./iterations/neb1_max2_image02_iter19_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 12:46:21
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 24 2.77 17 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 18 2.77 28 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 38 2.77 30 2.77 17 2.77 39 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 23 2.77 24 2.77 20 2.77
21 2.77 15 2.80 8 2.81 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 29 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 27 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.995 0.080- 47 2.76 46 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.329 0.158- 22 2.76 31 2.76 49 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 47 2.78 40 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.77 44 2.77 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77
31 2.77 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 41 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 22 2.77 21 2.77 37 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 25 2.76 19 2.76 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 25 2.77 41 2.77 33 2.78
43 2.78 49 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.79 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 46 2.76 24 2.76 29 2.76 35 2.77 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77
43 2.79 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 44 2.77 32 2.77 42 2.77 40 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.72 33 2.76 52 2.77 50 2.78 42 2.78 53 2.78 60 2.79 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.82
51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 49 2.78 34 2.79 55 2.79 43 2.79 51 2.79
62 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.78 55 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.80 62 2.80
41 2.80
61 0.411 0.913 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.235- 66 2.16 61 2.75 64 2.76 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.535 0.410 0.322- 69 0.94 66 1.59
66 0.453 0.562 0.301- 69 0.98 65 1.59 62 2.16 49 2.72
67 0.249 0.505 0.328- 70 0.99 68 1.55
68 0.104 0.640 0.327- 70 0.98 67 1.55
69 0.449 0.493 0.321- 65 0.94 66 0.98
70 0.151 0.540 0.320- 68 0.98 67 0.99
71 0.604 0.365 0.377-
72 0.328 0.500 0.394-
73 0.478 0.427 0.408-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660858900 0.663086260 0.000661220
0.411084420 0.913046920 0.000507960
0.411035920 0.663130520 0.000621450
0.160826240 0.913135190 0.000819290
0.910879540 0.412931430 0.000704400
0.911206070 0.162742190 0.001015310
0.661125070 0.412907660 0.000735120
0.161100880 0.163084010 0.000773210
0.910872610 0.913046680 0.000967880
0.910603440 0.663195780 0.000541220
0.660869020 0.912944260 0.000734550
0.160826020 0.663111950 0.000495340
0.661102270 0.162682150 0.000885430
0.411203970 0.412791060 0.000633930
0.411086580 0.162838130 0.000922250
0.161027430 0.412827490 0.000612450
0.744471830 0.745898690 0.079772130
0.744867360 0.495611890 0.079700950
0.494583780 0.746217170 0.079609250
0.994542580 0.495859520 0.079459730
0.494705440 0.995796320 0.079942470
0.244988900 0.246202680 0.080001480
0.244677430 0.996428480 0.079619960
0.995172600 0.245760240 0.079939610
0.494754060 0.495796930 0.079456720
0.244383470 0.745974990 0.079483950
0.244651380 0.495705730 0.079371570
0.994550340 0.745727360 0.079639360
0.744972710 0.245446810 0.079840330
0.744446780 0.995823320 0.080035170
0.494650650 0.245821860 0.079913070
0.994855020 0.995476640 0.080226140
0.328492980 0.328708540 0.157588520
0.077870030 0.578545630 0.156718800
0.078237560 0.328587830 0.157600840
0.828033150 0.578282590 0.157279450
0.578080390 0.078853890 0.157877380
0.578009000 0.828935490 0.157660700
0.327937360 0.079243010 0.157757060
0.827788020 0.829428340 0.157483710
0.578873810 0.578596850 0.156995300
0.579197900 0.328317290 0.157180420
0.328322850 0.578964940 0.156567100
0.829269570 0.327642560 0.157467750
0.327105260 0.830790630 0.156860800
0.078082200 0.078976000 0.157852660
0.078114320 0.828848510 0.157672840
0.828429940 0.078593770 0.157937560
0.412022340 0.411069960 0.235326000
0.411663060 0.160897880 0.237093230
0.159826300 0.411521240 0.235880420
0.661912660 0.161402880 0.236984830
0.161185870 0.662552840 0.235137960
0.911056060 0.912025890 0.237167110
0.909553940 0.662735190 0.235552870
0.661226220 0.912053400 0.237053920
0.161280350 0.161310270 0.237087420
0.911018440 0.411668890 0.236764200
0.911605390 0.161478010 0.237232610
0.663230380 0.411440670 0.235961620
0.411349010 0.912550620 0.236845970
0.411884230 0.664663680 0.234503560
0.161486640 0.912481980 0.236927250
0.661542040 0.662197590 0.236760430
0.534752850 0.409664940 0.321950630
0.453135770 0.562293800 0.300715000
0.249178810 0.504928920 0.328142550
0.104202760 0.639676320 0.327256710
0.448973090 0.493278620 0.320565390
0.151005130 0.540328740 0.319551690
0.604194480 0.364910870 0.377351330
0.328448670 0.500142340 0.394125100
0.477602600 0.426677720 0.407699800
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085890 0.66308626 0.00066122
0.41108442 0.91304692 0.00050796
0.41103592 0.66313052 0.00062145
0.16082624 0.91313519 0.00081929
0.91087954 0.41293143 0.00070440
0.91120607 0.16274219 0.00101531
0.66112507 0.41290766 0.00073512
0.16110088 0.16308401 0.00077321
0.91087261 0.91304668 0.00096788
0.91060344 0.66319578 0.00054122
0.66086902 0.91294426 0.00073455
0.16082602 0.66311195 0.00049534
0.66110227 0.16268215 0.00088543
0.41120397 0.41279106 0.00063393
0.41108658 0.16283813 0.00092225
0.16102743 0.41282749 0.00061245
0.74447183 0.74589869 0.07977213
0.74486736 0.49561189 0.07970095
0.49458378 0.74621717 0.07960925
0.99454258 0.49585952 0.07945973
0.49470544 0.99579632 0.07994247
0.24498890 0.24620268 0.08000148
0.24467743 0.99642848 0.07961996
0.99517260 0.24576024 0.07993961
0.49475406 0.49579693 0.07945672
0.24438347 0.74597499 0.07948395
0.24465138 0.49570573 0.07937157
0.99455034 0.74572736 0.07963936
0.74497271 0.24544681 0.07984033
0.74444678 0.99582332 0.08003517
0.49465065 0.24582186 0.07991307
0.99485502 0.99547664 0.08022614
0.32849298 0.32870854 0.15758852
0.07787003 0.57854563 0.15671880
0.07823756 0.32858783 0.15760084
0.82803315 0.57828259 0.15727945
0.57808039 0.07885389 0.15787738
0.57800900 0.82893549 0.15766070
0.32793736 0.07924301 0.15775706
0.82778802 0.82942834 0.15748371
0.57887381 0.57859685 0.15699530
0.57919790 0.32831729 0.15718042
0.32832285 0.57896494 0.15656710
0.82926957 0.32764256 0.15746775
0.32710526 0.83079063 0.15686080
0.07808220 0.07897600 0.15785266
0.07811432 0.82884851 0.15767284
0.82842994 0.07859377 0.15793756
0.41202234 0.41106996 0.23532600
0.41166306 0.16089788 0.23709323
0.15982630 0.41152124 0.23588042
0.66191266 0.16140288 0.23698483
0.16118587 0.66255284 0.23513796
0.91105606 0.91202589 0.23716711
0.90955394 0.66273519 0.23555287
0.66122622 0.91205340 0.23705392
0.16128035 0.16131027 0.23708742
0.91101844 0.41166889 0.23676420
0.91160539 0.16147801 0.23723261
0.66323038 0.41144067 0.23596162
0.41134901 0.91255062 0.23684597
0.41188423 0.66466368 0.23450356
0.16148664 0.91248198 0.23692725
0.66154204 0.66219759 0.23676043
0.53475285 0.40966494 0.32195063
0.45313577 0.56229380 0.30071500
0.24917881 0.50492892 0.32814255
0.10420276 0.63967632 0.32725671
0.44897309 0.49327862 0.32056539
0.15100513 0.54032874 0.31955169
0.60419448 0.36491087 0.37735133
0.32844867 0.50014234 0.39412510
0.47760260 0.42667772 0.40769980
position of ions in cartesian coordinates (Angst):
11.00266096 6.36664689 0.01921004
9.61908074 8.76665327 0.01475746
8.23314414 6.36707185 0.01805462
6.84498287 8.76750080 0.02380235
12.38789396 3.96477617 0.02046452
11.00460282 1.56257507 0.02949720
9.61875959 3.96454794 0.02135701
2.69015713 1.56585706 0.02246362
15.16018064 8.76665097 0.02811925
13.77216059 6.36769845 0.01572375
12.38784830 8.76566758 0.02134045
5.45898929 6.36689355 0.01439082
8.23139440 1.56199859 0.02572388
6.84726321 3.96342840 0.01841720
5.46036034 1.56349624 0.02679359
4.07378310 3.96377819 0.01779315
12.38873558 7.16177345 2.31757277
11.00566861 4.75863562 2.31550482
9.62001746 7.16483135 2.31284072
13.77516530 4.76101325 2.30849680
11.00489565 9.56117465 2.32252156
4.08097927 2.36392400 2.32423594
8.23636468 9.56724436 2.31315187
12.39573761 2.35967590 2.32243847
8.23371345 4.76041229 2.30840935
6.84472936 7.16250605 2.30920045
5.46034471 4.75953663 2.30593554
15.16038103 7.16012842 2.31371548
9.62005919 2.35666649 2.31955415
13.77390235 9.56143389 2.32521472
6.84684284 2.36026755 2.32166742
16.54823144 9.55810523 2.33076286
5.46414763 3.15610702 4.57832658
4.07047550 5.55492695 4.55305912
2.68892189 3.15494802 4.57868451
12.38600016 5.55240136 4.56934735
6.84624149 0.75711850 4.58671866
11.00348927 7.95905431 4.58042358
4.07508802 0.76085465 4.58322307
13.77549615 7.96378643 4.57528160
9.62533779 5.55541874 4.56109211
8.24151890 3.15235042 4.56647029
6.84954506 5.55895297 4.54865187
11.01029794 3.14587198 4.57481792
8.23202870 7.97686651 4.55718456
1.30348892 0.75829094 4.58600049
5.46072523 7.95821917 4.58077628
9.62039972 0.75462095 4.58846703
6.84679556 3.94690320 6.83678786
5.45599604 1.54486686 6.88813016
4.05322517 3.95123618 6.85289510
8.23328754 1.54971563 6.88498088
5.45987951 6.36152524 6.83132485
15.15655583 8.75684982 6.89027655
13.75797164 6.36327608 6.84337898
12.38687010 8.75711396 6.88698811
2.68231426 1.54882644 6.88796136
12.38243511 3.95265385 6.87857104
11.00202212 1.55043700 6.89217948
9.63396877 3.95046259 6.85525416
9.61926301 8.76188803 6.88094666
8.25104827 6.38179254 6.81289400
6.84868362 8.76122898 6.88330804
11.00530857 6.35811429 6.87846152
8.19970769 3.93341285 9.35344229
8.14091769 5.39888441 8.73649602
5.56166816 4.84809342 9.53333250
4.70129869 6.14187550 9.50759671
7.71218433 4.73623265 9.31319773
4.66946358 5.18798609 9.28374730
8.72150812 3.50370502 10.96296624
6.41399094 4.80213490 11.45028471
7.66039811 4.09676168 11.84466249
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4620 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4223837E+04 (-0.2538333E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14422.484442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004060 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635266
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403539.08386003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52253343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00104188
eigenvalues EBANDS = 2470.08584250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.83662970 eV
energy without entropy = 4223.83767158 energy(sigma->0) = 4223.83697700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4327651E+04 (-0.3926644E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14422.484442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004060 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635266
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403539.08386003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52253343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00000674
eigenvalues EBANDS = -1857.56612902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.81430667 eV
energy without entropy = -103.81429994 energy(sigma->0) = -103.81430443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3230601E+03 (-0.3016278E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14422.484442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004060 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635266
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403539.08386003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52253343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00984590
eigenvalues EBANDS = -2180.63605477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.87437979 eV
energy without entropy = -426.88422569 energy(sigma->0) = -426.87766176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10672
total energy-change (2. order) :-0.8467688E+01 (-0.8367576E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14422.484442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004060 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635266
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403539.08386003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52253343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01059599
eigenvalues EBANDS = -2189.10449250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.34206744 eV
energy without entropy = -435.35266342 energy(sigma->0) = -435.34559943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.3001934E+00 (-0.2994039E+00)
number of electron 674.0000009 magnetization 69.8683777
augmentation part 188.3186826 magnetization 53.6550645
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14422.484442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98239E+01 rms(broyden)= 0.98234E+01
rms(prec ) = 0.99019E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635266
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403539.08386003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52253343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01061287
eigenvalues EBANDS = -2189.40470276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.64226080 eV
energy without entropy = -435.65287368 energy(sigma->0) = -435.64579843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.4599862E+02 (-0.1124997E+02)
number of electron 674.0000009 magnetization 67.3256764
augmentation part 199.4713681 magnetization 50.7544749
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.870271 electrons x Angstroem
Tr[quadrupol] -14409.563158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022157 eV
added-field ion interaction 9.916383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73424E+01 rms(broyden)= 0.73417E+01
rms(prec ) = 0.79424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.54651798
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402701.76931612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08801483
PAW double counting = 51963.60844181 -50255.56521855
entropy T*S EENTRO = 0.00560041
eigenvalues EBANDS = -2905.36255815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.64363849 eV
energy without entropy = -389.64923889 energy(sigma->0) = -389.64550529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11372
total energy-change (2. order) :-0.4277582E+03 (-0.4470793E+02)
number of electron 674.0000007 magnetization 65.8726670
augmentation part 181.6114022 magnetization 46.2506578
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.672236 electrons x Angstroem
Tr[quadrupol] -14429.725729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.302421 eV
added-field ion interaction -76.027435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15100E+02 rms(broyden)= 0.15100E+02
rms(prec ) = 0.20445E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5759
1.0157 0.1361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.32243690
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403489.84630329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.92596556
PAW double counting = 55509.46313420 -53831.62978188
entropy T*S EENTRO = -0.00171995
eigenvalues EBANDS = -2420.44041437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -817.40180351 eV
energy without entropy = -817.40008356 energy(sigma->0) = -817.40123020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9956
total energy-change (2. order) : 0.3264868E+03 (-0.1059235E+02)
number of electron 674.0000009 magnetization 62.9244454
augmentation part 195.2492956 magnetization 50.5407754
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.447019 electrons x Angstroem
Tr[quadrupol] -14426.289078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061257 eV
added-field ion interaction 33.757718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90442E+01 rms(broyden)= 0.90439E+01
rms(prec ) = 0.10143E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6060
1.3465 0.3111 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.34875358
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403315.73010272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.78949157
PAW double counting = 57342.30148824 -55688.21267219
entropy T*S EENTRO = 0.00539489
eigenvalues EBANDS = -2355.22223465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -490.91500198 eV
energy without entropy = -490.92039687 energy(sigma->0) = -490.91680027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.6198510E+02 (-0.6695411E+01)
number of electron 674.0000009 magnetization 59.9442960
augmentation part 199.5596108 magnetization 50.0095099
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.901304 electrons x Angstroem
Tr[quadrupol] -14405.699668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023766 eV
added-field ion interaction -26.404987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62381E+01 rms(broyden)= 0.62378E+01
rms(prec ) = 0.85892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
1.7063 0.6887 0.3490 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.22353954
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402660.94382812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.56718830
PAW double counting = 60153.03506133 -58530.33042933
entropy T*S EENTRO = -0.00910805
eigenvalues EBANDS = -2860.27720630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.92990330 eV
energy without entropy = -428.92079526 energy(sigma->0) = -428.92686729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) : 0.5655728E+02 (-0.3698447E+01)
number of electron 674.0000009 magnetization 57.6167393
augmentation part 200.0610443 magnetization 41.6314649
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.802235 electrons x Angstroem
Tr[quadrupol] -14431.828138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.095024 eV
added-field ion interaction -63.553452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28670E+01 rms(broyden)= 0.28668E+01
rms(prec ) = 0.38802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7275
1.8479 0.6680 0.6680 0.3322 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.00381709
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403303.19313022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.44616746
PAW double counting = 60838.95006713 -59211.24043119
entropy T*S EENTRO = 0.01442220
eigenvalues EBANDS = -2134.15841221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.37262043 eV
energy without entropy = -372.38704263 energy(sigma->0) = -372.37742783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10406
total energy-change (2. order) :-0.1330784E+02 (-0.1690217E+01)
number of electron 674.0000009 magnetization 56.2079836
augmentation part 200.8542048 magnetization 40.5747245
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.171425 electrons x Angstroem
Tr[quadrupol] -14435.307307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000860 eV
added-field ion interaction 6.045068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41354E+01 rms(broyden)= 0.41345E+01
rms(prec ) = 0.55569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7266
2.1875 0.7351 0.5083 0.5083 0.2991 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.69650084
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403302.47127437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70634912
PAW double counting = 61497.93322998 -59875.33783226
entropy T*S EENTRO = -0.02076188
eigenvalues EBANDS = -2209.99155035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.68045961 eV
energy without entropy = -385.65969773 energy(sigma->0) = -385.67353898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9921
total energy-change (2. order) : 0.1295290E+02 (-0.4594702E+00)
number of electron 674.0000009 magnetization 55.0872522
augmentation part 200.9722156 magnetization 40.1119003
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.197213 electrons x Angstroem
Tr[quadrupol] -14430.166079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001138 eV
added-field ion interaction 6.954468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22912E+01 rms(broyden)= 0.22911E+01
rms(prec ) = 0.28000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6764
2.0883 0.5500 0.5500 0.5705 0.5705 0.1215 0.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.60562224
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403212.32150255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43366189
PAW double counting = 62039.85810129 -60423.83701114
entropy T*S EENTRO = -0.00989367
eigenvalues EBANDS = -2281.26141544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.72755808 eV
energy without entropy = -372.71766441 energy(sigma->0) = -372.72426019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10136
total energy-change (2. order) : 0.1999270E+01 (-0.1578545E+00)
number of electron 674.0000009 magnetization 54.2556140
augmentation part 201.0994370 magnetization 38.8702961
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.329077 electrons x Angstroem
Tr[quadrupol] -14426.077157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003168 eV
added-field ion interaction 8.658923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15719E+01 rms(broyden)= 0.15718E+01
rms(prec ) = 0.18424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6387
2.0822 0.6314 0.6314 0.1215 0.4829 0.4829 0.2856 0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.30804718
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403125.48302248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.50122155
PAW double counting = 61862.47639868 -60244.41921905
entropy T*S EENTRO = -0.01459295
eigenvalues EBANDS = -2369.90200046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.72828822 eV
energy without entropy = -370.71369527 energy(sigma->0) = -370.72342390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) :-0.2330991E+01 (-0.9546731E-01)
number of electron 674.0000009 magnetization 51.5705364
augmentation part 201.0266375 magnetization 35.6305682
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.362367 electrons x Angstroem
Tr[quadrupol] -14424.417718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003842 eV
added-field ion interaction 11.697230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12690E+01 rms(broyden)= 0.12690E+01
rms(prec ) = 0.14025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
2.1286 0.8878 0.8878 0.5960 0.4671 0.4671 0.2936 0.1215 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.34568059
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403091.78670527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.93348629
PAW double counting = 61845.54171183 -60226.96478309
entropy T*S EENTRO = -0.00912578
eigenvalues EBANDS = -2406.92442328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.05927941 eV
energy without entropy = -373.05015363 energy(sigma->0) = -373.05623748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11305
total energy-change (2. order) :-0.8193750E+01 (-0.2184399E+00)
number of electron 674.0000009 magnetization 49.0812189
augmentation part 201.0224604 magnetization 33.5939201
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.301694 electrons x Angstroem
Tr[quadrupol] -14420.721971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002663 eV
added-field ion interaction 17.839981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14138E+01 rms(broyden)= 0.14137E+01
rms(prec ) = 0.17042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
2.1420 1.0364 1.0364 0.7133 0.5674 0.5674 0.4541 0.1215 0.2778 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.48961102
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403026.97676976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.26304905
PAW double counting = 61994.74274024 -60376.97212726
entropy T*S EENTRO = -0.01305953
eigenvalues EBANDS = -2479.59135250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.25302943 eV
energy without entropy = -381.23996990 energy(sigma->0) = -381.24867625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11309
total energy-change (2. order) :-0.6041565E+01 (-0.2221582E+00)
number of electron 674.0000009 magnetization 47.3080055
augmentation part 200.5310336 magnetization 32.0601303
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.129814 electrons x Angstroem
Tr[quadrupol] -14421.961749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction 8.838213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14198E+01 rms(broyden)= 0.14198E+01
rms(prec ) = 0.17913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
2.1060 1.0428 1.0428 1.0053 0.6077 0.6077 0.1215 0.3660 0.3368 0.3158
0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.49001277
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403090.75357014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.73010148
PAW double counting = 61988.04289261 -60368.26139534
entropy T*S EENTRO = -0.00769475
eigenvalues EBANDS = -2411.33982077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.29459483 eV
energy without entropy = -387.28690008 energy(sigma->0) = -387.29202991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.1515484E+01 (-0.1203107E+00)
number of electron 674.0000009 magnetization 44.9262038
augmentation part 200.2035935 magnetization 29.7229668
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.066177 electrons x Angstroem
Tr[quadrupol] -14423.900022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction 2.333653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94275E+00 rms(broyden)= 0.94273E+00
rms(prec ) = 0.11761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
1.9374 1.8612 0.9292 0.9292 0.6663 0.6663 0.4659 0.4659 0.1215 0.2891
0.2409 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.98581767
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403156.04093819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.51400454
PAW double counting = 61924.95882553 -60303.53359540
entropy T*S EENTRO = -0.00656809
eigenvalues EBANDS = -2341.49250447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81007910 eV
energy without entropy = -388.80351101 energy(sigma->0) = -388.80788974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11057
total energy-change (2. order) :-0.3719045E+01 (-0.1135815E+00)
number of electron 674.0000009 magnetization 43.1240494
augmentation part 200.1735503 magnetization 28.9269334
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.003239 electrons x Angstroem
Tr[quadrupol] -14424.696390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.152876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79552E+00 rms(broyden)= 0.79551E+00
rms(prec ) = 0.95712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7277
2.0997 2.0997 0.9706 0.7066 0.7066 0.7677 0.4835 0.4835 0.1215 0.3210
0.2717 0.2410 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49941627
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403172.52499538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.72038863
PAW double counting = 61857.60912903 -60235.91150095
entropy T*S EENTRO = -0.00137469
eigenvalues EBANDS = -2323.72506607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.52912383 eV
energy without entropy = -392.52774915 energy(sigma->0) = -392.52866560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10487
total energy-change (2. order) :-0.2368877E+01 (-0.5033209E-01)
number of electron 674.0000009 magnetization 42.8870338
augmentation part 200.0066390 magnetization 28.4163655
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.022865 electrons x Angstroem
Tr[quadrupol] -14424.320721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.147412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84270E+00 rms(broyden)= 0.84158E+00
rms(prec ) = 0.99836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6801
2.1043 2.1043 0.9466 0.7102 0.7102 0.7741 0.4808 0.4808 0.1215 0.3238
0.2685 0.2423 0.1876 0.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.79968920
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403156.75623049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.79296640
PAW double counting = 61802.65700510 -60181.07658212
entropy T*S EENTRO = -0.01095759
eigenvalues EBANDS = -2341.10877074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.89800091 eV
energy without entropy = -394.88704332 energy(sigma->0) = -394.89434838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) :-0.1263639E+00 (-0.1114535E-01)
number of electron 674.0000009 magnetization 40.5686407
augmentation part 200.3277166 magnetization 27.2257953
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.085818 electrons x Angstroem
Tr[quadrupol] -14423.651156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction 4.562582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70974E+00 rms(broyden)= 0.70895E+00
rms(prec ) = 0.84857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
2.1720 2.1720 0.8259 0.8259 0.8486 0.8486 0.5247 0.5247 0.3478 0.3478
0.1215 0.2922 0.2396 0.1881 0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.21465861
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403136.81764293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.78994783
PAW double counting = 61778.65642081 -60157.00264356
entropy T*S EENTRO = -0.01240906
eigenvalues EBANDS = -2364.65757578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.02436477 eV
energy without entropy = -395.01195571 energy(sigma->0) = -395.02022842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11859
total energy-change (2. order) :-0.2380578E+01 (-0.4976870E-01)
number of electron 674.0000009 magnetization 37.7222149
augmentation part 200.4235108 magnetization 25.3268224
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.149065 electrons x Angstroem
Tr[quadrupol] -14423.316555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction 7.925128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68520E+00 rms(broyden)= 0.68516E+00
rms(prec ) = 0.79824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
2.3879 2.1984 1.1129 1.1129 0.6976 0.6976 0.6360 0.6360 0.4989 0.4989
0.1215 0.3113 0.2800 0.2301 0.1879 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.57677073
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403121.78335069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.94895079
PAW double counting = 61725.33875709 -60103.63271514
entropy T*S EENTRO = -0.01607932
eigenvalues EBANDS = -2383.64215568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.40494292 eV
energy without entropy = -397.38886360 energy(sigma->0) = -397.39958314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12442
total energy-change (2. order) :-0.2496406E+01 (-0.6799128E-01)
number of electron 674.0000009 magnetization 33.7153103
augmentation part 200.4430309 magnetization 22.3995729
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.196330 electrons x Angstroem
Tr[quadrupol] -14423.153831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001128 eV
added-field ion interaction 9.266433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70206E+00 rms(broyden)= 0.70205E+00
rms(prec ) = 0.79690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7846
2.9544 2.3196 1.3572 1.3572 0.7287 0.7287 0.7245 0.5297 0.5297 0.5531
0.3501 0.1215 0.2855 0.2424 0.2157 0.1875 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.91759770
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403116.99882953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.18877029
PAW double counting = 61658.70616878 -60036.62507184
entropy T*S EENTRO = -0.01497807
eigenvalues EBANDS = -2390.87988541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.90134878 eV
energy without entropy = -399.88637071 energy(sigma->0) = -399.89635609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12991
total energy-change (2. order) :-0.2956489E+01 (-0.1082084E+00)
number of electron 674.0000009 magnetization 28.8294802
augmentation part 200.3153863 magnetization 18.8901928
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.103316 electrons x Angstroem
Tr[quadrupol] -14424.339287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction 4.568094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59493E+00 rms(broyden)= 0.59493E+00
rms(prec ) = 0.65279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
4.5731 2.3493 1.5106 1.5106 0.7709 0.7709 0.7918 0.5403 0.5403 0.4921
0.4921 0.1215 0.3239 0.2844 0.2390 0.1882 0.1978 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.22007458
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403147.53001576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.02994421
PAW double counting = 61574.64102011 -59951.76564680
entropy T*S EENTRO = -0.01746477
eigenvalues EBANDS = -2357.24062852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.85783764 eV
energy without entropy = -402.84037287 energy(sigma->0) = -402.85201605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13493
total energy-change (2. order) :-0.3720979E+01 (-0.1376966E+00)
number of electron 674.0000009 magnetization 28.7062354
augmentation part 199.4747624 magnetization 20.4612162
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.087388 electrons x Angstroem
Tr[quadrupol] -14426.537341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction -3.863834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88792E+00 rms(broyden)= 0.88543E+00
rms(prec ) = 0.10032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8406
4.4746 2.3908 1.5448 1.5448 0.7698 0.7698 0.8153 0.5384 0.5384 0.4935
0.4935 0.1215 0.3245 0.2855 0.2391 0.1881 0.2005 0.1552 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78823513
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403195.90369363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.30865448
PAW double counting = 61452.17839057 -59828.19540395
entropy T*S EENTRO = -0.02556244
eigenvalues EBANDS = -2302.53431596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.57881648 eV
energy without entropy = -406.55325404 energy(sigma->0) = -406.57029567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10429
total energy-change (2. order) : 0.2695846E+00 (-0.4257339E-02)
number of electron 674.0000009 magnetization 28.3363602
augmentation part 199.7618848 magnetization 20.9946924
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.084931 electrons x Angstroem
Tr[quadrupol] -14426.483688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -3.755208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71904E+00 rms(broyden)= 0.71815E+00
rms(prec ) = 0.77341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
4.7700 2.2840 1.5100 1.5100 0.7683 0.7683 0.8589 0.5390 0.5390 0.5000
0.5000 0.3189 0.2888 0.1215 0.2200 0.2200 0.2383 0.1870 0.1870 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.89687314
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403193.03246058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.51329868
PAW double counting = 61448.59684598 -59824.62401520
entropy T*S EENTRO = -0.01517339
eigenvalues EBANDS = -2305.44947979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.30923185 eV
energy without entropy = -406.29405846 energy(sigma->0) = -406.30417405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) :-0.4694626E+00 (-0.1146238E-01)
number of electron 674.0000009 magnetization 26.2950095
augmentation part 199.7430730 magnetization 19.1121452
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.146981 electrons x Angstroem
Tr[quadrupol] -14427.148710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000632 eV
added-field ion interaction -6.498696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74623E+00 rms(broyden)= 0.74619E+00
rms(prec ) = 0.81172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8293
5.1734 2.2709 1.5098 1.5098 0.7751 0.7751 0.8515 0.5401 0.5401 0.5011
0.5011 0.4001 0.4001 0.3227 0.2860 0.1215 0.2388 0.1879 0.2005 0.1547
0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.15296428
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403208.37509616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.37277136
PAW double counting = 61463.59132919 -59839.86213900
entropy T*S EENTRO = -0.01922560
eigenvalues EBANDS = -2287.44417785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77869446 eV
energy without entropy = -406.75946886 energy(sigma->0) = -406.77228593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13674
total energy-change (2. order) :-0.1083269E+01 (-0.6286026E-01)
number of electron 674.0000009 magnetization 22.2165424
augmentation part 199.3186603 magnetization 14.7887772
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.385052 electrons x Angstroem
Tr[quadrupol] -14429.475075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004338 eV
added-field ion interaction -17.024914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10387E+01 rms(broyden)= 0.10378E+01
rms(prec ) = 0.11636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8547
5.8557 2.3587 1.5424 1.5424 0.8008 0.8008 0.8006 0.6181 0.6181 0.5299
0.5299 0.4689 0.4689 0.3207 0.2813 0.1215 0.2393 0.1738 0.1738 0.2046
0.1880 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.62304062
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403262.94201178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.13275497
PAW double counting = 61444.39443578 -59820.66119977
entropy T*S EENTRO = -0.03059984
eigenvalues EBANDS = -2223.18326241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.86196312 eV
energy without entropy = -407.83136328 energy(sigma->0) = -407.85176318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15500
total energy-change (2. order) :-0.3905423E+00 (-0.3480175E+00)
number of electron 674.0000009 magnetization 21.8267701
augmentation part 199.6035122 magnetization 17.0170378
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.726042 electrons x Angstroem
Tr[quadrupol] -14432.846803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015422 eV
added-field ion interaction -29.935394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82582E+00 rms(broyden)= 0.82529E+00
rms(prec ) = 0.88268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8190
5.8239 2.3593 1.5388 1.5388 0.8053 0.8053 0.8049 0.6229 0.6229 0.5275
0.5275 0.4651 0.4651 0.3210 0.2801 0.1215 0.2399 0.2100 0.1748 0.1748
0.1880 0.1680 0.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.70147646
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403333.64995249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.81541979
PAW double counting = 61351.05387899 -59726.83603616
entropy T*S EENTRO = -0.03346540
eigenvalues EBANDS = -2140.10870595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.25250547 eV
energy without entropy = -408.21904006 energy(sigma->0) = -408.24135033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11317
total energy-change (2. order) :-0.2486575E+00 (-0.1153209E-01)
number of electron 674.0000009 magnetization 21.7881137
augmentation part 199.5881657 magnetization 17.1947764
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.747226 electrons x Angstroem
Tr[quadrupol] -14433.221328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016335 eV
added-field ion interaction -28.579380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84148E+00 rms(broyden)= 0.84146E+00
rms(prec ) = 0.89825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7861
5.8260 2.3585 1.5390 1.5390 0.8040 0.8040 0.8065 0.6207 0.6207 0.5276
0.5276 0.4655 0.4655 0.3211 0.2801 0.2399 0.1215 0.2105 0.1880 0.1746
0.1746 0.1682 0.0416 0.0416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.05657756
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403339.54386799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.48335141
PAW double counting = 61345.67844166 -59721.45214802
entropy T*S EENTRO = -0.03360281
eigenvalues EBANDS = -2135.49479412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.50116299 eV
energy without entropy = -408.46756019 energy(sigma->0) = -408.48996206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.2909739E+00 (-0.3282697E-02)
number of electron 674.0000009 magnetization 20.5351552
augmentation part 199.5819401 magnetization 15.9530620
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.748531 electrons x Angstroem
Tr[quadrupol] -14433.099226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016392 eV
added-field ion interaction -28.629319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82728E+00 rms(broyden)= 0.82728E+00
rms(prec ) = 0.88788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8142
6.2980 2.3572 1.5484 1.5484 0.8095 0.8095 0.8355 0.4643 0.4643 0.5870
0.5870 0.5185 0.5185 0.4511 0.4511 0.3193 0.2802 0.1215 0.2389 0.2223
0.2223 0.1884 0.1884 0.1632 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.00658164
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403337.85778885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33333560
PAW double counting = 61350.08451298 -59725.82825276
entropy T*S EENTRO = -0.03371728
eigenvalues EBANDS = -2137.30168751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79213687 eV
energy without entropy = -408.75841959 energy(sigma->0) = -408.78089778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13319
total energy-change (2. order) :-0.5947618E+00 (-0.6663201E-02)
number of electron 674.0000009 magnetization 20.5574004
augmentation part 199.5431072 magnetization 16.5551758
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.820207 electrons x Angstroem
Tr[quadrupol] -14433.845293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019681 eV
added-field ion interaction -31.370720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84082E+00 rms(broyden)= 0.84082E+00
rms(prec ) = 0.90152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7828
6.2634 2.3602 1.5461 1.5461 0.8097 0.8097 0.8346 0.5871 0.5871 0.4217
0.4217 0.5181 0.5181 0.4495 0.4495 0.3189 0.2800 0.1215 0.2390 0.2290
0.2290 0.1873 0.1873 0.1642 0.1642 0.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.26189155
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403354.93710506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.05389214
PAW double counting = 61343.02666562 -59718.41516975
entropy T*S EENTRO = -0.03331899
eigenvalues EBANDS = -2118.14863349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38689865 eV
energy without entropy = -409.35357965 energy(sigma->0) = -409.37579232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10693
total energy-change (2. order) : 0.6415762E-01 (-0.1505225E-03)
number of electron 674.0000009 magnetization 20.8287385
augmentation part 199.5439369 magnetization 16.8124870
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.819134 electrons x Angstroem
Tr[quadrupol] -14433.834643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019630 eV
added-field ion interaction -31.329683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84127E+00 rms(broyden)= 0.84127E+00
rms(prec ) = 0.90198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7930
6.2422 2.3711 1.5408 1.5408 0.6372 0.8183 0.8183 0.8499 0.5562 0.5562
0.5997 0.5997 0.5127 0.5127 0.4429 0.4429 0.3188 0.2813 0.2530 0.2530
0.1215 0.2379 0.2067 0.1878 0.1664 0.1664 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.30297994
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403354.63235307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10764881
PAW double counting = 61342.74599931 -59718.13932908
entropy T*S EENTRO = -0.03342021
eigenvalues EBANDS = -2118.47914604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.32274103 eV
energy without entropy = -409.28932082 energy(sigma->0) = -409.31160096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11798
total energy-change (2. order) : 0.2773847E+00 (-0.2933911E-02)
number of electron 674.0000009 magnetization 21.2193616
augmentation part 199.5518051 magnetization 17.0346879
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.816140 electrons x Angstroem
Tr[quadrupol] -14433.820544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019487 eV
added-field ion interaction -31.215187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84783E+00 rms(broyden)= 0.84783E+00
rms(prec ) = 0.90642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8021
6.2078 2.3667 1.5335 1.5335 1.0971 0.8197 0.8197 0.7123 0.7123 0.8420
0.6040 0.6040 0.5152 0.5152 0.4551 0.4551 0.2861 0.2861 0.3213 0.2808
0.1215 0.2380 0.2135 0.2135 0.1870 0.1843 0.1662 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.41761872
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403354.17447127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.26714997
PAW double counting = 61338.26531900 -59713.63667800
entropy T*S EENTRO = -0.03364035
eigenvalues EBANDS = -2118.95553368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.04535630 eV
energy without entropy = -409.01171595 energy(sigma->0) = -409.03414285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11668
total energy-change (2. order) : 0.1493648E-01 (-0.2207602E-02)
number of electron 674.0000009 magnetization 23.7561795
augmentation part 199.5558425 magnetization 19.3698328
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.790917 electrons x Angstroem
Tr[quadrupol] -14433.607972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018301 eV
added-field ion interaction -30.250471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84102E+00 rms(broyden)= 0.84102E+00
rms(prec ) = 0.89992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8130
6.0548 2.3882 1.7717 1.5213 1.5213 0.8356 0.8356 0.8246 0.8246 0.8143
0.6128 0.6128 0.5210 0.5210 0.4602 0.4602 0.3274 0.3274 0.3192 0.1215
0.2784 0.2397 0.2397 0.2389 0.2059 0.1877 0.1800 0.1661 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.38352027
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403349.53698850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27942167
PAW double counting = 61343.79704420 -59719.18973350
entropy T*S EENTRO = -0.03379685
eigenvalues EBANDS = -2124.53476641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03041982 eV
energy without entropy = -408.99662296 energy(sigma->0) = -409.01915420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16871
total energy-change (2. order) : 0.4812857E+00 (-0.6816561E-01)
number of electron 674.0000009 magnetization 28.6994155
augmentation part 199.6161911 magnetization 22.7602100
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.640748 electrons x Angstroem
Tr[quadrupol] -14432.056404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012011 eV
added-field ion interaction -24.506892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78368E+00 rms(broyden)= 0.78368E+00
rms(prec ) = 0.83948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
5.9565 3.5915 2.2459 1.4470 1.4470 0.9613 0.9613 0.8401 0.8401 0.8018
0.6786 0.6786 0.5629 0.5629 0.4415 0.4415 0.4162 0.4162 0.3695 0.3193
0.3193 0.2977 0.1215 0.2364 0.2248 0.2046 0.1662 0.1662 0.1876 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.13338917
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403315.07695064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79582000
PAW double counting = 61347.96756357 -59723.38884601
entropy T*S EENTRO = -0.02860252
eigenvalues EBANDS = -2164.75638698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.54913410 eV
energy without entropy = -408.52053158 energy(sigma->0) = -408.53959992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17789
total energy-change (2. order) : 0.1389801E+01 (-0.5560394E-01)
number of electron 674.0000009 magnetization 31.6454913
augmentation part 199.7076113 magnetization 23.3289665
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.379765 electrons x Angstroem
Tr[quadrupol] -14429.251379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004219 eV
added-field ion interaction -14.524992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84884E+00 rms(broyden)= 0.84883E+00
rms(prec ) = 0.89845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8827
5.6436 4.7350 2.2301 1.4597 1.4597 0.9964 0.9964 0.7870 0.7870 0.7689
0.7689 0.7975 0.5717 0.5717 0.4496 0.4496 0.4529 0.4529 0.3334 0.3334
0.3325 0.2885 0.1215 0.2369 0.2216 0.2216 0.1662 0.1662 0.1877 0.1804
0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.12308129
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403253.31009428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.01873225
PAW double counting = 61375.19037382 -59751.29689176
entropy T*S EENTRO = -0.00609848
eigenvalues EBANDS = -2235.68331563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.15933348 eV
energy without entropy = -407.15323501 energy(sigma->0) = -407.15730066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16511
total energy-change (2. order) : 0.5941350E+00 (-0.1134184E-01)
number of electron 674.0000009 magnetization 30.1982860
augmentation part 199.7517633 magnetization 20.9765153
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.219036 electrons x Angstroem
Tr[quadrupol] -14427.427538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001404 eV
added-field ion interaction -8.377532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95485E+00 rms(broyden)= 0.95485E+00
rms(prec ) = 0.99585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
5.8811 4.1972 2.1991 1.4395 1.4395 0.9835 0.9835 0.8348 0.8348 0.7394
0.7394 0.8090 0.5704 0.5704 0.4521 0.4521 0.1876 0.4256 0.4256 0.3470
0.3470 0.3384 0.1215 0.2889 0.2369 0.2263 0.2263 0.1662 0.1662 0.1809
0.1876 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.27335728
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403212.49423794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.53290216
PAW double counting = 61381.30151446 -59757.82527245
entropy T*S EENTRO = -0.00519456
eigenvalues EBANDS = -2282.15314677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.56519851 eV
energy without entropy = -406.56000395 energy(sigma->0) = -406.56346699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13468
total energy-change (2. order) :-0.6375321E+00 (-0.4474550E-02)
number of electron 674.0000009 magnetization 26.5529400
augmentation part 199.7272305 magnetization 17.7150430
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.306897 electrons x Angstroem
Tr[quadrupol] -14428.469245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002755 eV
added-field ion interaction -11.738001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89908E+00 rms(broyden)= 0.89908E+00
rms(prec ) = 0.94427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
6.4045 2.8573 2.1724 1.0675 1.3950 1.3950 0.9722 0.9722 0.9329 0.9329
0.7617 0.7617 0.8256 0.5768 0.5768 0.4732 0.4732 0.4329 0.4329 0.3526
0.3526 0.3256 0.1215 0.2814 0.2435 0.2435 0.2385 0.1662 0.1662 0.1815
0.1875 0.2009 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.91153625
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403236.06035366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.94487057
PAW double counting = 61386.07808273 -59762.48599742
entropy T*S EENTRO = -0.00510558
eigenvalues EBANDS = -2255.39064285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.20273066 eV
energy without entropy = -407.19762508 energy(sigma->0) = -407.20102880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17269
total energy-change (2. order) :-0.1071716E+01 (-0.6605351E-01)
number of electron 674.0000009 magnetization 23.6630781
augmentation part 199.6646153 magnetization 15.9467398
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.560429 electrons x Angstroem
Tr[quadrupol] -14431.446851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009189 eV
added-field ion interaction -21.434923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79992E+00 rms(broyden)= 0.79991E+00
rms(prec ) = 0.85322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8531
6.7322 2.1259 2.1259 2.2162 1.4044 1.4044 1.0446 1.0446 0.9622 0.9622
0.7821 0.7821 0.8035 0.5871 0.5871 0.4883 0.4883 0.4622 0.4622 0.3547
0.3547 0.3225 0.1215 0.2823 0.2725 0.2725 0.2373 0.1662 0.1662 0.2141
0.2141 0.1810 0.1877 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.20818043
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403301.43570926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.96305730
PAW double counting = 61390.48645362 -59766.74541903
entropy T*S EENTRO = -0.00849190
eigenvalues EBANDS = -2180.54739675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.27444629 eV
energy without entropy = -408.26595439 energy(sigma->0) = -408.27161566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17363
total energy-change (2. order) : 0.6116592E-01 (-0.1293362E+00)
number of electron 674.0000009 magnetization 20.8400159
augmentation part 199.6386823 magnetization 14.2331361
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.804884 electrons x Angstroem
Tr[quadrupol] -14434.207501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018953 eV
added-field ion interaction -30.784641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80268E+00 rms(broyden)= 0.80266E+00
rms(prec ) = 0.86175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
7.2644 2.3392 2.3392 2.2035 1.4246 1.4246 1.1846 1.1846 0.9081 0.9081
0.7983 0.7983 0.7645 0.6017 0.6017 0.5043 0.5043 0.4557 0.4557 0.3981
0.3981 0.3326 0.3326 0.3339 0.1215 0.2826 0.2485 0.2368 0.2368 0.1662
0.1662 0.2022 0.1813 0.1876 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.84869849
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403356.33490914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79519048
PAW double counting = 61366.47130004 -59742.67214800
entropy T*S EENTRO = -0.02022315
eigenvalues EBANDS = -2116.10606839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.21328037 eV
energy without entropy = -408.19305722 energy(sigma->0) = -408.20653932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17262
total energy-change (2. order) : 0.7176281E+00 (-0.1112142E+00)
number of electron 674.0000009 magnetization 16.3550313
augmentation part 199.6112201 magnetization 11.1441503
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -1.056062 electrons x Angstroem
Tr[quadrupol] -14434.828376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032628 eV
added-field ion interaction -78.202407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82947E+00 rms(broyden)= 0.82945E+00
rms(prec ) = 0.88829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9161
8.3200 2.4461 2.4461 2.2118 1.3743 1.3743 1.4542 1.4542 0.8425 0.8425
0.8299 0.8299 0.7549 0.6622 0.6622 0.5694 0.5694 0.4814 0.4814 0.4037
0.4037 0.3739 0.3739 0.3212 0.1215 0.2745 0.2745 0.2660 0.2369 0.2277
0.1662 0.1662 0.2036 0.1812 0.1876 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.41725775
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403403.89689368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.14656042
PAW double counting = 61352.29360724 -59728.67536565
entropy T*S EENTRO = -0.03146670
eigenvalues EBANDS = -2020.55423095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.49565226 eV
energy without entropy = -407.46418556 energy(sigma->0) = -407.48516336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17739
total energy-change (2. order) : 0.1177698E+01 (-0.1729988E+00)
number of electron 674.0000009 magnetization 12.4286949
augmentation part 199.5584625 magnetization 9.6700411
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -1.352282 electrons x Angstroem
Tr[quadrupol] -14439.169105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.053499 eV
added-field ion interaction -75.929464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91826E+00 rms(broyden)= 0.91823E+00
rms(prec ) = 0.98016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9315
9.1307 2.4279 2.4279 2.2569 1.4955 1.4955 1.4781 1.4781 0.8200 0.8200
0.8504 0.8504 0.7036 0.7036 0.7551 0.5838 0.5838 0.4875 0.4875 0.4240
0.4240 0.3679 0.3679 0.1215 0.3215 0.2786 0.2745 0.2745 0.1662 0.1662
0.2376 0.2211 0.2211 0.1813 0.1876 0.2018 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1277.66932963
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403473.57644601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.87479787
PAW double counting = 61335.70808174 -59712.23137207
entropy T*S EENTRO = -0.02508707
eigenvalues EBANDS = -1952.54213769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.31795427 eV
energy without entropy = -406.29286720 energy(sigma->0) = -406.30959191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17440
total energy-change (2. order) : 0.1097038E+01 (-0.8859441E-01)
number of electron 674.0000009 magnetization 9.0307839
augmentation part 199.4970469 magnetization 7.9483959
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -1.617705 electrons x Angstroem
Tr[quadrupol] -14440.290541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.076561 eV
added-field ion interaction -129.445901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93808E+00 rms(broyden)= 0.93806E+00
rms(prec ) = 0.10059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
10.1214 2.4215 2.4215 2.2701 1.5187 1.5187 1.4829 1.4829 0.8083 0.8083
0.8643 0.8643 0.7336 0.7336 0.7405 0.5890 0.5890 0.4878 0.4878 0.4396
0.4396 0.3596 0.3596 0.3311 0.3047 0.3047 0.1215 0.2826 0.2419 0.2373
0.2373 0.1662 0.1662 0.1811 0.2010 0.2010 0.1877 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.12983016
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403536.59822439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.83227008
PAW double counting = 61321.50265106 -59697.93712496
entropy T*S EENTRO = -0.00860542
eigenvalues EBANDS = -1835.94659162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.22091577 eV
energy without entropy = -405.21231035 energy(sigma->0) = -405.21804730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16880
total energy-change (2. order) : 0.8102999E+00 (-0.4508978E-01)
number of electron 674.0000009 magnetization 9.0367738
augmentation part 199.0935241 magnetization 9.8211235
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -1.828106 electrons x Angstroem
Tr[quadrupol] -14444.339408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.097771 eV
added-field ion interaction -108.100981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15862E+01 rms(broyden)= 0.15858E+01
rms(prec ) = 0.16850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
10.1086 2.4249 2.4249 2.2696 1.5193 1.5193 1.4820 1.4820 0.8085 0.8085
0.8634 0.8634 0.7337 0.7337 0.7413 0.5889 0.5889 0.4876 0.4876 0.4393
0.4393 0.3592 0.3592 0.0021 0.3312 0.3051 0.3051 0.1215 0.2826 0.2418
0.2373 0.2373 0.1662 0.1662 0.2012 0.2012 0.1811 0.1877 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1245.45354027
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403588.35877223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.75088978
PAW double counting = 61309.52738951 -59685.80408851
entropy T*S EENTRO = 0.00474449
eigenvalues EBANDS = -1805.78919853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.41061591 eV
energy without entropy = -404.41536040 energy(sigma->0) = -404.41219741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11538
total energy-change (2. order) : 0.7803620E-01 (-0.1163480E-02)
number of electron 674.0000009 magnetization 7.9908538
augmentation part 199.0943204 magnetization 8.7824217
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -1.819470 electrons x Angstroem
Tr[quadrupol] -14444.996128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.096850 eV
added-field ion interaction -91.304424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15702E+01 rms(broyden)= 0.15702E+01
rms(prec ) = 0.16704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9051
10.2154 2.4050 2.4050 2.2754 1.5354 1.5354 1.4814 1.4814 0.8104 0.8104
0.8610 0.8610 0.7310 0.7310 0.7424 0.5886 0.5886 0.4871 0.4871 0.4420
0.4420 0.3603 0.3603 0.1178 0.1178 0.1215 0.3307 0.2987 0.2987 0.2831
0.2415 0.2365 0.2365 0.1662 0.1662 0.2018 0.1810 0.1936 0.1872 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1262.25101908
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403587.02236643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.78053431
PAW double counting = 61309.25206046 -59685.55425763
entropy T*S EENTRO = 0.00468627
eigenvalues EBANDS = -1823.84913508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.33257971 eV
energy without entropy = -404.33726598 energy(sigma->0) = -404.33414180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13922
total energy-change (2. order) : 0.2170970E+00 (-0.4838280E-02)
number of electron 674.0000009 magnetization 7.8499361
augmentation part 199.0591333 magnetization 8.9594782
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.876330 electrons x Angstroem
Tr[quadrupol] -14446.240416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.102998 eV
added-field ion interaction -82.961168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16263E+01 rms(broyden)= 0.16263E+01
rms(prec ) = 0.17288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
10.2678 2.4094 2.4094 2.2608 1.5343 1.5343 1.4728 1.4728 0.8169 0.8169
0.8588 0.8588 0.7208 0.7208 0.7404 0.5875 0.5875 0.3418 0.3418 0.4872
0.4872 0.4440 0.4440 0.3644 0.3644 0.3316 0.3092 0.3092 0.1215 0.2817
0.2466 0.2380 0.2380 0.1662 0.1662 0.2185 0.1812 0.1876 0.2014 0.1920
0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1270.58812679
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403600.08914190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.09032851
PAW double counting = 61304.40958887 -59680.64326041
entropy T*S EENTRO = 0.00835616
eigenvalues EBANDS = -1819.28436000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.11548267 eV
energy without entropy = -404.12383883 energy(sigma->0) = -404.11826805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11205
total energy-change (2. order) :-0.5321450E-01 (-0.5362740E-03)
number of electron 674.0000009 magnetization 6.9906534
augmentation part 199.0611686 magnetization 8.1354525
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.873208 electrons x Angstroem
Tr[quadrupol] -14446.452895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.102655 eV
added-field ion interaction -77.234178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15897E+01 rms(broyden)= 0.15897E+01
rms(prec ) = 0.16934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
10.8035 2.3342 2.3342 2.2763 1.5638 1.5638 1.4885 1.4885 0.8240 0.8240
0.8790 0.8790 0.6947 0.6947 0.7373 0.7373 0.7333 0.5875 0.5875 0.4913
0.4913 0.3991 0.3991 0.4143 0.4143 0.3633 0.3633 0.1215 0.3238 0.2840
0.2770 0.2770 0.2371 0.2340 0.2340 0.1662 0.1662 0.2015 0.1812 0.1876
0.1921 0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.31545974
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403598.01344284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.01110889
PAW double counting = 61309.38750842 -59685.62433045
entropy T*S EENTRO = 0.00935396
eigenvalues EBANDS = -1827.05923420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.16869717 eV
energy without entropy = -404.17805113 energy(sigma->0) = -404.17181516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15666
total energy-change (2. order) : 0.9456330E-01 (-0.5475761E-02)
number of electron 674.0000009 magnetization 4.4503853
augmentation part 199.0621766 magnetization 5.7670140
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.878839 electrons x Angstroem
Tr[quadrupol] -14446.450956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.103273 eV
added-field ion interaction -77.466338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14642E+01 rms(broyden)= 0.14642E+01
rms(prec ) = 0.15748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9626
12.4107 2.2251 2.2251 2.1940 1.5436 1.5436 1.5108 1.5108 1.0386 1.0386
0.9660 0.9660 0.8150 0.8150 0.7821 0.7821 0.7133 0.5830 0.5830 0.5102
0.5102 0.4612 0.4612 0.4522 0.4522 0.3708 0.3708 0.1215 0.3376 0.3002
0.3002 0.2807 0.2679 0.2348 0.2335 0.2335 0.1662 0.1662 0.2015 0.1812
0.1876 0.1921 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.08268133
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403596.35507009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.00342178
PAW double counting = 61336.63382209 -59712.76713648
entropy T*S EENTRO = 0.01502595
eigenvalues EBANDS = -1828.49175774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07413387 eV
energy without entropy = -404.08915981 energy(sigma->0) = -404.07914252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17667
total energy-change (2. order) : 0.7398303E+00 (-0.3184785E-01)
number of electron 674.0000009 magnetization 1.7182462
augmentation part 199.1456904 magnetization 3.1347534
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.907464 electrons x Angstroem
Tr[quadrupol] -14444.261910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.106444 eV
added-field ion interaction -129.867203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10801E+01 rms(broyden)= 0.10801E+01
rms(prec ) = 0.12040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9849
13.7196 2.1846 2.1846 2.1130 1.4531 1.4531 1.5161 1.5161 1.1656 1.1656
1.0977 1.0977 0.8113 0.8113 0.7988 0.7988 0.7054 0.5983 0.5983 0.5418
0.5418 0.4697 0.4697 0.4574 0.4574 0.3720 0.3720 0.1215 0.3224 0.3224
0.3192 0.2818 0.2818 0.2687 0.2368 0.2322 0.2322 0.1662 0.1662 0.2015
0.1812 0.1876 0.1921 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.67864541
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403598.05557576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.34121629
PAW double counting = 61432.00159900 -59807.97755532
entropy T*S EENTRO = 0.02803816
eigenvalues EBANDS = -1774.15555065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.33430355 eV
energy without entropy = -403.36234170 energy(sigma->0) = -403.34364960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17488
total energy-change (2. order) : 0.8678965E+00 (-0.2691859E-01)
number of electron 674.0000009 magnetization 12.7286816
augmentation part 199.3767432 magnetization 13.7091932
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -1.962552 electrons x Angstroem
Tr[quadrupol] -14443.853443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.112681 eV
added-field ion interaction -157.039935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96739E+00 rms(broyden)= 0.96718E+00
rms(prec ) = 0.10555E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
8.1891 2.3485 2.3485 1.7718 1.7718 1.2081 1.2081 1.2356 1.2356 0.7663
0.7663 0.9538 0.7920 0.7920 0.6635 0.5548 0.5548 0.5864 0.5864 0.3949
0.3949 0.3646 0.3646 0.1538 0.1538 0.3462 0.3462 0.3101 0.2797 0.2797
0.2674 0.2397 0.1689 0.2314 0.2098 0.2098 0.1746 0.1992 0.1840 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.49967603
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403608.45537508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.89083802
PAW double counting = 61518.31126062 -59894.19798620
entropy T*S EENTRO = 0.01626679
eigenvalues EBANDS = -1736.33596655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.46640706 eV
energy without entropy = -402.48267385 energy(sigma->0) = -402.47182932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2374762E+01 (-0.2916753E+00)
number of electron 674.0000009 magnetization 8.0034014
augmentation part 199.7054381 magnetization 6.8908762
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -1.269287 electrons x Angstroem
Tr[quadrupol] -14438.997911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047133 eV
added-field ion interaction -75.056488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97567E+00 rms(broyden)= 0.97556E+00
rms(prec ) = 0.10212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8822
9.7683 2.1782 2.1782 1.9322 1.9322 1.4117 1.4117 1.1399 1.1399 1.1095
0.7913 0.7913 0.8320 0.8320 0.6505 0.5899 0.5899 0.5553 0.5553 0.4256
0.4256 0.3771 0.3771 0.1385 0.1385 0.3647 0.3647 0.3172 0.2774 0.2774
0.2797 0.1582 0.1744 0.2073 0.2073 0.1866 0.1907 0.1994 0.2144 0.2400
0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.54867164
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403434.39172467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.65293749
PAW double counting = 61597.27452305 -59975.19866428
entropy T*S EENTRO = -0.01209742
eigenvalues EBANDS = -1989.51969375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.84116863 eV
energy without entropy = -404.82907121 energy(sigma->0) = -404.83713616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17824
total energy-change (2. order) : 0.3863985E+01 (-0.1574656E+00)
number of electron 674.0000009 magnetization 3.9377929
augmentation part 199.7325702 magnetization 4.0839478
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.426629 electrons x Angstroem
Tr[quadrupol] -14440.242648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.059543 eV
added-field ion interaction -97.130144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10157E+01 rms(broyden)= 0.10157E+01
rms(prec ) = 0.10595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9267
11.8251 2.1078 2.1078 1.8070 1.8070 1.4250 1.4250 1.1065 1.1065 1.4565
0.8865 0.8865 0.8375 0.8375 0.6503 0.5954 0.5954 0.5542 0.5542 0.5183
0.5183 0.3834 0.3834 0.1424 0.1424 0.3870 0.3734 0.3283 0.2918 0.2918
0.2828 0.2773 0.1584 0.1744 0.2365 0.2365 0.2211 0.2211 0.1866 0.1888
0.1977 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1256.46260517
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403459.04237778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.33949506
PAW double counting = 61672.21469762 -60050.46359727
entropy T*S EENTRO = 0.01511284
eigenvalues EBANDS = -1941.30799823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.97718329 eV
energy without entropy = -400.99229612 energy(sigma->0) = -400.98222090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17694
total energy-change (2. order) : 0.3044569E+01 (-0.7696420E-01)
number of electron 674.0000009 magnetization 0.2328302
augmentation part 199.7809833 magnetization 0.7278563
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -1.525591 electrons x Angstroem
Tr[quadrupol] -14440.699064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.068090 eV
added-field ion interaction -112.971476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10852E+01 rms(broyden)= 0.10852E+01
rms(prec ) = 0.11279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
14.3880 2.2015 2.2015 1.7042 1.7042 1.3868 1.3868 1.4455 1.0822 1.0822
0.9892 0.9892 0.8766 0.8766 0.6433 0.5842 0.5842 0.5946 0.5946 0.5776
0.5776 0.3922 0.3922 0.1401 0.1401 0.3977 0.3407 0.3407 0.3460 0.2879
0.2879 0.2938 0.2780 0.1561 0.1741 0.2382 0.2382 0.2230 0.2230 0.1864
0.1891 0.1975 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1240.61272608
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403470.03694621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.47158620
PAW double counting = 61705.10559953 -60083.58876155
entropy T*S EENTRO = 0.01900871
eigenvalues EBANDS = -1913.32070680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.93261471 eV
energy without entropy = -397.95162343 energy(sigma->0) = -397.93895095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17713
total energy-change (2. order) : 0.1957685E+01 (-0.4818238E-01)
number of electron 674.0000009 magnetization -2.2467982
augmentation part 199.8098474 magnetization -1.3141788
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -1.549170 electrons x Angstroem
Tr[quadrupol] -14441.126408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.070211 eV
added-field ion interaction -110.095331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11927E+01 rms(broyden)= 0.11927E+01
rms(prec ) = 0.12321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
17.0167 2.3227 2.3227 1.6393 1.6393 1.3850 1.3850 1.1443 1.1443 1.2203
0.9796 0.9796 1.0496 1.0496 0.7023 0.7023 0.6384 0.5627 0.5627 0.5995
0.5995 0.3934 0.3934 0.3917 0.3917 0.4134 0.1410 0.1410 0.3437 0.3231
0.2980 0.2980 0.2775 0.1571 0.2645 0.1744 0.2370 0.2370 0.2204 0.2204
0.1968 0.2041 0.1868 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.48675023
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403462.86146177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.67355803
PAW double counting = 61750.17802830 -60128.77546774
entropy T*S EENTRO = 0.01011118
eigenvalues EBANDS = -1922.49132755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.97493000 eV
energy without entropy = -395.98504118 energy(sigma->0) = -395.97830039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17440
total energy-change (2. order) : 0.3467298E+00 (-0.1802405E-01)
number of electron 674.0000009 magnetization -3.4781354
augmentation part 199.8134243 magnetization -2.2383398
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -1.504086 electrons x Angstroem
Tr[quadrupol] -14441.270278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.066184 eV
added-field ion interaction -93.428425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12304E+01 rms(broyden)= 0.12304E+01
rms(prec ) = 0.12668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8222
8.8563 1.3323 1.3323 1.6516 1.4975 1.4975 1.2631 1.2631 1.2342 1.2342
0.8937 0.8617 0.7745 0.7745 0.6377 0.6377 0.5543 0.5543 0.4675 0.4675
0.5219 0.3736 0.3736 0.1520 0.1520 0.3234 0.2835 0.2835 0.2835 0.2727
0.1560 0.2477 0.2477 0.1707 0.2342 0.2305 0.2155 0.1981 0.1981 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1260.15768315
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403438.35995625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.57086145
PAW double counting = 61769.60941333 -60148.13771374
entropy T*S EENTRO = 0.01728685
eigenvalues EBANDS = -1963.29065434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.62820023 eV
energy without entropy = -395.64548709 energy(sigma->0) = -395.63396252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17115
total energy-change (2. order) : 0.1528117E+00 (-0.9128148E-02)
number of electron 674.0000009 magnetization -4.9104044
augmentation part 199.8431174 magnetization -3.5661283
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -1.390092 electrons x Angstroem
Tr[quadrupol] -14440.190261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.056532 eV
added-field ion interaction -82.200004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12148E+01 rms(broyden)= 0.12148E+01
rms(prec ) = 0.12493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8409
9.2386 1.9724 1.4981 1.4981 1.6320 1.6320 1.1988 1.1988 1.2195 1.2195
0.9109 0.7922 0.7922 0.8204 0.6472 0.6472 0.5823 0.5823 0.5521 0.4327
0.4327 0.4160 0.3733 0.3733 0.1569 0.1569 0.2754 0.2754 0.3235 0.1455
0.1716 0.2792 0.2707 0.1878 0.1994 0.1994 0.2457 0.2457 0.2202 0.2277
0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1271.39575592
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403395.80208146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.22750318
PAW double counting = 61759.23201791 -60137.84756146
entropy T*S EENTRO = 0.02060080
eigenvalues EBANDS = -2016.50650280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.47538858 eV
energy without entropy = -395.49598938 energy(sigma->0) = -395.48225551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16799
total energy-change (2. order) :-0.4202525E+00 (-0.6645142E-02)
number of electron 674.0000009 magnetization -4.8559710
augmentation part 199.8421159 magnetization -3.4773448
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -1.398894 electrons x Angstroem
Tr[quadrupol] -14439.842539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057250 eV
added-field ion interaction -78.546692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11371E+01 rms(broyden)= 0.11371E+01
rms(prec ) = 0.11728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8453
9.5909 2.1374 1.5213 1.5213 1.5956 1.5956 1.1931 1.1931 1.2219 1.2219
0.8429 0.8429 0.8565 0.8113 0.6455 0.6455 0.5866 0.5866 0.5811 0.4417
0.4417 0.4335 0.3648 0.3648 0.3621 0.3621 0.1346 0.1346 0.3240 0.3188
0.1597 0.1728 0.2734 0.2734 0.1873 0.2008 0.2008 0.2103 0.2433 0.2433
0.2282 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.04835009
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403381.77032580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.87235339
PAW double counting = 61702.15903412 -60080.75698782
entropy T*S EENTRO = 0.02384452
eigenvalues EBANDS = -2034.27678890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.89564109 eV
energy without entropy = -395.91948562 energy(sigma->0) = -395.90358927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15513
total energy-change (2. order) :-0.7810350E+00 (-0.4518130E-02)
number of electron 674.0000009 magnetization -3.8749437
augmentation part 199.8366029 magnetization -2.5021741
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -1.384603 electrons x Angstroem
Tr[quadrupol] -14439.324220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.056087 eV
added-field ion interaction -77.744250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10227E+01 rms(broyden)= 0.10227E+01
rms(prec ) = 0.10628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
9.8204 2.1560 1.5088 1.5088 1.5049 1.5049 1.1364 1.1364 1.3160 1.3160
0.9565 0.9565 0.8774 0.6826 0.6826 0.6954 0.5158 0.5158 0.5805 0.5805
0.5723 0.4998 0.4998 0.1198 0.1198 0.3761 0.3761 0.3296 0.3296 0.2923
0.2923 0.2976 0.1641 0.2702 0.1752 0.1863 0.2006 0.2006 0.2095 0.2280
0.2432 0.2432 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.85195644
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403371.01905088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.24245144
PAW double counting = 61637.74479606 -60016.35040234
entropy T*S EENTRO = 0.02380049
eigenvalues EBANDS = -2045.97510664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.67667610 eV
energy without entropy = -396.70047659 energy(sigma->0) = -396.68460960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15298
total energy-change (2. order) :-0.1139789E+01 (-0.5881614E-02)
number of electron 674.0000009 magnetization -1.8360638
augmentation part 199.8310715 magnetization -0.4932953
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -1.332911 electrons x Angstroem
Tr[quadrupol] -14438.500321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051977 eV
added-field ion interaction -74.841823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89521E+00 rms(broyden)= 0.89521E+00
rms(prec ) = 0.94051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
9.4145 1.9464 1.9464 2.0901 1.5273 1.5273 1.1184 1.1184 1.2941 1.2941
1.0804 1.0804 0.8899 0.7916 0.6709 0.6709 0.5936 0.5936 0.5912 0.5912
0.5552 0.4539 0.4539 0.4547 0.1268 0.1268 0.3741 0.3741 0.3251 0.3011
0.3011 0.2986 0.1574 0.2692 0.2646 0.1729 0.2428 0.2346 0.2273 0.2273
0.2123 0.1975 0.1975 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.75849266
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403354.79927224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.27520498
PAW double counting = 61570.26175811 -59948.87521811
entropy T*S EENTRO = 0.02045160
eigenvalues EBANDS = -2065.26276162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.81646531 eV
energy without entropy = -397.83691691 energy(sigma->0) = -397.82328251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16496
total energy-change (2. order) :-0.2129023E+01 (-0.1870713E-01)
number of electron 674.0000009 magnetization -0.5372708
augmentation part 199.8229489 magnetization 0.6102396
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.194196 electrons x Angstroem
Tr[quadrupol] -14436.850126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041721 eV
added-field ion interaction -63.490010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76697E+00 rms(broyden)= 0.76697E+00
rms(prec ) = 0.81765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8595
8.6837 2.1667 1.9577 1.9577 1.4943 1.4943 1.0658 1.0658 1.1097 1.1097
1.1589 1.1589 0.8613 0.6649 0.6649 0.5793 0.5793 0.4892 0.4892 0.5337
0.5337 0.3874 0.3874 0.1151 0.1151 0.3512 0.1601 0.1917 0.1917 0.1747
0.1893 0.2075 0.2075 0.2987 0.2995 0.2750 0.2750 0.2510 0.2382 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.12056087
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403317.59051584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.42841859
PAW double counting = 61511.54452633 -59890.12211232
entropy T*S EENTRO = 0.01185766
eigenvalues EBANDS = -2114.14310294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.94548833 eV
energy without entropy = -399.95734599 energy(sigma->0) = -399.94944088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15820
total energy-change (2. order) :-0.1322384E+01 (-0.7850200E-02)
number of electron 674.0000009 magnetization -1.1246913
augmentation part 199.8138212 magnetization -0.1621183
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.088654 electrons x Angstroem
Tr[quadrupol] -14435.597163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034673 eV
added-field ion interaction -57.878819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70885E+00 rms(broyden)= 0.70885E+00
rms(prec ) = 0.76270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8656
9.0161 2.1736 2.0616 2.0616 1.5084 1.5084 1.0598 1.0598 1.1096 1.1096
1.2195 1.2195 0.8643 0.6684 0.6684 0.5885 0.5885 0.4980 0.4980 0.5405
0.5405 0.3870 0.3870 0.4052 0.1269 0.1269 0.3180 0.1575 0.1950 0.1950
0.1748 0.1892 0.2053 0.2065 0.2997 0.2811 0.2784 0.2378 0.2430 0.2525
0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.73880079
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403290.71983533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.19110427
PAW double counting = 61502.68938520 -59881.27990065
entropy T*S EENTRO = 0.01059166
eigenvalues EBANDS = -2146.70289798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.26787273 eV
energy without entropy = -401.27846439 energy(sigma->0) = -401.27140328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15231
total energy-change (2. order) :-0.1716938E-02 (-0.2741877E-02)
number of electron 674.0000009 magnetization -0.2663800
augmentation part 199.8352127 magnetization 0.7662339
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.018300 electrons x Angstroem
Tr[quadrupol] -14434.830445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030336 eV
added-field ion interaction -54.138426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70601E+00 rms(broyden)= 0.70601E+00
rms(prec ) = 0.75535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8771
9.0116 2.2747 2.2747 2.1581 1.4970 1.4970 1.3907 1.3907 1.0786 1.0786
1.1426 1.1426 0.8354 0.6997 0.6997 0.5181 0.5181 0.5491 0.5491 0.5843
0.5261 0.5261 0.3974 0.3974 0.1452 0.1452 0.3481 0.1442 0.1696 0.2937
0.2937 0.2936 0.1927 0.1927 0.1893 0.2018 0.2807 0.2160 0.2642 0.2379
0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.48353015
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403268.62595491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.98726330
PAW double counting = 61500.31086517 -59878.87562401
entropy T*S EENTRO = 0.01083926
eigenvalues EBANDS = -2172.36538794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.26958967 eV
energy without entropy = -401.28042893 energy(sigma->0) = -401.27320276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16651
total energy-change (2. order) :-0.2306985E+01 (-0.2544774E-01)
number of electron 674.0000009 magnetization -0.5009804
augmentation part 199.8416740 magnetization 0.4040292
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.819387 electrons x Angstroem
Tr[quadrupol] -14432.411587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019642 eV
added-field ion interaction -43.563108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62792E+00 rms(broyden)= 0.62792E+00
rms(prec ) = 0.67829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8774
9.2249 2.4855 2.4855 2.1856 1.4962 1.4962 1.3407 1.3407 1.0925 1.0925
1.1499 1.1499 0.8246 0.5230 0.5230 0.6803 0.6803 0.5460 0.5460 0.5591
0.5299 0.5299 0.4473 0.1182 0.1182 0.3108 0.3108 0.3894 0.3727 0.3021
0.2917 0.1614 0.1684 0.1873 0.1873 0.1972 0.2019 0.2681 0.2373 0.2373
0.2428 0.2386 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.06954271
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403211.59027507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.81695274
PAW double counting = 61489.60747201 -59868.08258961
entropy T*S EENTRO = 0.01153482
eigenvalues EBANDS = -2240.21409126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.57657435 eV
energy without entropy = -403.58810917 energy(sigma->0) = -403.58041929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13238
total energy-change (2. order) :-0.1189222E+00 (-0.1252324E-02)
number of electron 674.0000009 magnetization -0.4868447
augmentation part 199.8509059 magnetization 0.4457090
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.775922 electrons x Angstroem
Tr[quadrupol] -14431.935542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017613 eV
added-field ion interaction -41.252280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61566E+00 rms(broyden)= 0.61566E+00
rms(prec ) = 0.66449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
9.2562 2.6890 2.6890 2.2152 1.4759 1.4759 1.0955 1.0955 1.1765 1.1765
1.2955 1.2955 0.9025 0.7358 0.7358 0.3702 0.3702 0.5656 0.5656 0.5111
0.5111 0.5574 0.2705 0.2705 0.4677 0.4294 0.4294 0.3644 0.3644 0.1411
0.1576 0.2913 0.2913 0.1734 0.1943 0.1943 0.1944 0.2033 0.2725 0.2639
0.2428 0.2428 0.2470 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.38239888
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403198.23884415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62739958
PAW double counting = 61490.62684045 -59869.09738691
entropy T*S EENTRO = 0.01130513
eigenvalues EBANDS = -2255.81208882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.69549652 eV
energy without entropy = -403.70680165 energy(sigma->0) = -403.69926490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14468
total energy-change (2. order) :-0.3818049E+00 (-0.3265765E-02)
number of electron 674.0000009 magnetization 2.6013990
augmentation part 199.8615249 magnetization 3.5208728
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.695639 electrons x Angstroem
Tr[quadrupol] -14430.941647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014157 eV
added-field ion interaction -36.983988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59305E+00 rms(broyden)= 0.59305E+00
rms(prec ) = 0.64032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
2.8988 1.5580 1.5580 1.9274 1.9274 1.6300 1.2199 1.2199 1.1258 1.1258
1.1694 0.7744 0.7744 0.7692 0.5920 0.5920 0.6889 0.6889 0.5352 0.5017
0.5017 0.3651 0.3651 0.1211 0.3694 0.3694 0.1521 0.3435 0.2984 0.2984
0.1766 0.1891 0.1990 0.2742 0.2624 0.2624 0.2189 0.2300 0.2300 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.65414698
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403172.91702715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20814105
PAW double counting = 61474.67693165 -59853.14689783
entropy T*S EENTRO = 0.01130232
eigenvalues EBANDS = -2285.36877771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07730138 eV
energy without entropy = -404.08860369 energy(sigma->0) = -404.08106882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17869
total energy-change (2. order) :-0.8151072E+01 (-0.9516565E+00)
number of electron 674.0000009 magnetization 3.1240656
augmentation part 200.2397349 magnetization 2.4351430
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.017948 electrons x Angstroem
Tr[quadrupol] -14422.329919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.954199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95644E+00 rms(broyden)= 0.95421E+00
rms(prec ) = 0.95905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
3.8480 1.9550 1.9550 1.4131 1.4131 1.7288 1.1992 1.1992 1.1017 1.1017
1.0985 0.8113 0.8113 0.7931 0.7501 0.7501 0.5902 0.5902 0.0021 0.5377
0.4015 0.4015 0.4806 0.3906 0.3824 0.3824 0.3462 0.2964 0.2964 0.1518
0.1518 0.1971 0.1971 0.1929 0.2964 0.2266 0.2266 0.2611 0.2735 0.2473
0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.60648212
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402966.90244340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53631397
PAW double counting = 61318.95595282 -59697.15521291
entropy T*S EENTRO = 0.00977538
eigenvalues EBANDS = -2532.08412050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.22837320 eV
energy without entropy = -412.23814858 energy(sigma->0) = -412.23163166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15866
total energy-change (2. order) :-0.3327965E+00 (-0.3838516E-01)
number of electron 674.0000009 magnetization 2.9343009
augmentation part 200.2175401 magnetization 2.1686043
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.012379 electrons x Angstroem
Tr[quadrupol] -14422.486346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.695097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81995E+00 rms(broyden)= 0.81983E+00
rms(prec ) = 0.82536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7110
3.9421 1.4642 1.4642 1.9177 1.9177 1.7295 1.1912 1.1912 1.1154 1.1154
1.0830 0.8390 0.8390 0.7915 0.7452 0.7452 0.5777 0.5777 0.0008 0.5370
0.4010 0.4010 0.4926 0.0527 0.3978 0.3978 0.1472 0.1472 0.3647 0.3440
0.2894 0.2894 0.1796 0.3040 0.1911 0.2029 0.2275 0.2275 0.2735 0.2635
0.2478 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34738473
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402972.72723257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43250379
PAW double counting = 61338.65521838 -59716.84629653
entropy T*S EENTRO = 0.01147503
eigenvalues EBANDS = -2526.23910182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56116967 eV
energy without entropy = -412.57264471 energy(sigma->0) = -412.56499468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12491
total energy-change (2. order) : 0.1945113E+00 (-0.2835964E-02)
number of electron 674.0000009 magnetization 3.0529199
augmentation part 200.2204271 magnetization 2.3155561
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.014547 electrons x Angstroem
Tr[quadrupol] -14422.486659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.860191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80805E+00 rms(broyden)= 0.80805E+00
rms(prec ) = 0.81361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7035
3.9472 1.4696 1.4696 1.9049 1.9049 1.7296 1.1973 1.1973 1.1133 1.1133
1.0751 0.8325 0.8325 0.7689 0.7689 0.7666 0.6083 0.6083 0.1187 0.1774
0.1774 0.5299 0.4948 0.3761 0.3761 0.4096 0.4096 0.1164 0.1433 0.3495
0.3455 0.1758 0.2807 0.2807 0.3076 0.1915 0.2052 0.2267 0.2267 0.2740
0.2657 0.2477 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51247689
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402972.42209336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50587582
PAW double counting = 61340.66177713 -59718.85830517
entropy T*S EENTRO = 0.01050034
eigenvalues EBANDS = -2526.58176937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.36665840 eV
energy without entropy = -412.37715875 energy(sigma->0) = -412.37015852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) :-0.1171174E-01 (-0.6737671E-03)
number of electron 674.0000009 magnetization 3.0430342
augmentation part 200.2212869 magnetization 2.2880615
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.027045 electrons x Angstroem
Tr[quadrupol] -14422.350019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.599248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80772E+00 rms(broyden)= 0.80772E+00
rms(prec ) = 0.81337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
3.9461 1.4886 1.4886 1.9175 1.9175 1.7380 1.0901 1.0901 1.1188 1.1188
1.1083 0.8266 0.8266 0.1713 0.6924 0.6924 0.7551 0.7551 0.7655 0.3091
0.3091 0.5313 0.4179 0.4179 0.4776 0.3946 0.3946 0.1271 0.3217 0.3217
0.3551 0.1463 0.3344 0.3068 0.2019 0.2019 0.1918 0.2071 0.2108 0.2726
0.2600 0.2505 0.2361 0.2361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.25151900
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402969.39525217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48991552
PAW double counting = 61338.16153850 -59716.36073475
entropy T*S EENTRO = 0.01108381
eigenvalues EBANDS = -2530.34131937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37837015 eV
energy without entropy = -412.38945396 energy(sigma->0) = -412.38206475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11354
total energy-change (2. order) :-0.3860844E-01 (-0.1166635E-02)
number of electron 674.0000009 magnetization 8.4036077
augmentation part 200.2174090 magnetization 7.6481744
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.013901 electrons x Angstroem
Tr[quadrupol] -14422.488321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.822012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81153E+00 rms(broyden)= 0.81153E+00
rms(prec ) = 0.81702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
4.6341 1.8771 1.8771 1.4365 1.4365 1.1073 1.1073 0.9645 0.9645 0.9714
0.6728 0.6728 0.7836 0.7836 0.1890 0.4691 0.4691 0.5703 0.5703 0.5277
0.5277 0.4742 0.4341 0.4341 0.1175 0.3016 0.3016 0.1665 0.1665 0.3493
0.3251 0.1923 0.2063 0.3048 0.2852 0.2852 0.2715 0.2341 0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47429906
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402973.07619379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48673863
PAW double counting = 61337.61638987 -59715.81351235
entropy T*S EENTRO = 0.01115738
eigenvalues EBANDS = -2525.92073670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.41697859 eV
energy without entropy = -412.42813597 energy(sigma->0) = -412.42069771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.3810993E+01 (-0.5721589E+00)
number of electron 674.0000009 magnetization 8.5061803
augmentation part 200.8437360 magnetization 6.7477382
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.795892 electrons x Angstroem
Tr[quadrupol] -14413.633970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018532 eV
added-field ion interaction 63.685899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13313E+01 rms(broyden)= 0.13297E+01
rms(prec ) = 0.14181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
4.6319 1.8403 1.8403 1.4217 1.4217 1.1088 1.1088 1.0082 1.0082 1.0692
0.6424 0.6424 0.2259 0.4743 0.4743 0.8102 0.8102 0.0187 0.5756 0.5756
0.4967 0.4967 0.4687 0.4456 0.4456 0.1268 0.1674 0.1674 0.2963 0.2963
0.3486 0.3252 0.1926 0.2062 0.3039 0.2838 0.2838 0.2715 0.2334 0.2412
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.31965984
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402743.77956415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91821832
PAW double counting = 61176.60665562 -59554.88050318
entropy T*S EENTRO = 0.01279897
eigenvalues EBANDS = -2821.23011601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22797128 eV
energy without entropy = -416.24077025 energy(sigma->0) = -416.23223760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16018
total energy-change (2. order) :-0.4145062E-01 (-0.5436185E-02)
number of electron 674.0000009 magnetization 9.1875940
augmentation part 200.8396407 magnetization 7.3880049
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.813182 electrons x Angstroem
Tr[quadrupol] -14414.084836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019346 eV
added-field ion interaction 74.774376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13066E+01 rms(broyden)= 0.13065E+01
rms(prec ) = 0.13981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6736
4.6744 1.8538 1.8538 1.4490 1.4490 1.1062 1.1062 0.9954 0.9954 1.0743
0.2261 0.5856 0.5856 0.5073 0.5073 0.8135 0.8135 0.0942 0.0942 0.5905
0.5905 0.4974 0.4974 0.4776 0.4384 0.4384 0.1220 0.1699 0.1699 0.2916
0.2916 0.3456 0.3267 0.1926 0.2061 0.3041 0.2838 0.2838 0.2714 0.2341
0.2406 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.40732307
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402741.76120069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89721530
PAW double counting = 61176.59831560 -59554.86830907
entropy T*S EENTRO = 0.01193860
eigenvalues EBANDS = -2834.35958402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26942190 eV
energy without entropy = -416.28136049 energy(sigma->0) = -416.27340143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14929
total energy-change (2. order) :-0.1475537E+00 (-0.1043223E-02)
number of electron 674.0000009 magnetization 9.1735467
augmentation part 200.8209330 magnetization 7.2769288
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.825465 electrons x Angstroem
Tr[quadrupol] -14414.239146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019935 eV
added-field ion interaction 80.829524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12799E+01 rms(broyden)= 0.12799E+01
rms(prec ) = 0.13715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
4.7223 1.8376 1.8376 1.4742 1.4742 1.1046 1.1046 1.0305 1.0305 1.0442
0.8269 0.8269 0.6092 0.6092 0.5131 0.5131 0.2009 0.1269 0.1269 0.5849
0.5849 0.5069 0.5069 0.4757 0.4406 0.4406 0.0913 0.0913 0.3094 0.3094
0.3453 0.1665 0.3263 0.3098 0.1925 0.2057 0.2057 0.2844 0.2844 0.2713
0.2424 0.2424 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.46188214
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402742.34845346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80070291
PAW double counting = 61185.22940785 -59563.48507635
entropy T*S EENTRO = 0.00763354
eigenvalues EBANDS = -2839.88795156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41697563 eV
energy without entropy = -416.42460917 energy(sigma->0) = -416.41952014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13434
total energy-change (2. order) :-0.8343090E-01 (-0.4871394E-03)
number of electron 674.0000009 magnetization 9.1306236
augmentation part 200.8309128 magnetization 7.2389947
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.841079 electrons x Angstroem
Tr[quadrupol] -14414.140468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020696 eV
added-field ion interaction 84.867993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12750E+01 rms(broyden)= 0.12750E+01
rms(prec ) = 0.13688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
4.7125 1.8317 1.8317 1.5040 1.5040 1.1205 1.1205 1.0161 1.0161 1.0265
0.3494 0.3494 0.5531 0.5531 0.8272 0.8272 0.5135 0.5135 0.5532 0.5532
0.1200 0.1200 0.5356 0.5356 0.0624 0.4521 0.4521 0.4714 0.3292 0.3292
0.3461 0.1598 0.1800 0.1800 0.1926 0.2053 0.3192 0.3137 0.2797 0.2707
0.2707 0.2439 0.2439 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1438.49959005
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402737.09632528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77931206
PAW double counting = 61191.11976006 -59569.36991966
entropy T*S EENTRO = 0.00787297
eigenvalues EBANDS = -2849.24557603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50040652 eV
energy without entropy = -416.50827950 energy(sigma->0) = -416.50303085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12284
total energy-change (2. order) : 0.5926284E-01 (-0.4350532E-03)
number of electron 674.0000009 magnetization 5.9967132
augmentation part 200.8365441 magnetization 4.1109517
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.833698 electrons x Angstroem
Tr[quadrupol] -14414.226746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020334 eV
added-field ion interaction 84.123230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12889E+01 rms(broyden)= 0.12889E+01
rms(prec ) = 0.13832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
2.4117 2.1332 2.1332 1.0860 1.0860 0.6369 0.6369 1.2338 1.2338 0.5755
0.5755 1.0186 0.9549 0.7884 0.7198 0.7198 0.2876 0.2876 0.0032 0.5200
0.4343 0.4343 0.3821 0.3821 0.4530 0.3754 0.1535 0.1535 0.1721 0.3323
0.3323 0.3170 0.1907 0.2407 0.2407 0.2160 0.2951 0.2328 0.2723 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.75518802
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402739.46662681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81831929
PAW double counting = 61187.46475008 -59565.72155882
entropy T*S EENTRO = 0.00819919
eigenvalues EBANDS = -2846.10429396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44114369 eV
energy without entropy = -416.44934288 energy(sigma->0) = -416.44387675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17735
total energy-change (2. order) :-0.7187871E+00 (-0.1697766E-01)
number of electron 674.0000009 magnetization 6.2065538
augmentation part 200.9672716 magnetization 4.5797553
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.000101 electrons x Angstroem
Tr[quadrupol] -14413.049188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029261 eV
added-field ion interaction 100.913876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13354E+01 rms(broyden)= 0.13353E+01
rms(prec ) = 0.14644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6205
2.4259 2.1675 2.1675 1.0864 1.0864 1.2427 1.2427 0.6262 0.6262 1.0220
1.0220 0.6182 0.6182 0.7262 0.7262 0.7290 0.3064 0.3064 0.0290 0.5586
0.4370 0.4370 0.3752 0.3752 0.4650 0.4048 0.3822 0.1252 0.1441 0.1441
0.3405 0.3179 0.1830 0.1982 0.2943 0.2716 0.2716 0.2201 0.2372 0.2415
0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.53690667
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402690.24557343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01586830
PAW double counting = 61225.32713031 -59603.49922734
entropy T*S EENTRO = 0.01516831
eigenvalues EBANDS = -2913.11508297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15993083 eV
energy without entropy = -417.17509914 energy(sigma->0) = -417.16498693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16363
total energy-change (2. order) :-0.7893740E-01 (-0.3127146E-02)
number of electron 674.0000009 magnetization 6.1853774
augmentation part 200.9669702 magnetization 4.5301347
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.007881 electrons x Angstroem
Tr[quadrupol] -14412.634177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029719 eV
added-field ion interaction 101.698949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13103E+01 rms(broyden)= 0.13103E+01
rms(prec ) = 0.14360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6172
2.4101 2.1937 2.1937 1.0829 1.0829 0.6265 0.6265 1.2373 1.2373 0.7156
0.7156 1.0300 1.0300 0.7293 0.7293 0.7293 0.3105 0.3105 0.0234 0.3649
0.3649 0.4463 0.4463 0.5381 0.4710 0.4068 0.1279 0.1536 0.1536 0.3760
0.1599 0.1764 0.1927 0.3313 0.3313 0.2814 0.2814 0.2936 0.2680 0.2646
0.2387 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1455.32152270
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402682.05383392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02091839
PAW double counting = 61226.48820945 -59604.70838662
entropy T*S EENTRO = 0.01463462
eigenvalues EBANDS = -2922.12681218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23886823 eV
energy without entropy = -417.25350285 energy(sigma->0) = -417.24374644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10948
total energy-change (2. order) : 0.2126738E-01 (-0.8339482E-04)
number of electron 674.0000009 magnetization 6.2935378
augmentation part 200.9660882 magnetization 4.6426783
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.004681 electrons x Angstroem
Tr[quadrupol] -14412.684047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029530 eV
added-field ion interaction 101.376012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13107E+01 rms(broyden)= 0.13107E+01
rms(prec ) = 0.14363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.3985 2.2231 2.2231 1.3142 1.0837 1.0837 0.7449 0.7449 1.1076 1.1076
0.7418 0.7418 1.0407 0.7812 0.7362 0.7362 0.3795 0.3795 0.4118 0.4118
0.4604 0.4604 0.4937 0.4937 0.0404 0.4071 0.1406 0.1406 0.1916 0.1916
0.3757 0.2876 0.2876 0.3424 0.3285 0.1648 0.1901 0.1991 0.2938 0.2680
0.2652 0.2359 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.99877457
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402683.19260061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01198744
PAW double counting = 61225.51940527 -59603.73543548
entropy T*S EENTRO = 0.01466341
eigenvalues EBANDS = -2920.63927476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21760085 eV
energy without entropy = -417.23226426 energy(sigma->0) = -417.22248865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12951
total energy-change (2. order) : 0.9720427E-01 (-0.2350345E-02)
number of electron 674.0000009 magnetization 5.9508170
augmentation part 200.9609305 magnetization 4.2983212
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.990755 electrons x Angstroem
Tr[quadrupol] -14412.795572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028717 eV
added-field ion interaction 99.970820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13034E+01 rms(broyden)= 0.13034E+01
rms(prec ) = 0.14269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
2.3744 2.3744 2.2796 0.8444 0.8444 1.3964 0.9663 0.9663 1.0363 1.0363
1.1470 1.1470 1.0079 0.4414 0.4414 0.7243 0.7243 0.7353 0.4201 0.4201
0.0366 0.4507 0.4507 0.5246 0.4931 0.4043 0.1561 0.1561 0.1343 0.1343
0.3617 0.3617 0.3348 0.2983 0.2983 0.2008 0.2008 0.1817 0.1918 0.2953
0.2364 0.2428 0.2680 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1453.59439522
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402687.25290702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96045397
PAW double counting = 61222.35861642 -59600.55839013
entropy T*S EENTRO = 0.01480281
eigenvalues EBANDS = -2915.04224717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12039658 eV
energy without entropy = -417.13519939 energy(sigma->0) = -417.12533085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15928
total energy-change (2. order) :-0.1169814E+00 (-0.4097330E-02)
number of electron 674.0000009 magnetization 5.0491014
augmentation part 200.9823249 magnetization 3.4049371
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.033335 electrons x Angstroem
Tr[quadrupol] -14412.425918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031239 eV
added-field ion interaction 104.267286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13164E+01 rms(broyden)= 0.13164E+01
rms(prec ) = 0.14449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6366
2.6279 2.6279 1.6418 1.0735 1.0735 0.6651 0.6651 1.0318 1.0318 1.1882
1.0300 1.0300 0.5327 0.5327 0.7265 0.7265 0.7310 0.2365 0.2365 0.5696
0.3787 0.3787 0.4661 0.0875 0.1072 0.1818 0.1818 0.1643 0.3288 0.3288
0.3725 0.3725 0.2120 0.2204 0.3069 0.3069 0.3041 0.2787 0.2490 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1457.88834041
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402675.02568107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13587102
PAW double counting = 61224.88038070 -59603.12179740
entropy T*S EENTRO = 0.01394623
eigenvalues EBANDS = -2931.81331714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23737793 eV
energy without entropy = -417.25132416 energy(sigma->0) = -417.24202667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17497
total energy-change (2. order) : 0.9341422E+00 (-0.7746656E-02)
number of electron 674.0000009 magnetization 5.2797677
augmentation part 200.8979604 magnetization 3.7343422
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.899777 electrons x Angstroem
Tr[quadrupol] -14413.510046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023685 eV
added-field ion interaction 90.790825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12981E+01 rms(broyden)= 0.12981E+01
rms(prec ) = 0.14069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6348
2.6668 2.6668 1.6415 1.1634 1.1634 0.8028 0.8028 0.9762 0.9762 1.1717
1.0384 1.0384 0.4595 0.4595 0.7118 0.7118 0.7267 0.2433 0.2433 0.5708
0.3782 0.3782 0.4690 0.1222 0.1222 0.1040 0.1446 0.3733 0.3733 0.3181
0.3181 0.3059 0.3059 0.2018 0.2063 0.3116 0.3116 0.2845 0.2607 0.2476
0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1444.41943220
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402709.71314330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22007541
PAW double counting = 61175.58358250 -59553.78835541
entropy T*S EENTRO = 0.01282876
eigenvalues EBANDS = -2882.84253518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30323571 eV
energy without entropy = -416.31606447 energy(sigma->0) = -416.30751196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17530
total energy-change (2. order) : 0.2986043E+00 (-0.1092367E-01)
number of electron 674.0000009 magnetization 6.2305818
augmentation part 200.8022836 magnetization 4.8136205
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.781807 electrons x Angstroem
Tr[quadrupol] -14414.872560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017882 eV
added-field ion interaction 83.552430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12431E+01 rms(broyden)= 0.12430E+01
rms(prec ) = 0.13263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
2.7155 2.7155 1.6169 0.8754 0.8754 1.1694 1.1694 0.9307 0.9307 1.1703
1.0463 1.0463 0.5592 0.5592 0.7065 0.7065 0.7238 0.2548 0.2548 0.5622
0.3852 0.3852 0.4753 0.0968 0.0968 0.1447 0.1447 0.1504 0.3462 0.3462
0.3786 0.3786 0.2035 0.2035 0.3042 0.3042 0.2718 0.2718 0.2973 0.2497
0.2497 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.18684071
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402742.75052489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97686699
PAW double counting = 61191.01311971 -59569.18944058
entropy T*S EENTRO = 0.01269154
eigenvalues EBANDS = -2842.05906420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00463140 eV
energy without entropy = -416.01732293 energy(sigma->0) = -416.00886191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17454
total energy-change (2. order) : 0.3304420E+00 (-0.1092743E-01)
number of electron 674.0000009 magnetization 6.2394819
augmentation part 200.5837383 magnetization 5.3713996
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.634828 electrons x Angstroem
Tr[quadrupol] -14416.381083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011790 eV
added-field ion interaction 73.527017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11975E+01 rms(broyden)= 0.11971E+01
rms(prec ) = 0.12390E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6270
2.8166 2.8166 1.6266 0.9006 0.9006 1.1643 1.1643 1.1870 0.9432 0.9432
1.0360 1.0360 0.5780 0.5780 0.7146 0.7146 0.7215 0.2630 0.2630 0.5624
0.3894 0.3894 0.4761 0.0751 0.0751 0.1383 0.1383 0.0943 0.1432 0.3324
0.3324 0.3795 0.3795 0.2017 0.2017 0.3150 0.3150 0.3151 0.2899 0.2899
0.2599 0.2502 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.16751946
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402785.69723411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72728356
PAW double counting = 61183.37910181 -59561.49131952
entropy T*S EENTRO = 0.01852370
eigenvalues EBANDS = -2788.58294363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67418942 eV
energy without entropy = -415.69271312 energy(sigma->0) = -415.68036399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13508
total energy-change (2. order) :-0.5918073E-02 (-0.3711386E-03)
number of electron 674.0000009 magnetization 6.0818259
augmentation part 200.5824663 magnetization 5.2220262
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.629531 electrons x Angstroem
Tr[quadrupol] -14416.483947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011594 eV
added-field ion interaction 74.791766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11953E+01 rms(broyden)= 0.11953E+01
rms(prec ) = 0.12370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
2.8637 2.8637 1.6493 1.0052 1.0052 1.1144 1.1144 1.2099 0.9188 0.9188
0.5636 0.5636 1.0333 1.0333 0.7530 0.7100 0.7100 0.4040 0.4040 0.2453
0.2453 0.5343 0.0422 0.3893 0.3893 0.4751 0.1176 0.1176 0.3661 0.3661
0.3880 0.3880 0.1538 0.1673 0.3034 0.3034 0.1949 0.3008 0.2815 0.2815
0.2239 0.2587 0.2469 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.43246388
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402787.02404147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72237439
PAW double counting = 61184.13390846 -59562.24379007
entropy T*S EENTRO = 0.01856771
eigenvalues EBANDS = -2788.52446972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68010749 eV
energy without entropy = -415.69867520 energy(sigma->0) = -415.68629673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13405
total energy-change (2. order) :-0.1182607E-01 (-0.1049794E-02)
number of electron 674.0000009 magnetization -0.6393574
augmentation part 200.5968299 magnetization -1.4877983
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.635177 electrons x Angstroem
Tr[quadrupol] -14416.538599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011803 eV
added-field ion interaction 77.357692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11958E+01 rms(broyden)= 0.11958E+01
rms(prec ) = 0.12399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6016
2.7688 1.6368 0.9737 0.9737 1.3819 1.2164 1.2164 0.5459 1.0114 1.0114
0.9172 0.9172 0.8074 0.8074 0.4049 0.4049 0.3894 0.3894 0.1451 0.1451
0.5091 0.4638 0.4638 0.0757 0.1200 0.3772 0.3772 0.4148 0.3736 0.3736
0.1603 0.3213 0.1977 0.1977 0.2856 0.2856 0.2651 0.2421 0.2421 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.99818168
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402784.98319468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73216050
PAW double counting = 61187.46210846 -59565.56797962
entropy T*S EENTRO = 0.01753328
eigenvalues EBANDS = -2793.15562250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69193356 eV
energy without entropy = -415.70946684 energy(sigma->0) = -415.69777798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.3075398E+01 (-0.3281613E+00)
number of electron 674.0000009 magnetization -1.2662040
augmentation part 200.7162715 magnetization -0.7828281
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.421579 electrons x Angstroem
Tr[quadrupol] -14418.214713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005200 eV
added-field ion interaction 36.249658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15031E+01 rms(broyden)= 0.15031E+01
rms(prec ) = 0.15603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6008
2.8406 1.6512 0.6030 1.2214 1.2214 0.8551 0.8551 1.3747 1.0026 1.0026
0.5865 0.5865 0.9340 0.9340 0.7726 0.7726 0.4401 0.4401 0.1353 0.1353
0.5084 0.4582 0.4582 0.0822 0.3761 0.3761 0.1774 0.1774 0.3896 0.3896
0.3899 0.3458 0.1573 0.1941 0.1941 0.2939 0.2939 0.2662 0.2438 0.2438
0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.89675079
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402828.91356819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50439807
PAW double counting = 61171.45998469 -59549.65821951
entropy T*S EENTRO = -0.00266938
eigenvalues EBANDS = -2706.70809109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61653531 eV
energy without entropy = -412.61386593 energy(sigma->0) = -412.61564552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17862
total energy-change (2. order) : 0.1756449E+01 (-0.1483984E+00)
number of electron 674.0000009 magnetization -1.3499636
augmentation part 200.7363195 magnetization -0.6779848
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.413869 electrons x Angstroem
Tr[quadrupol] -14417.849394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005011 eV
added-field ion interaction 29.412586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14602E+01 rms(broyden)= 0.14601E+01
rms(prec ) = 0.15136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6012
2.8395 1.6929 0.9562 0.9562 1.2162 1.2162 1.3650 0.7795 0.7795 0.9864
0.9864 0.9424 0.9424 0.2588 0.7753 0.7753 0.3819 0.3819 0.3459 0.3459
0.1035 0.1035 0.0796 0.5082 0.4591 0.4591 0.3693 0.3693 0.4066 0.4066
0.1543 0.3557 0.3485 0.1749 0.1894 0.2925 0.2925 0.2727 0.2405 0.2405
0.2535 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.05986747
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402826.19561535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48615487
PAW double counting = 61171.18287671 -59549.41454035
entropy T*S EENTRO = -0.00420721
eigenvalues EBANDS = -2701.77950205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.86008660 eV
energy without entropy = -410.85587938 energy(sigma->0) = -410.85868419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15702
total energy-change (2. order) : 0.4494170E+00 (-0.7011831E-02)
number of electron 674.0000009 magnetization -1.5222090
augmentation part 200.7305748 magnetization -0.8186118
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.388286 electrons x Angstroem
Tr[quadrupol] -14417.872729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004411 eV
added-field ion interaction 24.118961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14514E+01 rms(broyden)= 0.14514E+01
rms(prec ) = 0.15027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5949
2.8240 1.6972 1.1225 1.1225 1.3417 1.0649 1.0649 0.8946 0.8946 0.9853
0.9853 0.9451 0.9451 0.7650 0.7650 0.4090 0.4090 0.1457 0.4081 0.4081
0.0189 0.0536 0.0536 0.4854 0.4854 0.4483 0.4483 0.3966 0.3966 0.3304
0.3304 0.3542 0.1528 0.1767 0.2005 0.2005 0.1956 0.3058 0.2927 0.2927
0.2513 0.2563 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.76684316
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402829.30279334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75171444
PAW double counting = 61166.86595585 -59545.10770227
entropy T*S EENTRO = -0.00432932
eigenvalues EBANDS = -2693.18523745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41066962 eV
energy without entropy = -410.40634030 energy(sigma->0) = -410.40922651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16119
total energy-change (2. order) : 0.5755105E+00 (-0.1972349E-01)
number of electron 674.0000009 magnetization -1.5405325
augmentation part 200.7519594 magnetization -0.7929503
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.402539 electrons x Angstroem
Tr[quadrupol] -14417.548453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004741 eV
added-field ion interaction 22.602232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14657E+01 rms(broyden)= 0.14657E+01
rms(prec ) = 0.15194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5887
2.8249 1.6881 1.1194 1.1194 1.3418 1.1650 1.1650 0.9801 0.9801 0.8019
0.8019 0.9477 0.9477 0.7631 0.7631 0.4268 0.4268 0.3912 0.3912 0.1604
0.1604 0.0455 0.4792 0.4792 0.4499 0.4499 0.4002 0.4002 0.1469 0.1469
0.1216 0.3540 0.3291 0.3291 0.1866 0.1866 0.1807 0.1967 0.3061 0.2928
0.2928 0.2529 0.2529 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.24978435
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402823.82056107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15437447
PAW double counting = 61162.11708403 -59540.37349105
entropy T*S EENTRO = -0.00405420
eigenvalues EBANDS = -2696.96317492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83515907 eV
energy without entropy = -409.83110487 energy(sigma->0) = -409.83380767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13713
total energy-change (2. order) : 0.9238990E-01 (-0.9516487E-03)
number of electron 674.0000009 magnetization -1.9866777
augmentation part 200.7534173 magnetization -1.2334687
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.402025 electrons x Angstroem
Tr[quadrupol] -14417.440573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004728 eV
added-field ion interaction 21.373856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14813E+01 rms(broyden)= 0.14813E+01
rms(prec ) = 0.15345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5987
2.3161 1.6182 1.0403 1.0403 1.3253 1.3253 0.7292 0.7292 1.1256 0.8107
0.8107 0.9134 0.8637 0.8637 0.4254 0.4254 0.7227 0.7227 0.0240 0.1217
0.1217 0.5058 0.5058 0.4381 0.4381 0.1178 0.1178 0.4234 0.4234 0.1565
0.1771 0.3707 0.2000 0.3463 0.2319 0.2997 0.2997 0.3001 0.2690 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.02141972
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402822.81254948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24096392
PAW double counting = 61159.15140403 -59537.41654746
entropy T*S EENTRO = -0.00392511
eigenvalues EBANDS = -2696.72841410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74276917 eV
energy without entropy = -409.73884406 energy(sigma->0) = -409.74146080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.6534712E+00 (-0.3040006E+00)
number of electron 674.0000009 magnetization -2.1710190
augmentation part 202.0508954 magnetization -1.2142206
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.932323 electrons x Angstroem
Tr[quadrupol] -14413.385318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025430 eV
added-field ion interaction 77.384545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23141E+01 rms(broyden)= 0.23119E+01
rms(prec ) = 0.26869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5832
2.3014 1.5926 1.0232 1.0232 1.3392 1.3392 0.7034 0.7034 1.0984 0.8047
0.8047 0.9249 0.8699 0.8699 0.4125 0.4125 0.7077 0.7077 0.0505 0.0505
0.4624 0.4624 0.4955 0.4674 0.4674 0.1447 0.1447 0.1014 0.1014 0.4220
0.1578 0.1771 0.2001 0.3641 0.3482 0.2307 0.2997 0.2997 0.3030 0.2692
0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.01140770
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402685.49277196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.54961892
PAW double counting = 61305.56688006 -59684.08899259
entropy T*S EENTRO = 0.00242071
eigenvalues EBANDS = -2891.44274007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08929792 eV
energy without entropy = -409.09171863 energy(sigma->0) = -409.09010482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17545
total energy-change (2. order) : 0.1844536E+01 (-0.1012907E-01)
number of electron 674.0000009 magnetization -2.4390458
augmentation part 201.1273516 magnetization -2.1735703
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.801297 electrons x Angstroem
Tr[quadrupol] -14414.990947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018784 eV
added-field ion interaction 78.463088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13693E+01 rms(broyden)= 0.13676E+01
rms(prec ) = 0.14906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5819
2.4071 1.1726 1.1726 1.5928 1.3110 1.3110 0.7022 0.7022 1.1067 0.7936
0.7936 0.8828 0.8828 0.9204 0.3834 0.3834 0.7268 0.7268 0.0330 0.1689
0.1689 0.0468 0.4266 0.4266 0.4847 0.4847 0.4871 0.1141 0.1141 0.4156
0.3837 0.1591 0.1763 0.1763 0.3409 0.2083 0.2313 0.3004 0.3004 0.2956
0.2543 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.09659584
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402721.13802992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.77615663
PAW double counting = 61308.56891280 -59687.02258059
entropy T*S EENTRO = -0.00205468
eigenvalues EBANDS = -2855.32864140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.24476201 eV
energy without entropy = -407.24270733 energy(sigma->0) = -407.24407711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17618
total energy-change (2. order) :-0.2167605E+00 (-0.7699345E-02)
number of electron 674.0000009 magnetization -2.4189731
augmentation part 201.0951774 magnetization -2.0796996
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.767383 electrons x Angstroem
Tr[quadrupol] -14415.250162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017228 eV
added-field ion interaction 79.721375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12948E+01 rms(broyden)= 0.12947E+01
rms(prec ) = 0.14116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5885
2.4535 1.4269 1.4269 1.5902 1.2460 1.2460 0.6901 0.6901 1.1259 1.0112
0.8094 0.8094 0.9057 0.9057 0.7122 0.7122 0.3180 0.3180 0.4188 0.4188
0.0195 0.4933 0.4933 0.4882 0.0249 0.3257 0.3257 0.1046 0.1046 0.1870
0.1870 0.4165 0.3593 0.3593 0.1594 0.1760 0.2033 0.2172 0.3085 0.2961
0.2961 0.2693 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.35644000
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402724.74765046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36710015
PAW double counting = 61310.58297571 -59688.97261621
entropy T*S EENTRO = -0.00231070
eigenvalues EBANDS = -2852.85034032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.46152252 eV
energy without entropy = -407.45921182 energy(sigma->0) = -407.46075228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17711
total energy-change (2. order) :-0.9200426E+00 (-0.2428059E-01)
number of electron 674.0000009 magnetization -2.9484658
augmentation part 200.8884351 magnetization -2.1680737
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.662119 electrons x Angstroem
Tr[quadrupol] -14416.063586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012826 eV
added-field ion interaction 70.761318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10448E+01 rms(broyden)= 0.10443E+01
rms(prec ) = 0.11302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5869
2.5791 1.4589 1.4589 1.5938 1.2358 1.2358 0.7160 0.7160 1.1229 0.8296
0.8296 1.0112 0.8943 0.8943 0.3417 0.3417 0.6952 0.6952 0.4991 0.4991
0.0102 0.4964 0.4964 0.0197 0.4870 0.0926 0.0926 0.3630 0.3630 0.3871
0.3871 0.1362 0.1362 0.3584 0.1719 0.1719 0.1725 0.2036 0.2271 0.2874
0.2874 0.2977 0.2725 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.40078513
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402750.45457042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03385715
PAW double counting = 61309.88336300 -59688.15243573
entropy T*S EENTRO = -0.00451796
eigenvalues EBANDS = -2817.89292562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.38156513 eV
energy without entropy = -408.37704717 energy(sigma->0) = -408.38005915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17580
total energy-change (2. order) :-0.9163821E+00 (-0.1477620E-01)
number of electron 674.0000009 magnetization -3.0032961
augmentation part 200.8859904 magnetization -2.0915266
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.662757 electrons x Angstroem
Tr[quadrupol] -14416.166663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012850 eV
added-field ion interaction 72.806861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10010E+01 rms(broyden)= 0.10010E+01
rms(prec ) = 0.10927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5539
1.9843 1.3283 1.3283 1.1993 1.1993 1.2455 0.6722 0.6722 0.9725 0.9725
0.9631 0.9631 0.3720 0.3720 0.5246 0.5246 0.0630 0.6108 0.6108 0.4149
0.4149 0.4745 0.4745 0.0239 0.2126 0.2126 0.0888 0.1054 0.3843 0.3661
0.3232 0.3232 0.1564 0.2691 0.2691 0.2577 0.2336 0.1809 0.1987 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.44630281
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402748.30653616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33961709
PAW double counting = 61307.00817114 -59685.30209453
entropy T*S EENTRO = -0.00324771
eigenvalues EBANDS = -2822.28503919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29794725 eV
energy without entropy = -409.29469954 energy(sigma->0) = -409.29686468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17766
total energy-change (2. order) :-0.1023654E+01 (-0.1536889E-01)
number of electron 674.0000009 magnetization -3.4317142
augmentation part 200.8441073 magnetization -2.4119779
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.632028 electrons x Angstroem
Tr[quadrupol] -14416.504624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011686 eV
added-field ion interaction 71.316865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97668E+00 rms(broyden)= 0.97664E+00
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5529
2.1001 1.3442 1.3442 1.2492 1.1804 1.1804 0.6974 0.6974 0.9652 0.9652
0.9656 0.9656 0.5471 0.5471 0.3411 0.3411 0.0620 0.6313 0.5434 0.5434
0.5491 0.0095 0.4194 0.4194 0.0885 0.2119 0.2119 0.1128 0.3687 0.3384
0.3384 0.3537 0.3086 0.2679 0.2521 0.2521 0.1573 0.2139 0.2139 0.1792
0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.95747135
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402752.97928288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39045813
PAW double counting = 61301.41174642 -59679.60824852
entropy T*S EENTRO = -0.00282841
eigenvalues EBANDS = -2816.29579639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.32160099 eV
energy without entropy = -410.31877258 energy(sigma->0) = -410.32065818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17703
total energy-change (2. order) :-0.2076876E+00 (-0.1311870E-01)
number of electron 674.0000009 magnetization -4.3391070
augmentation part 200.7902657 magnetization -3.1456679
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.548937 electrons x Angstroem
Tr[quadrupol] -14417.045438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008816 eV
added-field ion interaction 61.941093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92876E+00 rms(broyden)= 0.92874E+00
rms(prec ) = 0.10074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5551
2.2463 1.3859 1.3859 0.6943 0.6943 1.2503 1.1364 1.1364 0.9503 0.9503
0.9642 0.9642 0.6090 0.6090 0.6471 0.6330 0.6330 0.3018 0.3018 0.0607
0.5251 0.0006 0.4208 0.4208 0.2239 0.2239 0.0885 0.1128 0.3654 0.3654
0.3688 0.3376 0.3168 0.2853 0.2492 0.2492 0.2570 0.1573 0.2120 0.2120
0.1780 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.58457016
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402774.10067929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98350159
PAW double counting = 61290.71660828 -59668.91103769
entropy T*S EENTRO = -0.00345035
eigenvalues EBANDS = -2785.60368057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52928857 eV
energy without entropy = -410.52583822 energy(sigma->0) = -410.52813845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17782
total energy-change (2. order) : 0.1514312E+00 (-0.4298152E-01)
number of electron 674.0000009 magnetization -5.2875869
augmentation part 200.7397050 magnetization -3.8303852
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.438027 electrons x Angstroem
Tr[quadrupol] -14417.738610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005613 eV
added-field ion interaction 49.426220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88834E+00 rms(broyden)= 0.88832E+00
rms(prec ) = 0.95646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5643
2.3935 1.3827 1.3827 1.2396 0.6770 0.6770 1.1176 1.1176 1.0056 1.0056
0.9856 0.9856 0.7767 0.7767 0.6450 0.6450 0.6585 0.2740 0.2740 0.0610
0.5762 0.0113 0.4142 0.4142 0.0854 0.2184 0.2184 0.1132 0.3629 0.3629
0.3607 0.3475 0.3475 0.2876 0.2876 0.3169 0.1576 0.2655 0.2565 0.1771
0.1880 0.2076 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.07289943
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402802.08930435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82452944
PAW double counting = 61270.17706921 -59648.44243048
entropy T*S EENTRO = -0.00195810
eigenvalues EBANDS = -2744.72354183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37785736 eV
energy without entropy = -410.37589926 energy(sigma->0) = -410.37720466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17738
total energy-change (2. order) : 0.8570052E+00 (-0.1166976E-01)
number of electron 674.0000009 magnetization -6.2077208
augmentation part 200.6821662 magnetization -4.5048426
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.260867 electrons x Angstroem
Tr[quadrupol] -14418.483636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001991 eV
added-field ion interaction 21.652417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84328E+00 rms(broyden)= 0.84326E+00
rms(prec ) = 0.89801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5773
2.5831 1.4032 1.4032 1.2861 1.1264 1.1264 0.6724 0.6724 1.1326 1.1326
0.9837 0.9837 0.8248 0.8248 0.6138 0.6138 0.6931 0.2712 0.2712 0.0586
0.5856 0.0045 0.5040 0.4292 0.4292 0.4148 0.3829 0.3829 0.0850 0.2172
0.2172 0.1119 0.2634 0.2634 0.3268 0.3268 0.3184 0.2681 0.2570 0.1585
0.2085 0.2085 0.1795 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.30271833
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402845.19970369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88916343
PAW double counting = 61245.29611073 -59623.62471110
entropy T*S EENTRO = 0.00175288
eigenvalues EBANDS = -2672.99106202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52085212 eV
energy without entropy = -409.52260500 energy(sigma->0) = -409.52143641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17828
total energy-change (2. order) : 0.1609949E+00 (-0.1852310E-01)
number of electron 674.0000009 magnetization -5.4282385
augmentation part 200.5714341 magnetization -3.5870385
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.113365 electrons x Angstroem
Tr[quadrupol] -14419.881641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction 7.718320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76475E+00 rms(broyden)= 0.76466E+00
rms(prec ) = 0.80444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5393
1.6478 1.3534 1.3534 1.1666 1.0551 1.0551 0.9142 0.9142 0.5117 0.5117
0.6483 0.6483 0.7631 0.7631 0.5684 0.5684 0.6044 0.6044 0.5835 0.2320
0.2320 0.4326 0.4326 0.4050 0.4050 0.0629 0.0629 0.3534 0.3237 0.3237
0.1130 0.2954 0.2580 0.2580 0.2176 0.2176 0.1588 0.1638 0.1778 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.37023659
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402886.27018568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61570347
PAW double counting = 61221.79877346 -59600.12777224
entropy T*S EENTRO = 0.00633126
eigenvalues EBANDS = -2617.55782335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35985718 eV
energy without entropy = -409.36618843 energy(sigma->0) = -409.36196760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17917
total energy-change (2. order) :-0.2157825E+01 (-0.9898866E+00)
number of electron 674.0000009 magnetization -5.0234341
augmentation part 200.2827557 magnetization -4.0820740
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.070479 electrons x Angstroem
Tr[quadrupol] -14422.099094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -4.167599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83209E+00 rms(broyden)= 0.83115E+00
rms(prec ) = 0.84008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5340
1.7037 1.3564 1.3564 1.2321 0.5187 0.5187 0.9719 0.9719 0.6476 0.6476
0.9391 0.9391 0.8719 0.8719 0.5394 0.5394 0.6009 0.6009 0.2467 0.2467
0.4373 0.4373 0.4537 0.4214 0.4214 0.0389 0.1000 0.1000 0.3470 0.3470
0.3159 0.3159 0.2644 0.2644 0.1327 0.2514 0.2002 0.2002 0.1720 0.1720
0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48454794
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402940.15615163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22742385
PAW double counting = 61249.20529790 -59627.46336129
entropy T*S EENTRO = 0.01122369
eigenvalues EBANDS = -2553.63154232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51768252 eV
energy without entropy = -411.52890622 energy(sigma->0) = -411.52142375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17792
total energy-change (2. order) : 0.2998075E-01 (-0.6614063E-01)
number of electron 674.0000009 magnetization -5.0524877
augmentation part 200.2713832 magnetization -4.1843224
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.071855 electrons x Angstroem
Tr[quadrupol] -14422.349381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -3.820183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77394E+00 rms(broyden)= 0.77384E+00
rms(prec ) = 0.78321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5256
1.8020 1.2735 1.2735 1.2326 1.0521 1.0521 0.4304 0.8439 0.8439 0.9319
0.9319 0.5839 0.5839 0.4825 0.4825 0.5365 0.5365 0.6279 0.6279 0.1902
0.1902 0.4401 0.4401 0.0188 0.4536 0.4244 0.4244 0.0988 0.0988 0.3625
0.3494 0.3080 0.3080 0.2534 0.2534 0.2502 0.1450 0.1915 0.1915 0.2117
0.1655 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83195818
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402942.07104404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29272198
PAW double counting = 61254.52427628 -59632.79838835
entropy T*S EENTRO = 0.00888502
eigenvalues EBANDS = -2552.08099015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48770177 eV
energy without entropy = -411.49658679 energy(sigma->0) = -411.49066344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14781
total energy-change (2. order) : 0.9400654E-01 (-0.1213704E-02)
number of electron 674.0000009 magnetization -5.2211573
augmentation part 200.2778814 magnetization -4.3223899
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.032119 electrons x Angstroem
Tr[quadrupol] -14421.986423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -2.665902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78311E+00 rms(broyden)= 0.78310E+00
rms(prec ) = 0.79403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5345
1.8063 1.3158 1.3158 1.3192 1.0817 1.0817 0.7512 0.7512 1.0002 0.8651
0.8651 0.8653 0.5477 0.5477 0.5551 0.5551 0.1501 0.1501 0.6369 0.6369
0.3069 0.3069 0.4674 0.4674 0.0323 0.4584 0.4029 0.4029 0.1104 0.1104
0.3728 0.3127 0.3127 0.3126 0.1289 0.2512 0.2512 0.2364 0.1930 0.1930
0.2098 0.1680 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.98636056
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402938.36137127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36790127
PAW double counting = 61255.55748943 -59633.83468552
entropy T*S EENTRO = 0.00900580
eigenvalues EBANDS = -2556.92327482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39369523 eV
energy without entropy = -411.40270103 energy(sigma->0) = -411.39669717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15226
total energy-change (2. order) : 0.2824709E+00 (-0.7453130E-02)
number of electron 674.0000009 magnetization -5.8081352
augmentation part 200.2870465 magnetization -4.8474950
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.033119 electrons x Angstroem
Tr[quadrupol] -14421.864509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -3.242969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79496E+00 rms(broyden)= 0.79496E+00
rms(prec ) = 0.80556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5367
1.8234 1.3165 1.3165 1.3348 0.8830 0.8830 1.0807 1.0807 0.9861 0.3616
0.7774 0.7774 0.7815 0.6135 0.6135 0.6697 0.6697 0.3957 0.3957 0.4674
0.4674 0.5074 0.5074 0.5060 0.0041 0.4096 0.4096 0.1254 0.1254 0.1111
0.1111 0.3451 0.3128 0.3128 0.3190 0.1333 0.2160 0.2160 0.1738 0.1738
0.1898 0.1898 0.2635 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.40929109
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402935.45824059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.52524673
PAW double counting = 61252.87333280 -59631.15604926
entropy T*S EENTRO = 0.00991884
eigenvalues EBANDS = -2559.11960329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11122435 eV
energy without entropy = -411.12114319 energy(sigma->0) = -411.11453063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17486
total energy-change (2. order) : 0.1068978E+01 (-0.1327515E+00)
number of electron 674.0000009 magnetization -3.7480356
augmentation part 200.4524207 magnetization -2.1379905
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.001160 electrons x Angstroem
Tr[quadrupol] -14421.453738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.120529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84137E+00 rms(broyden)= 0.84092E+00
rms(prec ) = 0.86703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5276
1.4916 1.1074 1.1074 1.2437 1.2437 0.8654 0.8654 1.0371 0.4175 0.8164
0.8164 0.7330 0.7330 0.6433 0.6433 0.5363 0.5363 0.5086 0.5086 0.5701
0.4112 0.4112 0.1271 0.1271 0.0251 0.4229 0.3619 0.0920 0.3128 0.2492
0.2492 0.2031 0.2031 0.2631 0.2631 0.2583 0.1532 0.1898 0.1787 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53176362
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402922.36311707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01860818
PAW double counting = 61251.61628977 -59629.90266817
entropy T*S EENTRO = 0.00597756
eigenvalues EBANDS = -2574.75397961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.04224641 eV
energy without entropy = -410.04822397 energy(sigma->0) = -410.04423893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2096152E+01 (-0.2727046E+00)
number of electron 674.0000009 magnetization -3.3903085
augmentation part 199.7767638 magnetization -2.1688037
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.598487 electrons x Angstroem
Tr[quadrupol] -14427.185197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010479 eV
added-field ion interaction -46.104210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84236E+00 rms(broyden)= 0.83956E+00
rms(prec ) = 0.88896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5235
1.6081 1.1643 1.1643 1.3563 0.5202 0.7815 0.7815 0.8887 0.8887 0.8629
0.8629 0.8882 0.7404 0.7404 0.5418 0.5418 0.5914 0.5914 0.5583 0.4526
0.4526 0.1790 0.1790 0.3258 0.3258 0.0388 0.1545 0.1545 0.3800 0.3800
0.0887 0.3167 0.2559 0.2547 0.2547 0.2481 0.2481 0.1578 0.1889 0.1766
0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.53760309
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403093.33504256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80403592
PAW double counting = 61260.84011123 -59638.85468200
entropy T*S EENTRO = 0.01805724
eigenvalues EBANDS = -2358.95336031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13839808 eV
energy without entropy = -412.15645532 energy(sigma->0) = -412.14441716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.3981244E+00 (-0.2650651E+00)
number of electron 674.0000009 magnetization -2.2785484
augmentation part 199.8072894 magnetization -1.1233610
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.425856 electrons x Angstroem
Tr[quadrupol] -14425.751810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005306 eV
added-field ion interaction -27.723229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71887E+00 rms(broyden)= 0.71870E+00
rms(prec ) = 0.76073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5316
1.5915 1.5915 1.1814 1.1814 0.5490 1.0190 1.0190 0.7882 0.7882 0.8979
0.7953 0.7953 0.6948 0.6948 0.6922 0.6922 0.2660 0.2660 0.5644 0.5027
0.5027 0.4380 0.4380 0.0426 0.1308 0.1308 0.3194 0.3194 0.3944 0.3944
0.0812 0.3276 0.2530 0.2530 0.2900 0.2453 0.2453 0.2595 0.1571 0.1881
0.1724 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.92375823
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403046.15759111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17377100
PAW double counting = 61268.75018671 -59646.86739897
entropy T*S EENTRO = 0.01603335
eigenvalues EBANDS = -2424.18016101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53652250 eV
energy without entropy = -412.55255585 energy(sigma->0) = -412.54186695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17919
total energy-change (2. order) : 0.3487031E+00 (-0.5002363E+00)
number of electron 674.0000009 magnetization -1.9290911
augmentation part 199.8359638 magnetization -0.9547254
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.238442 electrons x Angstroem
Tr[quadrupol] -14423.711640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001663 eV
added-field ion interaction -13.388287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65220E+00 rms(broyden)= 0.65216E+00
rms(prec ) = 0.69373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5328
1.6857 1.6857 1.1460 1.1460 1.0861 1.0861 0.7907 0.7907 0.5115 0.9811
0.7811 0.7811 0.7317 0.6826 0.6826 0.6075 0.6075 0.2902 0.2902 0.4779
0.4779 0.3956 0.3956 0.4525 0.4525 0.0427 0.1271 0.1271 0.0814 0.3678
0.3678 0.3179 0.2380 0.2380 0.2764 0.2764 0.2435 0.2435 0.2577 0.1571
0.1887 0.1710 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.26234178
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402992.48416511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05705078
PAW double counting = 61290.43038037 -59668.54137850
entropy T*S EENTRO = 0.01372398
eigenvalues EBANDS = -2491.73065203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.18781940 eV
energy without entropy = -412.20154339 energy(sigma->0) = -412.19239406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17833
total energy-change (2. order) : 0.4064818E+00 (-0.1108322E+00)
number of electron 674.0000009 magnetization -1.8105163
augmentation part 200.2341188 magnetization -1.8287251
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.097580 electrons x Angstroem
Tr[quadrupol] -14421.979922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction -5.187911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90428E+00 rms(broyden)= 0.90237E+00
rms(prec ) = 0.90678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5269
1.7040 1.7040 1.0551 1.0551 1.1087 1.1087 0.9139 0.9139 0.5263 0.9096
0.9096 0.7611 0.7611 0.6725 0.6073 0.6073 0.4946 0.4946 0.3032 0.3032
0.5413 0.5413 0.3629 0.3629 0.0466 0.1268 0.1268 0.4133 0.4133 0.0930
0.0930 0.3464 0.2565 0.2565 0.2738 0.2738 0.3104 0.2465 0.2465 0.2468
0.1474 0.1614 0.2018 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.46410279
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402948.06933613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38964494
PAW double counting = 61301.10340826 -59679.20175929
entropy T*S EENTRO = -0.00086355
eigenvalues EBANDS = -2544.27141391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.78133758 eV
energy without entropy = -411.78047403 energy(sigma->0) = -411.78104973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16204
total energy-change (2. order) : 0.1573800E+00 (-0.5014270E-02)
number of electron 674.0000009 magnetization -2.5351608
augmentation part 200.2295666 magnetization -2.5834657
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.115896 electrons x Angstroem
Tr[quadrupol] -14422.187597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction -6.161658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92411E+00 rms(broyden)= 0.92403E+00
rms(prec ) = 0.92843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5129
1.7879 1.5630 1.5630 1.2613 0.7932 0.7932 0.4732 0.9949 0.9949 0.8402
0.6807 0.6807 0.6675 0.4802 0.4802 0.5589 0.4962 0.4962 0.2701 0.2701
0.0140 0.0167 0.2438 0.2438 0.0778 0.3979 0.3588 0.1201 0.3405 0.2955
0.2955 0.3036 0.1622 0.1622 0.1770 0.2237 0.2237 0.2588 0.2453 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.49024152
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402953.29409969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44512407
PAW double counting = 61305.08890923 -59683.17780068
entropy T*S EENTRO = -0.00102739
eigenvalues EBANDS = -2537.98018393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62395754 eV
energy without entropy = -411.62293015 energy(sigma->0) = -411.62361508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17893
total energy-change (2. order) : 0.1442544E+00 (-0.2851601E-01)
number of electron 674.0000009 magnetization -2.7024343
augmentation part 200.2850419 magnetization -2.6409074
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.044830 electrons x Angstroem
Tr[quadrupol] -14420.584555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 3.453461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92382E+00 rms(broyden)= 0.92381E+00
rms(prec ) = 0.92913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4963
1.7546 1.3541 1.3541 1.2054 0.8023 0.8023 0.9935 0.9935 0.9945 0.4155
0.6888 0.6888 0.6583 0.4942 0.4942 0.5566 0.5028 0.5028 0.1209 0.1209
0.2903 0.2903 0.0425 0.0425 0.3926 0.3441 0.3441 0.3463 0.1035 0.3124
0.3124 0.2709 0.1989 0.1989 0.1497 0.1718 0.1718 0.2126 0.2126 0.2367
0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.10569447
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402913.66935915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81635688
PAW double counting = 61278.54720771 -59656.78199945
entropy T*S EENTRO = -0.00085124
eigenvalues EBANDS = -2587.30163168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47970314 eV
energy without entropy = -411.47885190 energy(sigma->0) = -411.47941940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17785
total energy-change (2. order) :-0.8339909E+00 (-0.5076564E-01)
number of electron 674.0000009 magnetization -2.2273586
augmentation part 200.2679081 magnetization -2.0927059
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.066686 electrons x Angstroem
Tr[quadrupol] -14420.665615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction 5.933028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82244E+00 rms(broyden)= 0.82243E+00
rms(prec ) = 0.83049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5133
1.7664 1.4933 1.4933 1.1976 0.8264 0.8264 1.0230 1.0230 0.4094 0.9526
0.6782 0.6782 0.5480 0.5480 0.6436 0.6436 0.5422 0.5422 0.2056 0.2056
0.2524 0.2524 0.4454 0.4454 0.0267 0.0364 0.0910 0.3751 0.3751 0.3072
0.3072 0.3362 0.1422 0.1611 0.1611 0.1727 0.2080 0.2080 0.2441 0.2441
0.2746 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.58519061
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402914.72953614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39137647
PAW double counting = 61263.60494839 -59641.89066588
entropy T*S EENTRO = -0.00063471
eigenvalues EBANDS = -2589.07925213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31369407 eV
energy without entropy = -412.31305936 energy(sigma->0) = -412.31348250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17806
total energy-change (2. order) :-0.7379773E+00 (-0.4622475E-01)
number of electron 674.0000009 magnetization -0.7362238
augmentation part 200.2550986 magnetization -0.6895544
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.065635 electrons x Angstroem
Tr[quadrupol] -14420.877365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 6.231192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77716E+00 rms(broyden)= 0.77714E+00
rms(prec ) = 0.78543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5281
1.6490 1.6490 1.5434 1.5434 0.8297 0.8297 1.0778 1.0778 0.4094 0.9374
0.6768 0.6768 0.7118 0.7118 0.5653 0.5653 0.5553 0.5553 0.2050 0.2050
0.4875 0.4875 0.2556 0.2556 0.0339 0.0339 0.1016 0.3716 0.3716 0.3374
0.3374 0.3407 0.1329 0.1622 0.1622 0.1717 0.2037 0.2037 0.2733 0.2733
0.2421 0.2421 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.88335812
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402917.82020864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09513974
PAW double counting = 61243.10225367 -59621.42902910
entropy T*S EENTRO = -0.00057553
eigenvalues EBANDS = -2586.68748889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.05167132 eV
energy without entropy = -413.05109579 energy(sigma->0) = -413.05147948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17869
total energy-change (2. order) :-0.8801097E+00 (-0.7540146E-01)
number of electron 674.0000009 magnetization -0.1557725
augmentation part 200.2260809 magnetization -0.4547595
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.005155 electrons x Angstroem
Tr[quadrupol] -14421.648164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.504759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79693E+00 rms(broyden)= 0.79691E+00
rms(prec ) = 0.80550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5312
1.7097 1.7097 1.5662 1.5662 0.8215 0.8215 1.1271 0.4105 0.9798 0.9798
0.6827 0.6827 0.5524 0.5524 0.6911 0.6911 0.5749 0.5749 0.1915 0.1915
0.5374 0.5374 0.2661 0.2661 0.0268 0.4494 0.0438 0.1012 0.3947 0.3423
0.3423 0.3666 0.3387 0.1331 0.1624 0.1624 0.1701 0.2047 0.2047 0.2397
0.2397 0.2714 0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15705125
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402940.56587276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70800929
PAW double counting = 61228.18162336 -59606.48780632
entropy T*S EENTRO = 0.00073568
eigenvalues EBANDS = -2558.73040088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93178106 eV
energy without entropy = -413.93251675 energy(sigma->0) = -413.93202629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17649
total energy-change (2. order) : 0.2782534E+00 (-0.1193389E-01)
number of electron 674.0000009 magnetization -2.1369431
augmentation part 200.2093489 magnetization -2.5788567
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.068907 electrons x Angstroem
Tr[quadrupol] -14422.295216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction -6.747393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86719E+00 rms(broyden)= 0.86718E+00
rms(prec ) = 0.87283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5010
1.7748 1.7748 1.1680 1.1680 1.0669 1.0669 0.9316 0.3419 0.3419 0.6570
0.6570 0.7686 0.7101 0.4191 0.4191 0.5558 0.5558 0.0855 0.0855 0.0269
0.2111 0.2111 0.4464 0.4235 0.4235 0.1509 0.1509 0.3504 0.3504 0.3546
0.3546 0.2375 0.2375 0.2937 0.2631 0.1880 0.2109 0.1999 0.1587 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.90476046
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402962.17492876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75265785
PAW double counting = 61209.30429067 -59587.60591244
entropy T*S EENTRO = 0.00257009
eigenvalues EBANDS = -2529.64184482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65352762 eV
energy without entropy = -413.65609772 energy(sigma->0) = -413.65438432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1603838E+01 (-0.3422163E+00)
number of electron 674.0000009 magnetization -1.8150975
augmentation part 200.2357962 magnetization -1.7025663
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.069534 electrons x Angstroem
Tr[quadrupol] -14422.884972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction -7.016248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79143E+00 rms(broyden)= 0.79132E+00
rms(prec ) = 0.80278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5063
1.7715 1.7715 1.1964 1.1964 1.0406 1.0406 0.9214 0.3708 0.3708 0.7027
0.7027 0.7713 0.7252 0.3902 0.3902 0.5670 0.5670 0.0711 0.0711 0.5229
0.0349 0.4659 0.4211 0.4211 0.3777 0.3777 0.1643 0.1643 0.2353 0.2353
0.3316 0.3316 0.2228 0.2228 0.1561 0.1865 0.2030 0.2898 0.2702 0.2349
0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.63590285
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402969.04227314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51153346
PAW double counting = 61135.36134648 -59513.79447414
entropy T*S EENTRO = 0.00004140
eigenvalues EBANDS = -2521.52664618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04968995 eV
energy without entropy = -412.04973135 energy(sigma->0) = -412.04970375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17766
total energy-change (2. order) : 0.2740970E+00 (-0.5158995E-01)
number of electron 674.0000009 magnetization -1.5731226
augmentation part 200.2422150 magnetization -1.5207447
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.063402 electrons x Angstroem
Tr[quadrupol] -14422.940240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -6.397518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82106E+00 rms(broyden)= 0.82104E+00
rms(prec ) = 0.83362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5131
1.7595 1.7595 1.2823 1.2823 0.9631 0.9631 0.8993 0.8993 0.3800 0.3800
0.7778 0.6782 0.6782 0.4677 0.4677 0.6670 0.5710 0.5710 0.0581 0.0581
0.0356 0.4356 0.4356 0.4655 0.1527 0.1527 0.2484 0.2484 0.3715 0.3715
0.3947 0.3177 0.3050 0.3050 0.1581 0.2297 0.2297 0.2748 0.1862 0.2007
0.2226 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.25465694
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402967.74311960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62658214
PAW double counting = 61122.30060985 -59500.76671490
entropy T*S EENTRO = -0.00080863
eigenvalues EBANDS = -2523.25167811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77559300 eV
energy without entropy = -411.77478436 energy(sigma->0) = -411.77532345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17685
total energy-change (2. order) : 0.6634420E+00 (-0.6156648E-01)
number of electron 674.0000009 magnetization -1.3810522
augmentation part 200.2940747 magnetization -1.2848222
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.027802 electrons x Angstroem
Tr[quadrupol] -14422.431455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 2.888282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78497E+00 rms(broyden)= 0.78493E+00
rms(prec ) = 0.80678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5199
1.7530 1.7530 1.3301 1.3301 0.9851 0.9851 0.5925 0.5925 0.8938 0.8938
0.8692 0.6645 0.6645 0.3277 0.3277 0.6454 0.6454 0.6369 0.0598 0.0598
0.0342 0.4668 0.4668 0.2533 0.2533 0.4694 0.4430 0.1524 0.1524 0.3527
0.3527 0.3452 0.3124 0.3124 0.1600 0.2264 0.2264 0.1819 0.2095 0.2095
0.2779 0.2390 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.54055235
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402947.54431460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03055809
PAW double counting = 61116.37125615 -59494.84041919
entropy T*S EENTRO = -0.00129036
eigenvalues EBANDS = -2552.47337278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11215101 eV
energy without entropy = -411.11086065 energy(sigma->0) = -411.11172089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17727
total energy-change (2. order) : 0.1022740E+01 (-0.8185240E-01)
number of electron 674.0000009 magnetization -1.1498043
augmentation part 200.5713352 magnetization -0.3854462
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.075470 electrons x Angstroem
Tr[quadrupol] -14422.390961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction 8.065533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74522E+00 rms(broyden)= 0.74404E+00
rms(prec ) = 0.82187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5304
1.8054 1.8054 1.7409 1.1400 1.1400 0.6729 0.6729 0.9154 0.9154 0.9214
0.9214 0.6305 0.6305 0.6707 0.6707 0.6308 0.6308 0.0654 0.0654 0.3189
0.3189 0.0153 0.0703 0.3475 0.3475 0.2200 0.2200 0.4228 0.4228 0.3960
0.3732 0.3732 0.3449 0.3138 0.1489 0.2407 0.2407 0.1717 0.1822 0.2730
0.2105 0.2357 0.2357 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.71765865
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402939.43777434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82136774
PAW double counting = 61111.53606724 -59490.00834944
entropy T*S EENTRO = -0.00351791
eigenvalues EBANDS = -2565.51974233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.08941108 eV
energy without entropy = -410.08589317 energy(sigma->0) = -410.08823844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16201
total energy-change (2. order) :-0.8642275E-01 (-0.5812159E-02)
number of electron 674.0000009 magnetization -1.7248460
augmentation part 200.5087847 magnetization -1.1351339
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.049704 electrons x Angstroem
Tr[quadrupol] -14422.661181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 5.460181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71868E+00 rms(broyden)= 0.71868E+00
rms(prec ) = 0.78624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5255
1.8034 1.8034 1.2927 1.2927 0.9344 0.9344 1.0652 0.2710 0.6691 0.6691
0.8350 0.8350 0.7586 0.5196 0.5196 0.6051 0.0049 0.4991 0.4651 0.4651
0.0402 0.0582 0.1745 0.1745 0.4091 0.2850 0.2850 0.3456 0.3456 0.3347
0.3347 0.2934 0.2934 0.1584 0.1715 0.1715 0.1902 0.2319 0.2319 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.11240102
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402946.77330008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76388651
PAW double counting = 61105.95771337 -59484.42938728
entropy T*S EENTRO = -0.00512377
eigenvalues EBANDS = -2555.60690290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17583382 eV
energy without entropy = -410.17071006 energy(sigma->0) = -410.17412590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17784
total energy-change (2. order) :-0.1054913E+00 (-0.1026613E+00)
number of electron 674.0000009 magnetization -1.9728775
augmentation part 200.6196767 magnetization -1.0973034
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.129073 electrons x Angstroem
Tr[quadrupol] -14421.707787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000487 eV
added-field ion interaction 14.179248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77833E+00 rms(broyden)= 0.77817E+00
rms(prec ) = 0.85681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5211
1.7653 1.7653 1.3644 1.3644 1.0906 0.8909 0.8909 0.3092 0.7109 0.7109
0.8375 0.8375 0.7227 0.6117 0.5053 0.5053 0.4993 0.4671 0.4671 0.0073
0.3655 0.3655 0.0342 0.0581 0.1649 0.1649 0.4033 0.2712 0.2712 0.3352
0.3352 0.3095 0.3095 0.1544 0.1692 0.1692 0.1842 0.2679 0.2282 0.2313
0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.83105290
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402920.12392770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74725826
PAW double counting = 61125.97758182 -59504.46064137
entropy T*S EENTRO = -0.00460138
eigenvalues EBANDS = -2591.05292692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.28132508 eV
energy without entropy = -410.27672370 energy(sigma->0) = -410.27979129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16921
total energy-change (2. order) : 0.1534433E+00 (-0.5820523E-02)
number of electron 674.0000009 magnetization -2.3982411
augmentation part 200.6001511 magnetization -1.4638940
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.106860 electrons x Angstroem
Tr[quadrupol] -14421.901460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000334 eV
added-field ion interaction 11.739063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75674E+00 rms(broyden)= 0.75674E+00
rms(prec ) = 0.83366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5250
1.8594 1.8594 1.3920 1.3920 1.1598 0.8184 0.8184 0.8740 0.8740 0.7909
0.7909 0.2987 0.6218 0.6218 0.4418 0.4418 0.4897 0.4897 0.5118 0.4650
0.4650 0.0094 0.0340 0.0573 0.1916 0.1916 0.2442 0.2442 0.3966 0.3378
0.3378 0.3344 0.2955 0.2955 0.1591 0.1591 0.1772 0.1817 0.2131 0.2526
0.2306 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.39102125
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402926.77989670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78181707
PAW double counting = 61130.99381591 -59509.48051512
entropy T*S EENTRO = -0.00445131
eigenvalues EBANDS = -2581.83455216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12788174 eV
energy without entropy = -410.12343043 energy(sigma->0) = -410.12639797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16780
total energy-change (2. order) : 0.2585500E+00 (-0.1424693E-01)
number of electron 674.0000009 magnetization -3.2148791
augmentation part 200.6033762 magnetization -2.1630040
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.098088 electrons x Angstroem
Tr[quadrupol] -14421.970816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction 10.775424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76272E+00 rms(broyden)= 0.76272E+00
rms(prec ) = 0.84259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5441
2.0861 2.0861 1.3825 1.3825 1.2572 0.9332 0.9332 0.3654 0.8807 0.8807
0.7784 0.7784 0.5001 0.5001 0.6333 0.5304 0.5304 0.4858 0.4858 0.5088
0.5088 0.4152 0.3828 0.3828 0.0105 0.2570 0.2570 0.0431 0.0976 0.0976
0.3383 0.3383 0.2727 0.2727 0.1703 0.1703 0.1498 0.1594 0.1818 0.2537
0.2537 0.2316 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.42743534
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402929.33315555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92857683
PAW double counting = 61140.25879910 -59518.74292637
entropy T*S EENTRO = -0.00429980
eigenvalues EBANDS = -2578.20864056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.86933169 eV
energy without entropy = -409.86503189 energy(sigma->0) = -409.86789843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17639
total energy-change (2. order) : 0.4272614E+00 (-0.4238495E-01)
number of electron 674.0000009 magnetization -3.7884437
augmentation part 200.5546448 magnetization -2.5583418
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.018005 electrons x Angstroem
Tr[quadrupol] -14422.552715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.977901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75164E+00 rms(broyden)= 0.75161E+00
rms(prec ) = 0.82285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5592
2.3210 2.3210 1.4199 1.4199 1.2858 0.9744 0.9744 0.3169 0.9237 0.9237
0.7545 0.7545 0.5295 0.5295 0.7029 0.6023 0.6023 0.4812 0.4812 0.0031
0.4436 0.4436 0.4443 0.4443 0.0456 0.1356 0.1356 0.4116 0.2655 0.2655
0.3468 0.3468 0.1119 0.2818 0.2818 0.1575 0.1575 0.1597 0.2865 0.1817
0.2077 0.2357 0.2357 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.63018454
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402950.97509250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09393453
PAW double counting = 61155.54149323 -59534.02617287
entropy T*S EENTRO = -0.00284830
eigenvalues EBANDS = -2547.50844824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.44207031 eV
energy without entropy = -409.43922201 energy(sigma->0) = -409.44112088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17149
total energy-change (2. order) : 0.6059427E+00 (-0.1440884E-01)
number of electron 674.0000009 magnetization -0.1492397
augmentation part 200.4603502 magnetization 1.0271605
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.031633 electrons x Angstroem
Tr[quadrupol] -14422.897975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -3.475031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75549E+00 rms(broyden)= 0.75538E+00
rms(prec ) = 0.81029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5682
2.2379 2.2379 1.5095 1.5095 1.1005 1.1005 0.9158 0.7725 0.7725 0.2083
0.5981 0.5981 0.1205 0.6994 0.6994 0.5921 0.5921 0.5810 0.5810 0.0355
0.0355 0.5091 0.0803 0.4104 0.4104 0.2482 0.2482 0.3676 0.3309 0.3309
0.1578 0.1676 0.1676 0.2662 0.2662 0.3006 0.2151 0.2369 0.2583 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17723207
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402964.28370124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44397166
PAW double counting = 61159.87717821 -59538.35289116
entropy T*S EENTRO = -0.00423573
eigenvalues EBANDS = -2528.49856076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.83612762 eV
energy without entropy = -408.83189189 energy(sigma->0) = -408.83471571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.3034345E+01 (-0.5937428E+00)
number of electron 674.0000009 magnetization 0.4479042
augmentation part 200.5905517 magnetization 0.6496835
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.297062 electrons x Angstroem
Tr[quadrupol] -14420.660058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002582 eV
added-field ion interaction 31.747342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77562E+00 rms(broyden)= 0.77551E+00
rms(prec ) = 0.86663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5677
2.2140 2.2140 1.5362 1.5362 1.1153 1.1153 0.9097 0.2482 0.5979 0.5979
0.7396 0.7396 0.6842 0.6842 0.1109 0.6473 0.6473 0.6227 0.5946 0.5306
0.0347 0.0347 0.4152 0.4152 0.0856 0.3375 0.3375 0.3975 0.3627 0.2335
0.2335 0.1583 0.1704 0.1704 0.2137 0.3018 0.2359 0.2712 0.2712 0.2546
0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.39705257
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402885.87610611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94946182
PAW double counting = 61084.43432997 -59462.97947807
entropy T*S EENTRO = -0.00353835
eigenvalues EBANDS = -2643.59707331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87047216 eV
energy without entropy = -411.86693381 energy(sigma->0) = -411.86929271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17890
total energy-change (2. order) :-0.8661298E+00 (-0.8268495E-01)
number of electron 674.0000009 magnetization -0.0944324
augmentation part 200.3412264 magnetization -0.5386454
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.244882 electrons x Angstroem
Tr[quadrupol] -14420.873623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001754 eV
added-field ion interaction 24.709507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78606E+00 rms(broyden)= 0.78526E+00
rms(prec ) = 0.81932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5727
2.1900 2.1900 1.6002 1.6002 1.1567 1.1567 0.2842 0.8657 0.8657 0.8350
0.5887 0.5887 0.7185 0.7185 0.6508 0.6508 0.6181 0.6181 0.1024 0.5565
0.0321 0.0321 0.4200 0.4200 0.0842 0.4169 0.3377 0.3377 0.3667 0.2268
0.2268 0.1584 0.1700 0.1700 0.3100 0.2238 0.2238 0.2885 0.2644 0.2644
0.2527 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.36004496
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402898.93922417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37375880
PAW double counting = 61090.85450012 -59469.41207474
entropy T*S EENTRO = 0.00296829
eigenvalues EBANDS = -2623.78145452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73660195 eV
energy without entropy = -412.73957024 energy(sigma->0) = -412.73759138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17665
total energy-change (2. order) : 0.4299122E+00 (-0.3659086E-01)
number of electron 674.0000009 magnetization -0.3824910
augmentation part 200.5765884 magnetization -0.1835503
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.278390 electrons x Angstroem
Tr[quadrupol] -14420.649367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002267 eV
added-field ion interaction 28.090617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72194E+00 rms(broyden)= 0.72136E+00
rms(prec ) = 0.81039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5836
2.2061 2.2061 1.7624 1.7624 1.2288 1.1193 1.1193 0.9845 0.2101 0.7486
0.7486 0.5782 0.5782 0.6592 0.6592 0.7002 0.7002 0.1036 0.6155 0.6155
0.0391 0.0391 0.0662 0.4090 0.4090 0.4252 0.4252 0.2562 0.2562 0.3244
0.3244 0.1456 0.1664 0.1664 0.1668 0.3227 0.3042 0.2882 0.2777 0.2275
0.2530 0.2530 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.74064252
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402888.70489009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67246553
PAW double counting = 61100.93742110 -59479.47906701
entropy T*S EENTRO = -0.00090501
eigenvalues EBANDS = -2637.27723606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30668970 eV
energy without entropy = -412.30578469 energy(sigma->0) = -412.30638803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17655
total energy-change (2. order) : 0.1495114E+00 (-0.8453127E-01)
number of electron 674.0000009 magnetization -0.4386390
augmentation part 200.6094850 magnetization -0.1320408
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.276553 electrons x Angstroem
Tr[quadrupol] -14420.335706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002238 eV
added-field ion interaction 27.080061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70847E+00 rms(broyden)= 0.70834E+00
rms(prec ) = 0.79695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5920
2.5549 2.5549 1.7433 1.4050 1.4050 1.1515 1.1515 0.9881 0.7497 0.7497
0.1865 0.5447 0.5447 0.7025 0.7025 0.6668 0.6668 0.6395 0.6395 0.0952
0.0397 0.0397 0.4411 0.4411 0.2799 0.2799 0.4306 0.4306 0.0637 0.3424
0.3424 0.1863 0.1863 0.1608 0.1745 0.1745 0.3048 0.2758 0.2758 0.2640
0.2640 0.2429 0.2852 0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.73011583
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402884.22568625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83516730
PAW double counting = 61119.13918189 -59497.62668757
entropy T*S EENTRO = -0.00107365
eigenvalues EBANDS = -2640.81307521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15717835 eV
energy without entropy = -412.15610470 energy(sigma->0) = -412.15682047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17096
total energy-change (2. order) : 0.1393619E+00 (-0.3228197E-01)
number of electron 674.0000009 magnetization -0.8175915
augmentation part 200.6212371 magnetization -0.5174656
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.301005 electrons x Angstroem
Tr[quadrupol] -14419.989311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002651 eV
added-field ion interaction 29.474424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71386E+00 rms(broyden)= 0.71385E+00
rms(prec ) = 0.80039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5727
2.3693 2.3693 1.8398 1.3062 1.3062 1.3074 0.8517 0.8517 0.5863 0.5863
0.6502 0.6502 0.7073 0.1225 0.1225 0.5800 0.5800 0.0432 0.0432 0.3758
0.3758 0.4923 0.3997 0.3997 0.2563 0.2563 0.1415 0.1415 0.1406 0.3520
0.3520 0.1594 0.3358 0.2107 0.3108 0.2918 0.2918 0.2471 0.2471 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.12406572
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402875.68191098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04928191
PAW double counting = 61123.12677182 -59501.59689724
entropy T*S EENTRO = -0.00148584
eigenvalues EBANDS = -2651.84252116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.01781645 eV
energy without entropy = -412.01633062 energy(sigma->0) = -412.01732118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17858
total energy-change (2. order) : 0.2882075E+00 (-0.1003115E+00)
number of electron 674.0000009 magnetization -0.4974886
augmentation part 200.6761664 magnetization -0.1519299
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.359377 electrons x Angstroem
Tr[quadrupol] -14418.915797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003778 eV
added-field ion interaction 33.045725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72852E+00 rms(broyden)= 0.72848E+00
rms(prec ) = 0.81445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5770
2.3909 2.3909 1.8670 1.3235 1.3235 1.3135 0.6074 0.6074 0.7524 0.7524
0.8381 0.8037 0.7187 0.6463 0.1400 0.1400 0.4763 0.4763 0.0390 0.0390
0.5314 0.4909 0.3076 0.3076 0.3855 0.3855 0.1095 0.2367 0.2367 0.3518
0.1602 0.1915 0.1915 0.2144 0.3123 0.2924 0.2924 0.2792 0.2373 0.2450
0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.69423918
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402851.00760428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33789252
PAW double counting = 61147.73204951 -59526.14824550
entropy T*S EENTRO = -0.00201418
eigenvalues EBANDS = -2680.14080555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.72960899 eV
energy without entropy = -411.72759481 energy(sigma->0) = -411.72893759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17660
total energy-change (2. order) :-0.8374515E+00 (-0.2642301E-01)
number of electron 674.0000009 magnetization -0.7434171
augmentation part 200.6656313 magnetization -0.4912904
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.406617 electrons x Angstroem
Tr[quadrupol] -14418.546130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004837 eV
added-field ion interaction 36.176338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72495E+00 rms(broyden)= 0.72495E+00
rms(prec ) = 0.81311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5765
2.2698 2.2698 1.9240 1.4418 1.3271 1.3271 0.8849 0.8849 0.8764 0.6216
0.6216 0.7833 0.1687 0.1687 0.6716 0.6716 0.5110 0.5110 0.0389 0.0389
0.3314 0.3314 0.5224 0.4797 0.0958 0.2284 0.2284 0.3693 0.3693 0.1718
0.1718 0.1615 0.3232 0.3232 0.2959 0.2959 0.2870 0.2297 0.2297 0.2624
0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.82379316
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402840.61880175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84889249
PAW double counting = 61136.54924806 -59514.99058813
entropy T*S EENTRO = -0.00117380
eigenvalues EBANDS = -2693.98330984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56706049 eV
energy without entropy = -412.56588669 energy(sigma->0) = -412.56666922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16233
total energy-change (2. order) : 0.1249771E+00 (-0.1219567E-02)
number of electron 674.0000009 magnetization -1.3032448
augmentation part 200.6522035 magnetization -0.9968491
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.401304 electrons x Angstroem
Tr[quadrupol] -14418.479286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004711 eV
added-field ion interaction 33.309012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73484E+00 rms(broyden)= 0.73483E+00
rms(prec ) = 0.81881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5803
2.2315 2.2315 1.6507 1.5109 1.4473 1.4473 0.9638 0.9638 0.7270 0.7270
0.9008 0.5508 0.5508 0.7435 0.6912 0.6912 0.1501 0.1501 0.0369 0.0369
0.5263 0.4312 0.4312 0.0902 0.2584 0.2584 0.3842 0.3788 0.3788 0.2628
0.2628 0.1564 0.1652 0.3276 0.2072 0.2072 0.2883 0.2883 0.2809 0.2387
0.2387 0.2406 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.95659259
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402843.28186335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88219000
PAW double counting = 61133.00125182 -59511.45746930
entropy T*S EENTRO = -0.00168863
eigenvalues EBANDS = -2688.34597577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44208334 eV
energy without entropy = -412.44039471 energy(sigma->0) = -412.44152046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17017
total energy-change (2. order) : 0.6374195E+00 (-0.1143167E-01)
number of electron 674.0000009 magnetization -1.7408239
augmentation part 200.6563428 magnetization -1.3026506
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.390365 electrons x Angstroem
Tr[quadrupol] -14418.445200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004458 eV
added-field ion interaction 31.236303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75742E+00 rms(broyden)= 0.75741E+00
rms(prec ) = 0.83571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5943
2.5277 2.5277 1.5206 1.5206 1.5023 1.5023 0.9739 0.9467 0.9467 0.7406
0.7406 0.5677 0.5677 0.7397 0.7397 0.1479 0.1479 0.7209 0.5593 0.0262
0.0262 0.4640 0.4640 0.2778 0.2778 0.4449 0.1029 0.3571 0.3571 0.3695
0.2304 0.2304 0.1583 0.1643 0.1764 0.3250 0.3250 0.2199 0.2199 0.2700
0.2700 0.2508 0.2508 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.88413760
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402845.39725108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25235242
PAW double counting = 61133.39127575 -59511.85401468
entropy T*S EENTRO = -0.00266258
eigenvalues EBANDS = -2683.88338059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80466384 eV
energy without entropy = -411.80200126 energy(sigma->0) = -411.80377632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16421
total energy-change (2. order) : 0.2332710E+00 (-0.1561733E-02)
number of electron 674.0000009 magnetization -1.9013972
augmentation part 200.6200489 magnetization -1.3822904
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.349358 electrons x Angstroem
Tr[quadrupol] -14418.657280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003571 eV
added-field ion interaction 24.827940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79530E+00 rms(broyden)= 0.79528E+00
rms(prec ) = 0.85934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5774
2.4198 1.9004 1.9004 1.2048 1.2048 1.0509 0.8586 0.8586 0.6541 0.6541
0.8188 0.8188 0.1853 0.1853 0.6855 0.6855 0.7123 0.0034 0.3746 0.3746
0.4385 0.4385 0.0879 0.4508 0.1952 0.1952 0.1602 0.1628 0.3433 0.3433
0.3463 0.3422 0.2900 0.2900 0.2166 0.2228 0.2560 0.2560 0.2582 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.47666190
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402855.92229758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31877518
PAW double counting = 61129.27255954 -59507.74871413
entropy T*S EENTRO = -0.00238983
eigenvalues EBANDS = -2666.77086721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57139282 eV
energy without entropy = -411.56900299 energy(sigma->0) = -411.57059621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17740
total energy-change (2. order) :-0.7118195E+00 (-0.3299868E-01)
number of electron 674.0000009 magnetization -1.9986901
augmentation part 200.5404725 magnetization -1.6392248
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.397653 electrons x Angstroem
Tr[quadrupol] -14418.244590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004626 eV
added-field ion interaction 27.073706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92262E+00 rms(broyden)= 0.92251E+00
rms(prec ) = 0.96743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5732
2.4562 1.9595 1.9595 1.1987 1.1987 1.0400 0.8462 0.8462 0.8421 0.8421
0.1840 0.1840 0.6072 0.6072 0.6910 0.6910 0.7169 0.0239 0.3180 0.3180
0.0615 0.4552 0.4552 0.4617 0.2312 0.2312 0.3492 0.3492 0.1630 0.1563
0.3581 0.3450 0.3290 0.2734 0.2734 0.2122 0.2225 0.2702 0.2702 0.2522
0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.72137271
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402846.13133709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92804517
PAW double counting = 61096.63032690 -59475.15242913
entropy T*S EENTRO = -0.00603820
eigenvalues EBANDS = -2679.07803200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.28321232 eV
energy without entropy = -412.27717413 energy(sigma->0) = -412.28119959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16033
total energy-change (2. order) :-0.1041886E+00 (-0.9407066E-03)
number of electron 674.0000009 magnetization -2.4205104
augmentation part 200.5799577 magnetization -1.9347081
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.408233 electrons x Angstroem
Tr[quadrupol] -14418.140312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004876 eV
added-field ion interaction 26.576008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90107E+00 rms(broyden)= 0.90107E+00
rms(prec ) = 0.95763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5960
2.4886 2.1318 2.1318 1.2406 1.2406 1.1430 0.8513 0.8513 0.9202 0.9202
0.5191 0.5191 0.7162 0.6775 0.6775 0.5853 0.5853 0.5711 0.5711 0.1486
0.1486 0.0496 0.0496 0.4604 0.3709 0.3709 0.3663 0.3041 0.3041 0.3451
0.3354 0.1581 0.1656 0.1943 0.1943 0.2230 0.2230 0.2777 0.2476 0.2476
0.2523 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.22342503
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402845.10509049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90103699
PAW double counting = 61097.77229595 -59476.29820124
entropy T*S EENTRO = -0.00446957
eigenvalues EBANDS = -2679.68127686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.38740087 eV
energy without entropy = -412.38293131 energy(sigma->0) = -412.38591102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16489
total energy-change (2. order) :-0.1808793E-01 (-0.3175934E-02)
number of electron 674.0000009 magnetization -2.8245238
augmentation part 200.5798325 magnetization -2.2235173
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.403759 electrons x Angstroem
Tr[quadrupol] -14418.250718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004769 eV
added-field ion interaction 26.284711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93889E+00 rms(broyden)= 0.93889E+00
rms(prec ) = 0.99256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6002
2.4648 2.0904 2.0904 1.4542 1.4542 0.8521 0.8521 0.9873 0.9338 0.9338
0.6008 0.6008 0.7189 0.7189 0.7132 0.6390 0.6390 0.1948 0.1948 0.5389
0.4168 0.4168 0.0302 0.4198 0.4198 0.0739 0.3501 0.3501 0.1800 0.1800
0.1582 0.1624 0.3614 0.2383 0.2383 0.3338 0.2070 0.2890 0.2890 0.2452
0.2452 0.2719 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.93223454
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402847.78813532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91418527
PAW double counting = 61091.23990519 -59469.76237317
entropy T*S EENTRO = -0.00449318
eigenvalues EBANDS = -2676.74169144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.40548881 eV
energy without entropy = -412.40099563 energy(sigma->0) = -412.40399108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17377
total energy-change (2. order) :-0.1779027E+00 (-0.9552495E-02)
number of electron 674.0000009 magnetization -2.8848836
augmentation part 200.5593072 magnetization -2.2256192
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.390173 electrons x Angstroem
Tr[quadrupol] -14418.249003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004454 eV
added-field ion interaction 25.400304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10117E+01 rms(broyden)= 0.10117E+01
rms(prec ) = 0.10512E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6064
2.5439 2.0838 2.0838 1.5013 1.5013 0.8683 0.8683 1.0282 0.9356 0.6799
0.6799 0.8432 0.8432 0.7257 0.7257 0.7627 0.5940 0.5940 0.4082 0.4082
0.1173 0.1173 0.0288 0.1603 0.1603 0.4474 0.4474 0.1589 0.1638 0.3393
0.3393 0.3604 0.2825 0.2825 0.1867 0.2028 0.3375 0.3254 0.2364 0.2467
0.2467 0.2706 0.2706 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.04814281
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402848.51344913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78219359
PAW double counting = 61079.88176954 -59458.39482756
entropy T*S EENTRO = -0.00535229
eigenvalues EBANDS = -2675.18674778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58339151 eV
energy without entropy = -412.57803922 energy(sigma->0) = -412.58160741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16314
total energy-change (2. order) :-0.3886611E+00 (-0.8127817E-02)
number of electron 674.0000009 magnetization -3.6696268
augmentation part 200.5578734 magnetization -2.9922661
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.397205 electrons x Angstroem
Tr[quadrupol] -14418.133664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004616 eV
added-field ion interaction 24.672956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10306E+01 rms(broyden)= 0.10306E+01
rms(prec ) = 0.10689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5989
2.5469 2.5469 1.3392 1.3392 1.1164 1.1164 1.1520 0.9212 0.9212 0.8840
0.5867 0.5867 0.7434 0.7434 0.4384 0.4384 0.6152 0.6152 0.0514 0.0514
0.0964 0.3881 0.3881 0.3893 0.3893 0.2905 0.2905 0.2144 0.2144 0.1527
0.1695 0.1695 0.3101 0.3101 0.2129 0.2129 0.2732 0.2504 0.2504 0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.32063321
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402847.00187828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53257133
PAW double counting = 61076.77579856 -59455.28485334
entropy T*S EENTRO = -0.00523425
eigenvalues EBANDS = -2676.11396918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.97205264 eV
energy without entropy = -412.96681839 energy(sigma->0) = -412.97030789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17778
total energy-change (2. order) : 0.1058511E+01 (-0.4432252E-01)
number of electron 674.0000009 magnetization -3.1457996
augmentation part 200.3349873 magnetization -2.8587146
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.285002 electrons x Angstroem
Tr[quadrupol] -14419.181638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002376 eV
added-field ion interaction 16.002625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13536E+01 rms(broyden)= 0.13532E+01
rms(prec ) = 0.13632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5921
2.5538 2.5538 1.5388 1.1944 1.1944 1.1523 1.1523 0.9396 0.9396 0.4974
0.4974 0.7303 0.7303 0.7043 0.7043 0.7266 0.4618 0.4618 0.1005 0.1005
0.1631 0.1631 0.1006 0.1006 0.3529 0.3529 0.3910 0.3910 0.3995 0.2481
0.2481 0.1648 0.1694 0.1882 0.3132 0.3132 0.2973 0.2200 0.2309 0.2733
0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.65254124
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402877.53266940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02378271
PAW double counting = 61076.84648803 -59455.36601514
entropy T*S EENTRO = -0.00160393
eigenvalues EBANDS = -2636.34094474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.91354192 eV
energy without entropy = -411.91193799 energy(sigma->0) = -411.91300727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16492
total energy-change (2. order) :-0.2077372E+00 (-0.2028476E-02)
number of electron 674.0000009 magnetization -3.2536225
augmentation part 200.3237653 magnetization -3.1265148
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.272931 electrons x Angstroem
Tr[quadrupol] -14419.234208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002179 eV
added-field ion interaction 14.510491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13462E+01 rms(broyden)= 0.13461E+01
rms(prec ) = 0.13540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
2.6555 2.6555 1.5408 1.1760 1.1760 1.1432 1.1432 0.9255 0.9255 0.4777
0.4777 0.7875 0.7875 0.7239 0.7239 0.0878 0.7160 0.0127 0.0127 0.4744
0.4744 0.1844 0.1844 0.3796 0.3796 0.3984 0.3891 0.3891 0.1590 0.1590
0.1693 0.1873 0.2412 0.2412 0.2165 0.2165 0.3113 0.3113 0.3036 0.2674
0.2674 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.16060451
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402878.63270643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87207779
PAW double counting = 61074.98166163 -59453.52240202
entropy T*S EENTRO = -0.00207775
eigenvalues EBANDS = -2633.78331618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.12127914 eV
energy without entropy = -412.11920139 energy(sigma->0) = -412.12058655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11952
total energy-change (2. order) : 0.5036499E-01 (-0.1004504E-03)
number of electron 674.0000009 magnetization -3.2770374
augmentation part 200.3253146 magnetization -3.1220117
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.272271 electrons x Angstroem
Tr[quadrupol] -14419.199626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002169 eV
added-field ion interaction 13.663045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13591E+01 rms(broyden)= 0.13591E+01
rms(prec ) = 0.13669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
2.6947 2.6947 1.6271 1.0518 1.0518 0.7931 0.7931 1.0514 1.0514 1.0366
1.0366 0.9185 0.7933 0.6807 0.6807 0.7202 0.4888 0.4888 0.0227 0.0227
0.3753 0.3753 0.2059 0.2059 0.3984 0.3984 0.3921 0.1268 0.1268 0.2514
0.2514 0.1557 0.1689 0.1854 0.2130 0.3273 0.3110 0.3110 0.2861 0.2861
0.2443 0.2443 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.31316889
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402878.21523852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89871829
PAW double counting = 61073.51963607 -59452.05648309
entropy T*S EENTRO = -0.00195843
eigenvalues EBANDS = -2633.33363666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07091415 eV
energy without entropy = -412.06895571 energy(sigma->0) = -412.07026134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9665
total energy-change (2. order) : 0.2383231E-01 (-0.3338402E-04)
number of electron 674.0000009 magnetization -2.9144002
augmentation part 200.3255098 magnetization -2.7542059
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.272471 electrons x Angstroem
Tr[quadrupol] -14419.205122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002172 eV
added-field ion interaction 13.673083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13637E+01 rms(broyden)= 0.13637E+01
rms(prec ) = 0.13716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6214
2.8285 2.8285 1.7185 1.2053 1.2053 1.0865 1.0865 1.0630 1.0630 0.9070
0.9070 0.9088 0.8214 0.7153 0.5822 0.5822 0.6069 0.6069 0.2993 0.2993
0.0531 0.0531 0.3700 0.3700 0.3947 0.3947 0.4079 0.1067 0.2163 0.2163
0.1538 0.1538 0.1664 0.1843 0.3009 0.3009 0.3205 0.3167 0.2176 0.2431
0.2431 0.2840 0.2811 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.32320388
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402878.34029365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90943154
PAW double counting = 61072.61350801 -59451.14935149
entropy T*S EENTRO = -0.00194306
eigenvalues EBANDS = -2633.20651637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04708183 eV
energy without entropy = -412.04513877 energy(sigma->0) = -412.04643415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16761
total energy-change (2. order) :-0.4444080E+00 (-0.4719255E-02)
number of electron 674.0000009 magnetization -0.6460219
augmentation part 200.3340374 magnetization -0.5450850
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.298492 electrons x Angstroem
Tr[quadrupol] -14418.944292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002607 eV
added-field ion interaction 16.760059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12874E+01 rms(broyden)= 0.12874E+01
rms(prec ) = 0.12958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6143
2.3909 2.3909 1.5525 1.2011 1.2011 1.1440 1.1440 1.0182 1.0182 0.8600
0.8600 0.7177 0.6829 0.6829 0.6258 0.6258 0.4904 0.4904 0.2455 0.2455
0.0613 0.0613 0.4315 0.1429 0.1429 0.3810 0.3810 0.3244 0.3244 0.1627
0.1695 0.1979 0.3288 0.3237 0.2227 0.2947 0.2605 0.2605 0.2564 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.40974458
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402871.15218601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66446409
PAW double counting = 61086.61330754 -59465.15816156
entropy T*S EENTRO = -0.00171371
eigenvalues EBANDS = -2643.67182408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49148984 eV
energy without entropy = -412.48977614 energy(sigma->0) = -412.49091861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.3205773E+01 (-0.6994881E+00)
number of electron 674.0000009 magnetization 0.4807489
augmentation part 200.4978082 magnetization 0.3170424
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.454289 electrons x Angstroem
Tr[quadrupol] -14418.059353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006038 eV
added-field ion interaction 39.062249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83131E+00 rms(broyden)= 0.83112E+00
rms(prec ) = 0.85927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6101
2.4052 2.4052 1.5526 1.1486 1.1486 1.0172 1.0172 1.1322 1.1322 0.9776
0.8176 0.8176 0.7343 0.5675 0.5675 0.5422 0.5422 0.5545 0.4387 0.4387
0.2495 0.2495 0.0622 0.0622 0.4303 0.3666 0.3226 0.3226 0.1502 0.1502
0.1620 0.1653 0.3270 0.1986 0.2233 0.3013 0.2944 0.2544 0.2544 0.2560
0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.70850335
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402826.22582821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30960707
PAW double counting = 61116.00991862 -59494.59517904
entropy T*S EENTRO = -0.00275508
eigenvalues EBANDS = -2712.70640934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69726332 eV
energy without entropy = -415.69450823 energy(sigma->0) = -415.69634496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17790
total energy-change (2. order) :-0.2275393E+00 (-0.3013097E-01)
number of electron 674.0000009 magnetization 0.7477646
augmentation part 200.3934291 magnetization 0.1886335
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.470310 electrons x Angstroem
Tr[quadrupol] -14418.173838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006471 eV
added-field ion interaction 44.649541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86973E+00 rms(broyden)= 0.86955E+00
rms(prec ) = 0.88282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6115
2.6191 2.6191 1.0440 1.0440 1.2151 1.2151 1.0891 1.0891 1.0952 1.0952
0.8457 0.8457 0.6422 0.6422 0.7030 0.5434 0.5434 0.5718 0.4966 0.4966
0.2304 0.2304 0.0597 0.0597 0.3880 0.3880 0.1190 0.2894 0.2894 0.1622
0.1666 0.1666 0.2004 0.2097 0.3205 0.3205 0.2850 0.2850 0.2959 0.2402
0.2615 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.29536292
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402821.91005399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18296067
PAW double counting = 61147.78638710 -59526.35593683
entropy T*S EENTRO = 0.00425696
eigenvalues EBANDS = -2722.73265877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92480262 eV
energy without entropy = -415.92905958 energy(sigma->0) = -415.92622160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16647
total energy-change (2. order) :-0.9013540E-01 (-0.1512103E-02)
number of electron 674.0000009 magnetization 0.6186029
augmentation part 200.3960740 magnetization 0.0158907
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.485885 electrons x Angstroem
Tr[quadrupol] -14418.320195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006907 eV
added-field ion interaction 50.477287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83501E+00 rms(broyden)= 0.83500E+00
rms(prec ) = 0.84906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.6485 2.6485 1.5937 1.5937 1.0766 1.0766 1.1058 1.1058 0.9050 0.9050
0.8502 0.8502 0.6959 0.6959 0.7036 0.5556 0.5556 0.5707 0.4786 0.4786
0.3079 0.3079 0.0486 0.0703 0.1382 0.1382 0.4079 0.4079 0.3751 0.3751
0.1595 0.1664 0.3262 0.3262 0.1975 0.1975 0.3088 0.2197 0.2928 0.2738
0.2615 0.2401 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.12267294
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402819.47465773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12541378
PAW double counting = 61156.27348417 -59534.83124784
entropy T*S EENTRO = 0.00489452
eigenvalues EBANDS = -2731.04037717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01493801 eV
energy without entropy = -416.01983253 energy(sigma->0) = -416.01656952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17286
total energy-change (2. order) :-0.4485248E-01 (-0.2386100E-02)
number of electron 674.0000009 magnetization 0.6405446
augmentation part 200.3773551 magnetization 0.0698890
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.460007 electrons x Angstroem
Tr[quadrupol] -14418.518901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006191 eV
added-field ion interaction 50.533863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83396E+00 rms(broyden)= 0.83395E+00
rms(prec ) = 0.84515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6422
2.6515 2.6515 2.0197 1.5538 1.1475 1.1475 1.1181 1.1181 0.8809 0.8809
0.8739 0.8739 0.7537 0.7537 0.7380 0.5928 0.5928 0.5361 0.5361 0.6227
0.0400 0.3018 0.3018 0.4900 0.0798 0.1488 0.1488 0.4108 0.4108 0.3847
0.1614 0.1670 0.1883 0.2078 0.2168 0.3170 0.3170 0.3185 0.3004 0.2900
0.2388 0.2702 0.2508 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.17996488
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402825.42094629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04938160
PAW double counting = 61166.78829854 -59545.32436495
entropy T*S EENTRO = 0.00292590
eigenvalues EBANDS = -2725.13992950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05979050 eV
energy without entropy = -416.06271640 energy(sigma->0) = -416.06076580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17741
total energy-change (2. order) :-0.4145631E-01 (-0.5883912E-02)
number of electron 674.0000009 magnetization 4.5657091
augmentation part 200.3519519 magnetization 3.9875002
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.374246 electrons x Angstroem
Tr[quadrupol] -14418.785206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004098 eV
added-field ion interaction 39.996068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76460E+00 rms(broyden)= 0.76458E+00
rms(prec ) = 0.77506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6282
2.0936 1.9255 1.9255 1.3106 1.3106 1.2237 1.2237 0.8558 0.8558 0.9372
0.8765 0.8765 0.7341 0.7341 0.5781 0.5781 0.5925 0.5925 0.5436 0.3935
0.3935 0.1123 0.1123 0.1222 0.3626 0.3626 0.2566 0.2566 0.1678 0.1605
0.1904 0.1946 0.3247 0.3247 0.3025 0.2988 0.2604 0.2760 0.2691 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.64426288
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402840.21514113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00537270
PAW double counting = 61201.32574524 -59579.84903433
entropy T*S EENTRO = 0.00155579
eigenvalues EBANDS = -2699.81888728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10124681 eV
energy without entropy = -416.10280260 energy(sigma->0) = -416.10176541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.4013864E+00 (-0.2457536E+00)
number of electron 674.0000009 magnetization 4.1703374
augmentation part 200.4854694 magnetization 2.6999755
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.419283 electrons x Angstroem
Tr[quadrupol] -14416.918490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005143 eV
added-field ion interaction 36.052293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50604E+00 rms(broyden)= 0.50530E+00
rms(prec ) = 0.54203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
2.1577 1.9411 1.9411 1.4079 1.3369 1.1180 1.1180 1.0392 0.8971 0.8971
0.9255 0.5892 0.5892 0.7972 0.7216 0.7216 0.5815 0.5815 0.5162 0.3979
0.3979 0.1098 0.1098 0.4226 0.1406 0.1406 0.1693 0.1693 0.2102 0.2102
0.1956 0.3376 0.3376 0.3316 0.3316 0.2391 0.3000 0.2682 0.2682 0.2752
0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.69944208
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402805.29312596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81247172
PAW double counting = 61440.43453741 -59818.98870308
entropy T*S EENTRO = 0.00795890
eigenvalues EBANDS = -2731.17732078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69986039 eV
energy without entropy = -415.70781929 energy(sigma->0) = -415.70251336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17784
total energy-change (2. order) : 0.1227902E+00 (-0.3402741E-02)
number of electron 674.0000009 magnetization 3.9961395
augmentation part 200.4380389 magnetization 2.7356682
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.375912 electrons x Angstroem
Tr[quadrupol] -14417.193699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004134 eV
added-field ion interaction 27.836614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46668E+00 rms(broyden)= 0.46666E+00
rms(prec ) = 0.49447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
2.1424 1.9203 1.9203 1.5554 1.1216 1.1216 1.1668 1.1668 0.6734 0.6734
0.9241 0.8527 0.8527 0.7756 0.7756 0.6842 0.6842 0.5286 0.5286 0.4579
0.4579 0.1139 0.1139 0.4384 0.1189 0.2355 0.2355 0.1649 0.1657 0.1832
0.1942 0.3731 0.2954 0.2954 0.3384 0.3248 0.3248 0.2281 0.3009 0.2731
0.2627 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.48477263
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402818.33269805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84148912
PAW double counting = 61464.50287152 -59843.02595399
entropy T*S EENTRO = 0.00756497
eigenvalues EBANDS = -2709.85999567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57707016 eV
energy without entropy = -415.58463513 energy(sigma->0) = -415.57959182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17702
total energy-change (2. order) :-0.1667281E+00 (-0.6166932E-02)
number of electron 674.0000009 magnetization 4.1215191
augmentation part 200.4763202 magnetization 2.8011928
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.421846 electrons x Angstroem
Tr[quadrupol] -14416.841006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005206 eV
added-field ion interaction 28.720859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46627E+00 rms(broyden)= 0.46625E+00
rms(prec ) = 0.49898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
2.1203 1.9312 1.9312 1.5544 1.1968 1.1968 1.2001 1.2001 0.8231 0.8231
0.9626 0.8688 0.8688 0.8011 0.7580 0.7580 0.5667 0.5667 0.5531 0.4933
0.4933 0.4805 0.1114 0.1114 0.3252 0.3252 0.1186 0.3631 0.1626 0.1694
0.1794 0.1951 0.2544 0.2544 0.2170 0.3259 0.3259 0.3136 0.3028 0.2591
0.2591 0.2738 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.36794539
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402807.33324487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70459588
PAW double counting = 61481.19597348 -59859.68883667
entropy T*S EENTRO = 0.00423061
eigenvalues EBANDS = -2721.79934142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74379829 eV
energy without entropy = -415.74802890 energy(sigma->0) = -415.74520849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17640
total energy-change (2. order) :-0.8233788E-01 (-0.3469780E-02)
number of electron 674.0000009 magnetization 4.4886681
augmentation part 200.5314230 magnetization 2.9604020
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.481822 electrons x Angstroem
Tr[quadrupol] -14417.174193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006792 eV
added-field ion interaction 44.304833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52385E+00 rms(broyden)= 0.52374E+00
rms(prec ) = 0.56588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6423
2.1059 1.8381 1.8381 1.6329 1.3583 1.3583 1.3275 1.2141 0.9591 0.9591
1.0203 0.7966 0.7966 0.8214 0.8214 0.7849 0.6001 0.6001 0.5254 0.4810
0.4810 0.4771 0.3428 0.3428 0.1162 0.1162 0.1115 0.1603 0.1669 0.1812
0.1976 0.2681 0.2681 0.3522 0.2199 0.3258 0.3258 0.3164 0.2474 0.2987
0.2828 0.2828 0.2698 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.95033421
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402801.15483631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64138402
PAW double counting = 61498.53761364 -59876.99976825
entropy T*S EENTRO = 0.00433345
eigenvalues EBANDS = -2743.61007625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82613617 eV
energy without entropy = -415.83046962 energy(sigma->0) = -415.82758065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17739
total energy-change (2. order) : 0.2661861E-01 (-0.5888191E-02)
number of electron 674.0000009 magnetization 4.8776634
augmentation part 200.5965290 magnetization 3.1224491
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.462668 electrons x Angstroem
Tr[quadrupol] -14416.781089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006263 eV
added-field ion interaction 35.641466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61647E+00 rms(broyden)= 0.61625E+00
rms(prec ) = 0.66292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6420
2.1785 1.7393 1.7393 1.7621 1.5610 1.5610 0.8694 0.8694 0.9791 0.9563
0.9563 0.7643 0.7643 0.8107 0.7319 0.5505 0.5505 0.5197 0.5197 0.4133
0.4133 0.1118 0.1118 0.1163 0.3306 0.3306 0.1564 0.1694 0.1830 0.1945
0.2149 0.2149 0.3186 0.3186 0.3052 0.3052 0.2882 0.2882 0.2556 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.28749645
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402802.92238726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61031367
PAW double counting = 61529.41024496 -59907.83027449
entropy T*S EENTRO = 0.00644484
eigenvalues EBANDS = -2733.16623503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79951756 eV
energy without entropy = -415.80596240 energy(sigma->0) = -415.80166584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17680
total energy-change (2. order) : 0.2190907E+00 (-0.6913655E-02)
number of electron 674.0000009 magnetization 4.8020255
augmentation part 200.6194533 magnetization 2.9713324
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.444061 electrons x Angstroem
Tr[quadrupol] -14417.288969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005769 eV
added-field ion interaction 40.832597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67572E+00 rms(broyden)= 0.67562E+00
rms(prec ) = 0.72272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
2.1939 1.8656 1.8656 1.7283 1.5374 1.5374 1.0273 0.8372 0.8372 0.9294
0.9294 0.8670 0.8670 0.7317 0.7086 0.6148 0.6148 0.5219 0.5219 0.4392
0.4392 0.1115 0.1115 0.3924 0.3924 0.1235 0.1581 0.1697 0.1816 0.3348
0.3348 0.2012 0.2358 0.2358 0.3129 0.2490 0.2490 0.2847 0.2847 0.2986
0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.47912022
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402810.46653746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68279418
PAW double counting = 61553.77992354 -59932.17162108
entropy T*S EENTRO = 0.00729845
eigenvalues EBANDS = -2730.69628404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58042688 eV
energy without entropy = -415.58772533 energy(sigma->0) = -415.58285970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17652
total energy-change (2. order) : 0.1720933E+00 (-0.3425261E-02)
number of electron 674.0000009 magnetization 4.0502450
augmentation part 200.5854675 magnetization 2.3068268
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.383546 electrons x Angstroem
Tr[quadrupol] -14417.842780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004304 eV
added-field ion interaction 37.556853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71866E+00 rms(broyden)= 0.71865E+00
rms(prec ) = 0.75677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
2.2097 2.2097 2.2064 1.4809 1.4809 1.3845 1.3845 1.0476 0.9620 0.9620
0.9173 0.7327 0.7327 0.7502 0.7502 0.7346 0.6244 0.4320 0.4320 0.5142
0.5142 0.4368 0.4368 0.1099 0.1099 0.1013 0.3788 0.3375 0.3375 0.1665
0.1674 0.1806 0.1910 0.2089 0.2714 0.2714 0.3142 0.2926 0.2926 0.2493
0.2678 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.20484218
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402826.33724711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71442820
PAW double counting = 61547.91441342 -59926.31817380
entropy T*S EENTRO = 0.00598036
eigenvalues EBANDS = -2711.39745610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40833354 eV
energy without entropy = -415.41431390 energy(sigma->0) = -415.41032699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17862
total energy-change (2. order) : 0.1295406E+00 (-0.9143921E-02)
number of electron 674.0000009 magnetization 3.6453884
augmentation part 200.3386658 magnetization 2.8064876
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.196546 electrons x Angstroem
Tr[quadrupol] -14419.735815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001130 eV
added-field ion interaction 18.659339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82776E+00 rms(broyden)= 0.82705E+00
rms(prec ) = 0.83416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6592
2.1261 2.0510 2.0510 1.4610 1.4610 1.5150 1.5150 1.2516 1.0558 1.0558
0.9502 0.7014 0.7014 0.8422 0.6842 0.6494 0.6494 0.4622 0.4622 0.4814
0.4814 0.5276 0.0935 0.0935 0.0970 0.4218 0.4218 0.1638 0.1638 0.3437
0.3437 0.1761 0.1876 0.2074 0.3247 0.3247 0.2418 0.2418 0.2553 0.2666
0.2666 0.2865 0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.31050135
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402882.11163115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58661155
PAW double counting = 61520.75086219 -59899.15902840
entropy T*S EENTRO = 0.00494795
eigenvalues EBANDS = -2636.46593579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27879297 eV
energy without entropy = -415.28374093 energy(sigma->0) = -415.28044229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17263
total energy-change (2. order) :-0.1891588E+00 (-0.1804719E-02)
number of electron 674.0000009 magnetization 3.2402229
augmentation part 200.3300087 magnetization 2.5056946
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.189636 electrons x Angstroem
Tr[quadrupol] -14419.965956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001052 eV
added-field ion interaction 18.003368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75537E+00 rms(broyden)= 0.75531E+00
rms(prec ) = 0.76159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6642
2.2847 1.9861 1.9861 1.6600 1.6600 1.4294 1.4294 1.3549 1.0083 1.0083
0.9439 0.8399 0.8399 0.7357 0.7357 0.6497 0.6497 0.5797 0.5087 0.5087
0.4714 0.4714 0.4592 0.0811 0.1041 0.1041 0.4057 0.3438 0.3438 0.2281
0.2281 0.1650 0.1650 0.1789 0.1907 0.2054 0.3203 0.3203 0.2989 0.2826
0.2684 0.2684 0.2657 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.65460841
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402886.40242150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44174302
PAW double counting = 61517.93831345 -59896.34446297
entropy T*S EENTRO = 0.00342749
eigenvalues EBANDS = -2631.56403897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46795175 eV
energy without entropy = -415.47137923 energy(sigma->0) = -415.46909424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17126
total energy-change (2. order) :-0.2087314E+00 (-0.2068254E-02)
number of electron 674.0000009 magnetization 3.4104115
augmentation part 200.3244085 magnetization 2.7705400
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.194821 electrons x Angstroem
Tr[quadrupol] -14419.998455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001110 eV
added-field ion interaction 17.914346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67526E+00 rms(broyden)= 0.67524E+00
rms(prec ) = 0.68167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6635
2.4087 1.6928 1.6928 1.8251 1.7426 1.3281 1.3281 1.1354 1.1354 1.0627
0.8333 0.8333 0.5485 0.5485 0.6904 0.6036 0.6036 0.5939 0.4735 0.4735
0.0741 0.1086 0.1086 0.4493 0.3350 0.3350 0.3493 0.3304 0.3304 0.1639
0.1795 0.1795 0.1966 0.2069 0.3018 0.2522 0.2641 0.2641 0.2727 0.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.56552796
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402886.21737610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28865690
PAW double counting = 61518.90008744 -59897.29537168
entropy T*S EENTRO = 0.00184342
eigenvalues EBANDS = -2631.72493037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67668311 eV
energy without entropy = -415.67852652 energy(sigma->0) = -415.67729758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17714
total energy-change (2. order) :-0.1484667E+00 (-0.2919735E-02)
number of electron 674.0000009 magnetization 3.0858296
augmentation part 200.3229603 magnetization 2.4087483
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.200499 electrons x Angstroem
Tr[quadrupol] -14420.228950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001176 eV
added-field ion interaction 19.632905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60781E+00 rms(broyden)= 0.60780E+00
rms(prec ) = 0.61459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6616
2.4032 1.6664 1.6664 1.8337 1.7555 1.3178 1.3178 1.1659 1.1659 1.0473
0.8452 0.8452 0.5917 0.5917 0.7091 0.6026 0.6026 0.6341 0.0697 0.4990
0.4990 0.1251 0.1251 0.4385 0.3477 0.3477 0.3818 0.1651 0.1819 0.1819
0.1829 0.2088 0.2326 0.3356 0.3356 0.3114 0.3114 0.2591 0.2840 0.2689
0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.28402180
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402889.87016191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17169745
PAW double counting = 61496.57538159 -59874.98882284
entropy T*S EENTRO = 0.00251678
eigenvalues EBANDS = -2629.80466197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82514978 eV
energy without entropy = -415.82766655 energy(sigma->0) = -415.82598870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17672
total energy-change (2. order) :-0.1180030E+00 (-0.1260222E-02)
number of electron 674.0000009 magnetization 2.6613437
augmentation part 200.3063683 magnetization 2.0854101
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.174644 electrons x Angstroem
Tr[quadrupol] -14420.348316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000892 eV
added-field ion interaction 15.537936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56663E+00 rms(broyden)= 0.56663E+00
rms(prec ) = 0.57320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
2.3941 1.7220 1.7220 1.8205 1.7474 1.3360 1.3360 1.1724 1.1724 1.0345
0.7261 0.7261 0.8161 0.8161 0.7854 0.6556 0.6033 0.6033 0.4834 0.4834
0.4774 0.0698 0.4385 0.3556 0.3556 0.1256 0.1256 0.1649 0.1747 0.1828
0.1828 0.2062 0.3504 0.2244 0.3365 0.3079 0.3079 0.2949 0.2593 0.2705
0.2705 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.18933662
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402895.73451233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04499108
PAW double counting = 61502.37849007 -59880.75712256
entropy T*S EENTRO = 0.00167559
eigenvalues EBANDS = -2619.87089052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94315273 eV
energy without entropy = -415.94482832 energy(sigma->0) = -415.94371126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17558
total energy-change (2. order) :-0.1628668E+00 (-0.1430337E-02)
number of electron 674.0000009 magnetization 1.9736714
augmentation part 200.2969696 magnetization 1.5029940
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.159117 electrons x Angstroem
Tr[quadrupol] -14420.525334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000741 eV
added-field ion interaction 13.681783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49369E+00 rms(broyden)= 0.49369E+00
rms(prec ) = 0.50025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
2.3249 1.8663 1.8663 1.8097 1.7563 1.2694 1.2694 1.1697 1.1697 1.0803
0.9133 0.9133 0.9402 0.7445 0.7445 0.6902 0.5746 0.5746 0.5290 0.5290
0.5127 0.0695 0.4422 0.3987 0.3640 0.3640 0.1219 0.1219 0.3153 0.3153
0.1644 0.1827 0.1827 0.1729 0.3257 0.2096 0.2173 0.2976 0.2922 0.2506
0.2774 0.2662 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.33333498
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402901.00982796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89623892
PAW double counting = 61504.97753348 -59883.34071862
entropy T*S EENTRO = 0.00060751
eigenvalues EBANDS = -2612.76806713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10601950 eV
energy without entropy = -416.10662702 energy(sigma->0) = -416.10622201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17773
total energy-change (2. order) :-0.2598505E+00 (-0.4002973E-02)
number of electron 674.0000009 magnetization 1.6406217
augmentation part 200.2884256 magnetization 1.3003304
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.128191 electrons x Angstroem
Tr[quadrupol] -14421.036372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction 12.169978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35635E+00 rms(broyden)= 0.35634E+00
rms(prec ) = 0.36363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6781
2.1793 2.1793 1.7778 1.7778 1.7565 1.6656 1.2580 1.2580 1.1703 1.1703
1.0169 0.8477 0.8477 0.6929 0.6929 0.6889 0.6889 0.5727 0.5033 0.5033
0.5041 0.0691 0.3945 0.3945 0.4343 0.1324 0.1324 0.3633 0.3633 0.3928
0.1629 0.1713 0.1841 0.1841 0.2000 0.2418 0.2418 0.2651 0.2673 0.2673
0.2794 0.2994 0.3205 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.82179005
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402912.83256299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68433054
PAW double counting = 61483.81522099 -59862.20756963
entropy T*S EENTRO = -0.00061121
eigenvalues EBANDS = -2599.45134709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36587003 eV
energy without entropy = -416.36525882 energy(sigma->0) = -416.36566629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17237
total energy-change (2. order) :-0.9055416E-01 (-0.1579491E-02)
number of electron 674.0000009 magnetization 1.6836219
augmentation part 200.2881924 magnetization 1.4090842
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.104365 electrons x Angstroem
Tr[quadrupol] -14421.454262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction 11.153627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27476E+00 rms(broyden)= 0.27476E+00
rms(prec ) = 0.28336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6927
2.3391 2.3391 1.6623 1.6623 1.8462 1.4694 1.2527 1.2527 0.9974 0.9974
0.9267 0.9267 0.8043 0.7265 0.5896 0.5896 0.5538 0.5538 0.0838 0.4980
0.4461 0.4461 0.4194 0.4194 0.1143 0.3425 0.3425 0.1618 0.1678 0.1807
0.1807 0.1976 0.3327 0.3072 0.2430 0.2430 0.2743 0.2743 0.2674 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.80560055
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402921.63633018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60108069
PAW double counting = 61466.91981659 -59845.33786182
entropy T*S EENTRO = -0.00082476
eigenvalues EBANDS = -2589.61278458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45642419 eV
energy without entropy = -416.45559943 energy(sigma->0) = -416.45614927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17683
total energy-change (2. order) : 0.4361314E-01 (-0.3206986E-02)
number of electron 674.0000009 magnetization 1.3996239
augmentation part 200.2842205 magnetization 1.1354533
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.020775 electrons x Angstroem
Tr[quadrupol] -14422.110607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 2.220229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24159E+00 rms(broyden)= 0.24158E+00
rms(prec ) = 0.24935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
2.3295 2.3295 1.7480 1.7480 1.8540 1.4578 1.2068 1.2068 1.0349 1.0349
0.9054 0.9054 0.8639 0.6387 0.6387 0.7141 0.5528 0.5528 0.4993 0.4993
0.5009 0.0846 0.1004 0.4395 0.4395 0.1649 0.1680 0.1787 0.1787 0.3447
0.3447 0.1972 0.3257 0.3196 0.2430 0.2430 0.2753 0.2753 0.2841 0.2729
0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87250919
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402943.00408422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60578786
PAW double counting = 61437.69088362 -59816.14913689
entropy T*S EENTRO = -0.00080686
eigenvalues EBANDS = -2559.23284307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41281105 eV
energy without entropy = -416.41200419 energy(sigma->0) = -416.41254210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16836
total energy-change (2. order) : 0.8578842E-02 (-0.8174589E-03)
number of electron 674.0000009 magnetization 1.2246883
augmentation part 200.2792870 magnetization 1.0132593
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.008748 electrons x Angstroem
Tr[quadrupol] -14422.389483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.934921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19046E+00 rms(broyden)= 0.19045E+00
rms(prec ) = 0.19909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6989
2.3779 2.3779 1.7949 1.7949 1.8728 1.4746 1.3108 1.3108 1.1174 0.9894
0.9894 0.8360 0.8360 0.7244 0.7062 0.6243 0.6243 0.5471 0.5471 0.5507
0.0819 0.1057 0.4954 0.4412 0.4412 0.1664 0.1664 0.1770 0.1770 0.3440
0.3440 0.1962 0.3353 0.3353 0.2983 0.2777 0.2777 0.2359 0.2455 0.2576
0.2637 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.71736957
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402951.14142644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60962092
PAW double counting = 61426.65864712 -59805.10714245
entropy T*S EENTRO = -0.00088679
eigenvalues EBANDS = -2547.94529345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40423221 eV
energy without entropy = -416.40334542 energy(sigma->0) = -416.40393661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15720
total energy-change (2. order) : 0.3814512E-02 (-0.4436412E-03)
number of electron 674.0000009 magnetization 0.9961653
augmentation part 200.2727983 magnetization 0.8168003
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.043323 electrons x Angstroem
Tr[quadrupol] -14422.705790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -4.629922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16794E+00 rms(broyden)= 0.16794E+00
rms(prec ) = 0.17729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
2.5052 2.5052 1.7796 1.7796 1.8890 1.5368 1.5368 1.1933 1.1933 0.9907
0.9907 0.8475 0.8475 0.8255 0.7001 0.6158 0.6158 0.5708 0.5708 0.5216
0.4845 0.4845 0.4675 0.4675 0.0831 0.1333 0.3546 0.3546 0.1481 0.1740
0.1740 0.1678 0.1870 0.3263 0.3014 0.2799 0.2799 0.2838 0.2653 0.2653
0.2340 0.2340 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.02231565
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402960.83439871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60232300
PAW double counting = 61415.87621850 -59794.31811430
entropy T*S EENTRO = -0.00086911
eigenvalues EBANDS = -2534.55277204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40041770 eV
energy without entropy = -416.39954859 energy(sigma->0) = -416.40012799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16242
total energy-change (2. order) : 0.3385287E-01 (-0.6586648E-03)
number of electron 674.0000009 magnetization 0.8454155
augmentation part 200.2655289 magnetization 0.7092857
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.098390 electrons x Angstroem
Tr[quadrupol] -14423.111375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction -10.221432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13280E+00 rms(broyden)= 0.13279E+00
rms(prec ) = 0.14236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7169
2.6776 2.6776 1.7615 1.7615 1.8519 1.8519 1.5090 1.0508 1.0508 1.0757
1.0757 0.9242 0.9242 0.9100 0.5952 0.5952 0.6719 0.6565 0.6565 0.5383
0.5383 0.5061 0.4576 0.4576 0.0858 0.3594 0.3594 0.1527 0.1527 0.1688
0.1688 0.1686 0.1818 0.2102 0.3262 0.3150 0.2241 0.2837 0.2837 0.2404
0.2642 0.2642 0.2755 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.43057758
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402974.11597272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61408072
PAW double counting = 61403.21441956 -59781.64836013
entropy T*S EENTRO = -0.00091391
eigenvalues EBANDS = -2515.66527523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36656483 eV
energy without entropy = -416.36565092 energy(sigma->0) = -416.36626019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16049
total energy-change (2. order) : 0.3578842E-02 (-0.4337082E-03)
number of electron 674.0000009 magnetization 0.7358046
augmentation part 200.2582492 magnetization 0.6273669
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.152312 electrons x Angstroem
Tr[quadrupol] -14423.500086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000679 eV
added-field ion interaction -15.368824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11472E+00 rms(broyden)= 0.11472E+00
rms(prec ) = 0.12356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7063
2.8257 2.0207 1.9205 1.6941 1.6941 1.2479 1.2479 1.3234 1.2325 1.2325
0.8770 0.8770 0.7269 0.7269 0.6989 0.5814 0.5814 0.5765 0.4976 0.4976
0.0901 0.4340 0.3736 0.3736 0.3801 0.1915 0.1915 0.1664 0.1757 0.1819
0.1988 0.1988 0.3169 0.2505 0.2505 0.2701 0.2701 0.2881 0.2881 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.28278945
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402986.88661360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59240575
PAW double counting = 61394.37316181 -59772.79839732
entropy T*S EENTRO = -0.00087385
eigenvalues EBANDS = -2497.73033755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36298598 eV
energy without entropy = -416.36211213 energy(sigma->0) = -416.36269470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15497
total energy-change (2. order) : 0.1390250E-01 (-0.3182682E-03)
number of electron 674.0000009 magnetization 0.6021595
augmentation part 200.2493609 magnetization 0.5237162
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.194379 electrons x Angstroem
Tr[quadrupol] -14423.838646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001105 eV
added-field ion interaction -19.033638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12344E+00 rms(broyden)= 0.12344E+00
rms(prec ) = 0.12965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7354
4.0703 2.0206 1.6971 1.6971 1.8275 1.5731 1.2083 1.2083 1.2164 1.2164
0.8698 0.8698 0.7128 0.7128 0.7249 0.7249 0.6217 0.6217 0.4916 0.4916
0.0813 0.4498 0.4498 0.3778 0.3778 0.1270 0.3083 0.3083 0.1652 0.1734
0.2000 0.2000 0.2003 0.2222 0.3098 0.2503 0.2503 0.2664 0.2864 0.2864
0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.61754901
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -402997.68855327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57067100
PAW double counting = 61396.19153722 -59774.60770492
entropy T*S EENTRO = -0.00103406
eigenvalues EBANDS = -2483.23642778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34908348 eV
energy without entropy = -416.34804942 energy(sigma->0) = -416.34873880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16029
total energy-change (2. order) : 0.5322678E-02 (-0.4473996E-03)
number of electron 674.0000009 magnetization 0.5357854
augmentation part 200.2399003 magnetization 0.4809826
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.252322 electrons x Angstroem
Tr[quadrupol] -14424.265259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001863 eV
added-field ion interaction -24.707375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11690E+00 rms(broyden)= 0.11689E+00
rms(prec ) = 0.12182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7664
5.3266 2.0363 1.8095 1.8095 1.6389 1.6389 1.1923 1.1923 1.2192 1.2192
1.0005 1.0005 0.7737 0.7071 0.7071 0.6988 0.5979 0.5979 0.5311 0.5311
0.0748 0.4751 0.4384 0.4384 0.1296 0.3577 0.3577 0.1628 0.1729 0.1975
0.1975 0.2035 0.2052 0.3106 0.3106 0.3135 0.2491 0.2491 0.2692 0.2750
0.2865 0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.94305445
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403011.91988483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54939769
PAW double counting = 61387.10687988 -59765.52144887
entropy T*S EENTRO = -0.00105056
eigenvalues EBANDS = -2463.30558788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34376081 eV
energy without entropy = -416.34271025 energy(sigma->0) = -416.34341062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15024
total energy-change (2. order) : 0.4782816E-02 (-0.2257545E-03)
number of electron 674.0000009 magnetization 0.4742450
augmentation part 200.2333229 magnetization 0.4295513
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.291283 electrons x Angstroem
Tr[quadrupol] -14424.602430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002482 eV
added-field ion interaction -27.653365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11446E+00 rms(broyden)= 0.11446E+00
rms(prec ) = 0.11842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7941
6.4526 2.0536 1.8592 1.8592 1.6122 1.6122 1.2035 1.2035 1.2903 1.2294
1.2294 0.8818 0.7592 0.7183 0.7183 0.7007 0.6054 0.6054 0.5856 0.5856
0.4879 0.4879 0.0810 0.4598 0.3712 0.3712 0.1339 0.3340 0.3340 0.1608
0.1728 0.1991 0.1991 0.1959 0.1959 0.2972 0.2972 0.2503 0.2503 0.2873
0.2742 0.2742 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.99644527
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403021.84279488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53420601
PAW double counting = 61382.16310931 -59760.57883749
entropy T*S EENTRO = -0.00108310
eigenvalues EBANDS = -2450.41490243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33897799 eV
energy without entropy = -416.33789489 energy(sigma->0) = -416.33861696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13950
total energy-change (2. order) : 0.1278919E-01 (-0.1376157E-03)
number of electron 674.0000009 magnetization 0.3991245
augmentation part 200.2290171 magnetization 0.3641552
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.315379 electrons x Angstroem
Tr[quadrupol] -14424.915433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002910 eV
added-field ion interaction -28.059040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10530E+00 rms(broyden)= 0.10530E+00
rms(prec ) = 0.10880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
7.5584 2.0228 2.0228 1.8798 1.6150 1.6150 1.4337 1.2566 1.2566 1.1877
1.1877 0.8477 0.8477 0.7421 0.7421 0.6520 0.6520 0.6905 0.6905 0.5710
0.5183 0.5183 0.0935 0.4476 0.3750 0.3750 0.3761 0.1366 0.3232 0.3232
0.1582 0.1727 0.1919 0.1919 0.2078 0.2078 0.3186 0.2874 0.2839 0.2839
0.2507 0.2507 0.2632 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.59034242
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403028.73604500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52990386
PAW double counting = 61380.39066718 -59758.80375379
entropy T*S EENTRO = -0.00113667
eigenvalues EBANDS = -2443.10104612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32618880 eV
energy without entropy = -416.32505213 energy(sigma->0) = -416.32580991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 175) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14079
total energy-change (2. order) : 0.1199379E-01 (-0.1438202E-03)
number of electron 674.0000009 magnetization 0.2363942
augmentation part 200.2240982 magnetization 0.2127711
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.342284 electrons x Angstroem
Tr[quadrupol] -14425.124355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003428 eV
added-field ion interaction -30.452728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93123E-01 rms(broyden)= 0.93123E-01
rms(prec ) = 0.96180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8263
7.3286 1.9068 1.9068 1.4431 1.2303 1.2303 1.3099 1.3099 1.2577 1.2577
1.2078 0.8238 0.8238 0.8346 0.7346 0.7346 0.6692 0.6194 0.6194 0.0888
0.4776 0.3881 0.3881 0.1527 0.3980 0.1723 0.3494 0.3494 0.1972 0.1972
0.2324 0.2324 0.3080 0.2855 0.2855 0.2480 0.2480 0.2551 0.2772 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.19613734
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403035.60265956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52556992
PAW double counting = 61378.91450842 -59757.32315190
entropy T*S EENTRO = -0.00117116
eigenvalues EBANDS = -2433.82830738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31419501 eV
energy without entropy = -416.31302385 energy(sigma->0) = -416.31380462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 176) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14887
total energy-change (2. order) : 0.1980311E-01 (-0.2926029E-03)
number of electron 674.0000009 magnetization 0.2084870
augmentation part 200.2183437 magnetization 0.2091964
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.372199 electrons x Angstroem
Tr[quadrupol] -14425.493573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004053 eV
added-field ion interaction -30.893191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61325E-01 rms(broyden)= 0.61323E-01
rms(prec ) = 0.64750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8268
7.3503 1.9044 1.9044 1.2983 1.2983 1.5220 1.3419 1.3419 1.4194 1.1786
1.1786 0.9292 0.8311 0.8311 0.7191 0.7191 0.6933 0.5902 0.5902 0.4802
0.4802 0.0883 0.3872 0.3872 0.3061 0.3061 0.3556 0.3374 0.1717 0.1717
0.1857 0.2078 0.2078 0.3115 0.2933 0.2474 0.2530 0.2771 0.2675 0.2675
0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.75504856
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403043.76139559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53266899
PAW double counting = 61374.59860119 -59752.99971893
entropy T*S EENTRO = -0.00120440
eigenvalues EBANDS = -2425.22327105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29439191 eV
energy without entropy = -416.29318750 energy(sigma->0) = -416.29399044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 177) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13155
total energy-change (2. order) :-0.5824907E-02 (-0.6655149E-04)
number of electron 674.0000009 magnetization 0.1662666
augmentation part 200.2144219 magnetization 0.1685119
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.389474 electrons x Angstroem
Tr[quadrupol] -14425.710277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004438 eV
added-field ion interaction -31.164993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55710E-01 rms(broyden)= 0.55709E-01
rms(prec ) = 0.58777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8339
7.3513 1.9406 1.9406 1.5452 1.5452 1.6072 1.3015 1.3015 1.4159 1.1442
1.1442 1.0420 0.8591 0.8591 0.7166 0.7166 0.7023 0.5655 0.5655 0.5815
0.0874 0.4935 0.3404 0.3404 0.3949 0.3949 0.3756 0.1644 0.1689 0.1925
0.1925 0.3374 0.3374 0.2299 0.2299 0.3024 0.2460 0.2597 0.2637 0.2637
0.2771 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.48286226
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403048.80168170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51719360
PAW double counting = 61372.93184280 -59751.33076003
entropy T*S EENTRO = -0.00122429
eigenvalues EBANDS = -2419.90332877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30021681 eV
energy without entropy = -416.29899253 energy(sigma->0) = -416.29980872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 178) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13780
total energy-change (2. order) :-0.1109719E-01 (-0.1108867E-03)
number of electron 674.0000009 magnetization 0.1270249
augmentation part 200.2084712 magnetization 0.1307295
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.416877 electrons x Angstroem
Tr[quadrupol] -14425.908317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005084 eV
added-field ion interaction -33.357723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45038E-01 rms(broyden)= 0.45037E-01
rms(prec ) = 0.47539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
7.4111 2.2310 2.0694 1.7448 1.4873 1.4873 1.4751 1.3174 1.3174 1.1829
1.1373 1.1373 0.8637 0.8637 0.7500 0.7245 0.7245 0.6313 0.5637 0.5637
0.5150 0.0873 0.3905 0.3905 0.3889 0.3889 0.3785 0.3785 0.1611 0.1722
0.3306 0.1915 0.1969 0.2083 0.3000 0.2611 0.2611 0.2830 0.2767 0.2454
0.2537 0.2537 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.28948553
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403055.34890134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49295806
PAW double counting = 61370.78127793 -59749.17586058
entropy T*S EENTRO = -0.00126605
eigenvalues EBANDS = -2411.15388686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31131400 eV
energy without entropy = -416.31004795 energy(sigma->0) = -416.31089199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 179) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13879
total energy-change (2. order) :-0.1016654E-01 (-0.1237167E-03)
number of electron 674.0000009 magnetization 0.1071488
augmentation part 200.2021879 magnetization 0.1124811
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.448408 electrons x Angstroem
Tr[quadrupol] -14425.721517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005882 eV
added-field ion interaction -43.908170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34783E-01 rms(broyden)= 0.34781E-01
rms(prec ) = 0.36830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8456
7.4329 2.4126 2.0598 1.7338 1.5758 1.5758 1.4952 1.2724 1.2724 1.3527
1.1345 1.1345 0.8794 0.8794 0.7546 0.7546 0.7454 0.6236 0.6236 0.5416
0.5416 0.4504 0.4504 0.0849 0.3993 0.3993 0.3570 0.3570 0.1687 0.1687
0.2685 0.2685 0.1911 0.1911 0.3299 0.2200 0.2200 0.3044 0.2458 0.2787
0.2787 0.2573 0.2573 0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.73824018
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403062.30568463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46843175
PAW double counting = 61368.96826577 -59747.35863137
entropy T*S EENTRO = -0.00138188
eigenvalues EBANDS = -2393.63559967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32148054 eV
energy without entropy = -416.32009866 energy(sigma->0) = -416.32101991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 180) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11464
total energy-change (2. order) :-0.1231780E-01 (-0.3096747E-04)
number of electron 674.0000009 magnetization 0.0739536
augmentation part 200.1997196 magnetization 0.0797800
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.461985 electrons x Angstroem
Tr[quadrupol] -14425.604535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006244 eV
added-field ion interaction -49.372749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28817E-01 rms(broyden)= 0.28817E-01
rms(prec ) = 0.30477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8586
6.7654 2.7887 2.1571 2.1571 1.7038 1.2652 1.2652 1.0992 1.0992 1.1796
1.1559 0.9727 0.7629 0.7629 0.7829 0.7829 0.6082 0.6082 0.5764 0.4977
0.0906 0.4416 0.3673 0.3673 0.3505 0.3336 0.3336 0.1672 0.2454 0.2454
0.1899 0.1899 0.3024 0.2056 0.2162 0.2809 0.2732 0.2558 0.2558 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.27329910
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403065.41183541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44994072
PAW double counting = 61367.56073028 -59745.95016480
entropy T*S EENTRO = -0.00138995
eigenvalues EBANDS = -2385.05925759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33379834 eV
energy without entropy = -416.33240839 energy(sigma->0) = -416.33333502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 181) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12880
total energy-change (2. order) :-0.1695279E-01 (-0.6111654E-04)
number of electron 674.0000009 magnetization 0.0566823
augmentation part 200.1954112 magnetization 0.0659294
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.482777 electrons x Angstroem
Tr[quadrupol] -14425.602387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006819 eV
added-field ion interaction -54.475744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23711E-01 rms(broyden)= 0.23710E-01
rms(prec ) = 0.24939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
7.0949 3.4295 2.0743 2.0743 1.7114 1.2777 1.2777 1.2043 1.1075 1.1075
1.0874 0.9509 0.7709 0.7709 0.7741 0.7741 0.6869 0.6869 0.0667 0.5474
0.5474 0.4126 0.4126 0.4331 0.1694 0.1787 0.1891 0.1996 0.3442 0.3442
0.3452 0.2128 0.2604 0.2604 0.3005 0.3005 0.2381 0.2847 0.2499 0.2555
0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.16973012
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403070.62184324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42554453
PAW double counting = 61364.46971734 -59742.85807278
entropy T*S EENTRO = -0.00125696
eigenvalues EBANDS = -2374.73944945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35075113 eV
energy without entropy = -416.34949417 energy(sigma->0) = -416.35033215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 182) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12455
total energy-change (2. order) :-0.1575098E-01 (-0.5888517E-04)
number of electron 674.0000009 magnetization 0.0502143
augmentation part 200.1995677 magnetization 0.0600539
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.498888 electrons x Angstroem
Tr[quadrupol] -14425.693755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007281 eV
added-field ion interaction -56.293650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18611E-01 rms(broyden)= 0.18596E-01
rms(prec ) = 0.21493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8585
7.1530 3.4770 2.0921 2.0921 1.5720 1.2716 1.2716 1.1207 1.1207 1.1931
1.1270 1.1270 0.7681 0.7681 0.7790 0.7790 0.6825 0.6825 0.5862 0.0438
0.5535 0.4205 0.4205 0.4408 0.1106 0.3480 0.3480 0.3508 0.1708 0.1789
0.1944 0.1944 0.2131 0.3104 0.2923 0.2888 0.2326 0.2392 0.2554 0.2554
0.2629 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.35136110
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403074.64815810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40100429
PAW double counting = 61362.65978859 -59741.04571222
entropy T*S EENTRO = 0.00100397
eigenvalues EBANDS = -2368.89066905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36650211 eV
energy without entropy = -416.36750608 energy(sigma->0) = -416.36683677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 183) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8558
total energy-change (2. order) :-0.2014717E-02 (-0.6620084E-05)
number of electron 674.0000009 magnetization 0.0545546
augmentation part 200.2059724 magnetization 0.0641972
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.504604 electrons x Angstroem
Tr[quadrupol] -14425.723680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007449 eV
added-field ion interaction -56.938583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22397E-01 rms(broyden)= 0.22379E-01
rms(prec ) = 0.26637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
7.5097 3.1416 2.1582 2.0971 1.6671 1.2587 1.2587 1.1943 1.1943 1.1100
1.1100 1.0724 0.1426 0.7493 0.7493 0.7733 0.7733 0.7712 0.6568 0.5634
0.5634 0.0513 0.4405 0.4405 0.4455 0.3657 0.3452 0.3452 0.1693 0.1790
0.1831 0.2236 0.2236 0.3120 0.2942 0.2942 0.2153 0.2153 0.2485 0.2517
0.2582 0.2582 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.70625985
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403076.00199523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39665762
PAW double counting = 61362.29707726 -59740.68256656
entropy T*S EENTRO = 0.00277442
eigenvalues EBANDS = -2366.89160350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36851683 eV
energy without entropy = -416.37129125 energy(sigma->0) = -416.36944163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 184) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7417
total energy-change (2. order) :-0.7407911E-02 (-0.3413033E-05)
number of electron 674.0000009 magnetization 0.0476834
augmentation part 200.2038987 magnetization 0.0530276
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.503285 electrons x Angstroem
Tr[quadrupol] -14425.701796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007410 eV
added-field ion interaction -56.789824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19696E-01 rms(broyden)= 0.19696E-01
rms(prec ) = 0.23457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
7.8020 3.3000 2.1652 2.1652 1.8064 1.2612 1.2612 1.1313 1.1313 1.1930
1.1930 0.2926 1.0730 0.7348 0.7348 0.7883 0.7883 0.7692 0.6916 0.5993
0.5287 0.5287 0.0567 0.4839 0.3686 0.3686 0.3933 0.3933 0.1696 0.1760
0.1760 0.1831 0.3397 0.2087 0.2134 0.3045 0.3045 0.3131 0.2398 0.2880
0.2546 0.2555 0.2674 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.85505797
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403075.48299301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38832491
PAW double counting = 61361.75563682 -59740.14055262
entropy T*S EENTRO = 0.00223565
eigenvalues EBANDS = -2367.55851377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37592474 eV
energy without entropy = -416.37816039 energy(sigma->0) = -416.37666995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 185) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8141
total energy-change (2. order) :-0.1001045E-01 (-0.6780219E-05)
number of electron 674.0000009 magnetization 0.0282766
augmentation part 200.2008948 magnetization 0.0291057
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.495856 electrons x Angstroem
Tr[quadrupol] -14426.897332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007193 eV
added-field ion interaction -32.280271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16684E-01 rms(broyden)= 0.16680E-01
rms(prec ) = 0.21341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8147
6.8622 2.1711 2.1711 1.6649 0.3066 1.1861 1.1861 1.2931 1.1269 1.1269
1.0825 1.0090 1.0090 0.7837 0.7837 0.7416 0.7416 0.7203 0.6251 0.5339
0.5339 0.0542 0.3748 0.3748 0.3989 0.3393 0.3393 0.1707 0.1753 0.1791
0.1942 0.2074 0.2163 0.3107 0.2437 0.2873 0.2708 0.2708 0.2568 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.36482829
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403075.09887819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37714565
PAW double counting = 61360.42640337 -59738.81065188
entropy T*S EENTRO = 0.00143063
eigenvalues EBANDS = -2392.45109237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38593519 eV
energy without entropy = -416.38736582 energy(sigma->0) = -416.38641207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 186) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7381
total energy-change (2. order) :-0.2015279E-02 (-0.5494544E-05)
number of electron 674.0000009 magnetization 0.0445457
augmentation part 200.2008355 magnetization 0.0463341
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.497053 electrons x Angstroem
Tr[quadrupol] -14427.498457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007228 eV
added-field ion interaction -20.493992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16488E-01 rms(broyden)= 0.16488E-01
rms(prec ) = 0.19534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
7.9945 2.1428 2.1428 1.7815 0.5087 1.2764 1.2764 1.1362 1.1362 1.1972
1.0758 1.0758 0.9127 0.8790 0.8790 0.8049 0.7235 0.7235 0.6230 0.0410
0.5629 0.5159 0.3910 0.3910 0.3977 0.3416 0.3307 0.3307 0.1711 0.1735
0.1808 0.1915 0.2017 0.2142 0.3019 0.2432 0.2873 0.2701 0.2701 0.2588
0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.15107276
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403075.05273950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37582767
PAW double counting = 61359.18968769 -59737.57468573
entropy T*S EENTRO = 0.00136373
eigenvalues EBANDS = -2404.28335640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38795047 eV
energy without entropy = -416.38931420 energy(sigma->0) = -416.38840505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 187) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) :-0.7199092E-02 (-0.2079094E-04)
number of electron 674.0000009 magnetization 0.0433980
augmentation part 200.1949557 magnetization 0.0435472
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.489800 electrons x Angstroem
Tr[quadrupol] -14426.472151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007019 eV
added-field ion interaction -37.731571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12588E-01 rms(broyden)= 0.12560E-01
rms(prec ) = 0.15192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8651
8.8388 2.2643 2.2643 1.6394 1.6101 0.5175 1.1581 1.1581 1.2477 1.0954
1.0954 1.0701 0.9739 0.9739 0.8453 0.7559 0.7559 0.7731 0.6151 0.6151
0.0262 0.5485 0.3899 0.3899 0.3984 0.3580 0.3367 0.3367 0.1701 0.1737
0.1808 0.1930 0.1930 0.2002 0.3129 0.2929 0.2432 0.2765 0.2709 0.2571
0.2571 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.91370263
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403071.77100768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37358727
PAW double counting = 61359.48112870 -59737.86745865
entropy T*S EENTRO = -0.00105438
eigenvalues EBANDS = -2390.32892676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39514956 eV
energy without entropy = -416.39409518 energy(sigma->0) = -416.39479810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 188) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8768
total energy-change (2. order) :-0.7433885E-02 (-0.9392613E-05)
number of electron 674.0000009 magnetization 0.0431333
augmentation part 200.1961290 magnetization 0.0417874
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.480955 electrons x Angstroem
Tr[quadrupol] -14427.143297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006767 eV
added-field ion interaction -22.700231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11747E-01 rms(broyden)= 0.11745E-01
rms(prec ) = 0.13625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8794
9.3680 2.3308 2.3308 1.6695 1.6695 0.5640 1.1920 1.1920 1.1187 1.1187
1.1766 1.1766 1.0468 0.8947 0.8423 0.8423 0.7672 0.6222 0.6222 0.6096
0.6096 0.0303 0.5499 0.3838 0.3838 0.3927 0.3741 0.3345 0.3345 0.1701
0.1758 0.1763 0.1932 0.1932 0.2021 0.3096 0.2881 0.2431 0.2522 0.2522
0.2743 0.2743 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.94529459
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403069.81757288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36792880
PAW double counting = 61359.37890685 -59737.76559934
entropy T*S EENTRO = -0.00137013
eigenvalues EBANDS = -2407.31505064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40258345 eV
energy without entropy = -416.40121331 energy(sigma->0) = -416.40212674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 189) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9853
total energy-change (2. order) :-0.4466001E-02 (-0.1661524E-04)
number of electron 674.0000009 magnetization 0.0441084
augmentation part 200.1988510 magnetization 0.0418443
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.470054 electrons x Angstroem
Tr[quadrupol] -14427.394062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006464 eV
added-field ion interaction -15.173376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14181E-01 rms(broyden)= 0.14181E-01
rms(prec ) = 0.16530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8714
9.4180 2.5009 2.1855 1.6789 1.6789 0.4191 1.0975 1.0975 1.1806 1.1806
1.1981 1.1981 1.0516 0.8689 0.8689 0.7349 0.7349 0.8148 0.7876 0.0302
0.6138 0.6138 0.5272 0.4760 0.3952 0.3610 0.3610 0.1680 0.1703 0.1795
0.1916 0.1956 0.2142 0.3358 0.3328 0.3138 0.3138 0.2994 0.2463 0.2515
0.2515 0.2772 0.2702 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.47245206
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403066.94464135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36691216
PAW double counting = 61359.59808112 -59737.98555252
entropy T*S EENTRO = -0.00141587
eigenvalues EBANDS = -2417.71776436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40704945 eV
energy without entropy = -416.40563358 energy(sigma->0) = -416.40657749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 190) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7558
total energy-change (2. order) :-0.9796518E-03 (-0.3873096E-05)
number of electron 674.0000009 magnetization 0.0502979
augmentation part 200.2001531 magnetization 0.0477082
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.465418 electrons x Angstroem
Tr[quadrupol] -14427.485433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006337 eV
added-field ion interaction -12.246445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15442E-01 rms(broyden)= 0.15441E-01
rms(prec ) = 0.18016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
8.2346 1.9787 1.9787 0.5857 1.3893 1.3893 1.1906 1.1906 1.2367 1.1988
1.1988 1.0764 0.9796 0.9049 0.9049 0.8039 0.6645 0.6645 0.0245 0.5323
0.4629 0.4629 0.3628 0.3628 0.3470 0.3199 0.3199 0.1775 0.1775 0.1735
0.1880 0.1960 0.1934 0.2862 0.2862 0.2791 0.2791 0.2610 0.2563 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.39951056
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403065.65585839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36779962
PAW double counting = 61359.69904865 -59738.08700717
entropy T*S EENTRO = -0.00140508
eigenvalues EBANDS = -2421.93499661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40802910 eV
energy without entropy = -416.40662402 energy(sigma->0) = -416.40756074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 191) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9443
total energy-change (2. order) :-0.1251807E-04 (-0.1429803E-04)
number of electron 674.0000009 magnetization 0.0506618
augmentation part 200.2027440 magnetization 0.0477733
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.456343 electrons x Angstroem
Tr[quadrupol] -14426.399111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006092 eV
added-field ion interaction -31.069495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17499E-01 rms(broyden)= 0.17498E-01
rms(prec ) = 0.20422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8346
8.3041 2.0009 2.0009 0.5471 1.4137 1.4137 1.2022 1.2022 1.2075 1.1945
1.1945 1.0984 0.9784 0.9079 0.9079 0.8194 0.6773 0.6773 0.0283 0.5078
0.5078 0.0948 0.4356 0.3763 0.3763 0.3632 0.3425 0.3425 0.1725 0.1725
0.1886 0.1886 0.1962 0.3050 0.2850 0.2782 0.2782 0.2687 0.2553 0.2553
0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.57670494
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403063.02758794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37234018
PAW double counting = 61360.25038504 -59738.63953842
entropy T*S EENTRO = -0.00138157
eigenvalues EBANDS = -2405.74384317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40804162 eV
energy without entropy = -416.40666005 energy(sigma->0) = -416.40758110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 192) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6864
total energy-change (2. order) :-0.5634437E-03 (-0.1835363E-05)
number of electron 674.0000009 magnetization 0.0494164
augmentation part 200.2035094 magnetization 0.0464275
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.455222 electrons x Angstroem
Tr[quadrupol] -14425.886167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006063 eV
added-field ion interaction -40.500740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18413E-01 rms(broyden)= 0.18413E-01
rms(prec ) = 0.21397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
8.3561 2.0618 2.0618 1.4074 1.4074 1.2496 1.2496 1.1941 1.1941 1.2148
1.1617 0.5588 0.5588 0.9666 0.8428 0.8428 0.8102 0.6757 0.6757 0.0283
0.5212 0.5212 0.3486 0.3486 0.3942 0.3631 0.3457 0.3457 0.1575 0.1722
0.1747 0.1918 0.1918 0.2173 0.3044 0.2985 0.2713 0.2713 0.2700 0.2569
0.2569 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.14548981
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403062.18727232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37292494
PAW double counting = 61360.32367290 -59738.71320379
entropy T*S EENTRO = -0.00137944
eigenvalues EBANDS = -2397.15371649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40860506 eV
energy without entropy = -416.40722562 energy(sigma->0) = -416.40814525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 193) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8343
total energy-change (2. order) : 0.1296868E-02 (-0.1080419E-04)
number of electron 674.0000009 magnetization 0.0438228
augmentation part 200.2009529 magnetization 0.0410708
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.463585 electrons x Angstroem
Tr[quadrupol] -14426.818451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006287 eV
added-field ion interaction -24.646749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16075E-01 rms(broyden)= 0.16075E-01
rms(prec ) = 0.18681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9066
7.9844 2.5225 2.5225 2.3930 2.1337 1.5921 1.4129 1.2770 1.2770 1.1790
1.1790 1.0470 1.0470 1.0022 0.8552 0.8121 0.7765 0.6955 0.0198 0.5734
0.5165 0.5165 0.0967 0.4331 0.4331 0.1723 0.1754 0.1736 0.1909 0.1941
0.3629 0.3531 0.3372 0.2295 0.2527 0.2565 0.2565 0.2715 0.2715 0.2925
0.2925 0.3046 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.99925660
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403064.96884814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37023763
PAW double counting = 61360.02545312 -59738.41387064
entropy T*S EENTRO = -0.00140300
eigenvalues EBANDS = -2410.22301309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40730820 eV
energy without entropy = -416.40590520 energy(sigma->0) = -416.40684053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 194) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13388
total energy-change (2. order) : 0.5430321E-03 (-0.1012920E-03)
number of electron 674.0000009 magnetization 0.0375301
augmentation part 200.1951602 magnetization 0.0354255
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.495700 electrons x Angstroem
Tr[quadrupol] -14427.463417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007189 eV
added-field ion interaction -18.959210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15030E-01 rms(broyden)= 0.15028E-01
rms(prec ) = 0.18821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8968
8.3173 2.5581 2.0765 2.0765 2.0741 1.7947 1.4082 1.2872 1.2872 1.2195
1.1262 1.0213 1.0213 0.9608 0.9247 0.9247 0.8020 0.6799 0.0097 0.5767
0.5767 0.4927 0.4927 0.4622 0.3861 0.3861 0.3647 0.1560 0.1868 0.1868
0.1727 0.1727 0.1906 0.3228 0.3228 0.3078 0.3078 0.2337 0.2946 0.2729
0.2482 0.2648 0.2552 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.68589361
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403072.48095808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36057939
PAW double counting = 61359.09342281 -59737.47932906
entropy T*S EENTRO = -0.00071321
eigenvalues EBANDS = -2408.39053993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40676516 eV
energy without entropy = -416.40605195 energy(sigma->0) = -416.40652743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 195) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13082
total energy-change (2. order) : 0.4382893E-03 (-0.8765638E-04)
number of electron 674.0000009 magnetization 0.0396389
augmentation part 200.1638019 magnetization 0.0352708
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.524504 electrons x Angstroem
Tr[quadrupol] -14427.897989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008048 eV
added-field ion interaction -16.931015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23230E-01 rms(broyden)= 0.23110E-01
rms(prec ) = 0.31046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
7.7696 2.9932 2.9932 2.0464 1.6888 1.5100 1.5100 1.2642 1.2642 1.1614
1.0240 1.0240 0.9696 0.8665 0.6812 0.6812 0.4523 0.4523 0.5207 0.5207
0.0276 0.0454 0.4107 0.3656 0.1727 0.1727 0.1834 0.1834 0.1961 0.3388
0.3178 0.3178 0.2376 0.2376 0.2522 0.2522 0.3124 0.2705 0.2838 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.71322878
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403079.32148447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35059235
PAW double counting = 61358.16963439 -59736.55308681
entropy T*S EENTRO = 0.00011635
eigenvalues EBANDS = -2403.57020678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40632687 eV
energy without entropy = -416.40644323 energy(sigma->0) = -416.40636566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 196) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9462
total energy-change (2. order) :-0.5735468E-03 (-0.2162202E-04)
number of electron 674.0000009 magnetization 0.0361278
augmentation part 200.2059140 magnetization 0.0335763
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.508518 electrons x Angstroem
Tr[quadrupol] -14427.832031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007565 eV
added-field ion interaction -14.897750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22869E-01 rms(broyden)= 0.22646E-01
rms(prec ) = 0.26502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8941
8.2117 2.6853 2.6853 2.0789 1.6692 1.6058 1.6058 1.2422 1.2422 1.1704
1.0197 1.0197 0.9741 0.8696 0.6945 0.6762 0.4925 0.4925 0.0308 0.0308
0.5365 0.4982 0.4169 0.1719 0.1726 0.1885 0.1885 0.1871 0.3662 0.3294
0.3273 0.3273 0.3042 0.3042 0.3023 0.2418 0.2418 0.2855 0.2528 0.2528
0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.74697762
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403075.74768993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35458340
PAW double counting = 61359.03498777 -59737.41891398
entropy T*S EENTRO = 0.00272749
eigenvalues EBANDS = -2409.18445210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40690042 eV
energy without entropy = -416.40962791 energy(sigma->0) = -416.40780958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 197) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) :-0.4718978E-03 (-0.2989287E-04)
number of electron 674.0000009 magnetization 0.0359299
augmentation part 200.1336204 magnetization 0.0297641
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.526462 electrons x Angstroem
Tr[quadrupol] -14428.010690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008109 eV
added-field ion interaction -15.423460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50840E-01 rms(broyden)= 0.50507E-01
rms(prec ) = 0.61892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9256
9.0460 3.1787 3.1787 1.7751 1.7751 1.5603 1.5603 1.3085 1.2630 1.2630
1.0629 0.9791 0.9791 0.8889 0.7107 0.6272 0.6029 0.6029 0.5414 0.0302
0.0302 0.3713 0.3713 0.3912 0.3912 0.3765 0.1687 0.1722 0.1823 0.1883
0.1883 0.3317 0.3070 0.3070 0.3188 0.3011 0.2869 0.2444 0.2444 0.2519
0.2519 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.22072382
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403080.00429660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34851092
PAW double counting = 61358.49384035 -59736.87595871
entropy T*S EENTRO = -0.00182480
eigenvalues EBANDS = -2404.39324662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40737232 eV
energy without entropy = -416.40554752 energy(sigma->0) = -416.40676405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 198) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.1314313E-02 (-0.3711113E-04)
number of electron 674.0000009 magnetization 0.0322386
augmentation part 200.2037720 magnetization 0.0300901
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.507700 electrons x Angstroem
Tr[quadrupol] -14427.820205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007541 eV
added-field ion interaction -14.873783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20585E-01 rms(broyden)= 0.19955E-01
rms(prec ) = 0.23297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9507
9.6341 3.3462 3.3462 1.9275 1.9275 1.5629 1.5629 1.4790 1.1912 1.1912
1.1638 1.0611 1.0611 0.9190 0.8746 0.6900 0.6689 0.0314 0.0314 0.5489
0.5321 0.2662 0.2662 0.4183 0.4183 0.3199 0.3199 0.3734 0.1694 0.1722
0.1826 0.1923 0.1923 0.3299 0.3208 0.3208 0.3047 0.2855 0.2557 0.2557
0.2648 0.2495 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.77096884
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403075.37693377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35192308
PAW double counting = 61359.42383417 -59737.80669635
entropy T*S EENTRO = 0.00221952
eigenvalues EBANDS = -2409.57888145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40868663 eV
energy without entropy = -416.41090616 energy(sigma->0) = -416.40942647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 199) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7446
total energy-change (2. order) :-0.2249554E-03 (-0.7766548E-05)
number of electron 674.0000009 magnetization 0.0302389
augmentation part 200.2087765 magnetization 0.0274301
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.513621 electrons x Angstroem
Tr[quadrupol] -14427.807396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007718 eV
added-field ion interaction -16.579720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24963E-01 rms(broyden)= 0.24910E-01
rms(prec ) = 0.29291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
9.7247 3.4976 3.4976 2.4213 1.7415 1.5524 1.5524 1.5120 1.2251 1.1448
1.1448 1.0777 1.0777 0.9345 0.9345 0.6842 0.6842 0.0247 0.0247 0.3314
0.3314 0.5868 0.5229 0.4819 0.4819 0.1689 0.1718 0.1754 0.1896 0.1896
0.3674 0.3674 0.3690 0.2440 0.2440 0.2508 0.2508 0.2658 0.2691 0.3023
0.3023 0.3199 0.3123 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.06485495
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403076.86104772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34956851
PAW double counting = 61359.30094126 -59737.68319075
entropy T*S EENTRO = 0.00365159
eigenvalues EBANDS = -2406.38856874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40891159 eV
energy without entropy = -416.41256318 energy(sigma->0) = -416.41012878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 200) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7742
total energy-change (2. order) : 0.9614108E-03 (-0.6059136E-05)
number of electron 674.0000009 magnetization 0.0302389
augmentation part 200.2087765 magnetization 0.0274301
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.520602 electrons x Angstroem
Tr[quadrupol] -14427.878772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007929 eV
added-field ion interaction -16.805056 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.83930792
Ewald energy TEWEN = 353051.85424600
-Hartree energ DENC = -403078.58763537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34779968
PAW double counting = 61359.07025413 -59737.45194930
entropy T*S EENTRO = 0.00233372
eigenvalues EBANDS = -2404.43294027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40795018 eV
energy without entropy = -416.41028390 energy(sigma->0) = -416.40872808
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.6474 2 -73.6377 3 -73.6420 4 -73.6459 5 -73.6493
6 -73.6483 7 -73.6473 8 -73.6527 9 -73.6526 10 -73.6368
11 -73.6464 12 -73.6345 13 -73.6491 14 -73.6396 15 -73.6531
16 -73.6440 17 -74.1593 18 -74.1722 19 -74.1603 20 -74.1604
21 -74.1550 22 -74.1723 23 -74.1610 24 -74.1815 25 -74.1660
26 -74.1592 27 -74.1624 28 -74.1585 29 -74.1681 30 -74.1648
31 -74.1641 32 -74.1748 33 -74.1986 34 -74.1598 35 -74.1875
36 -74.1679 37 -74.1526 38 -74.1511 39 -74.1586 40 -74.1597
41 -74.1672 42 -74.1604 43 -74.1659 44 -74.1635 45 -74.1504
46 -74.1617 47 -74.1817 48 -74.1510 49 -73.7069 50 -73.6172
51 -73.6737 52 -73.6365 53 -73.6876 54 -73.6275 55 -73.6618
56 -73.6505 57 -73.6415 58 -73.6479 59 -73.6432 60 -73.6456
61 -73.6632 62 -73.6747 63 -73.6394 64 -73.6508 65 -40.3817
66 -39.7470 67 -39.3655 68 -39.8143 69 -76.1536 70 -76.0443
71 -77.3473 72 -77.3704 73 -95.4055
E-fermi : 0.0040 XC(G=0): -5.0999 alpha+bet : -5.4087
Fermi energy: 0.0040393904
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5065 1.00000
2 -21.5270 1.00000
3 -20.8681 1.00000
4 -20.5180 1.00000
5 -11.4597 1.00000
6 -9.6059 1.00000
7 -9.4782 1.00000
8 -8.3949 1.00000
9 -8.2315 1.00000
10 -7.7603 1.00000
11 -7.7587 1.00000
12 -7.7577 1.00000
13 -7.7538 1.00000
14 -7.7513 1.00000
15 -7.7488 1.00000
16 -7.4713 1.00000
17 -7.2106 1.00000
18 -7.1190 1.00000
19 -7.0716 1.00000
20 -6.9329 1.00000
21 -6.8264 1.00000
22 -6.8257 1.00000
23 -6.8237 1.00000
24 -6.6844 1.00000
25 -6.6829 1.00000
26 -6.6822 1.00000
27 -6.6760 1.00000
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29 -6.6633 1.00000
30 -6.6614 1.00000
31 -6.6597 1.00000
32 -6.6593 1.00000
33 -6.2237 1.00000
34 -6.2216 1.00000
35 -6.2199 1.00000
36 -5.9305 1.00000
37 -5.9292 1.00000
38 -5.9242 1.00000
39 -5.9214 1.00000
40 -5.9182 1.00000
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61 -5.5746 1.00000
62 -5.5586 1.00000
63 -5.5566 1.00000
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65 -5.5499 1.00000
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70 -5.4275 1.00000
71 -5.4239 1.00000
72 -5.2686 1.00000
73 -5.0940 1.00000
74 -5.0848 1.00000
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96 -4.4904 1.00000
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105 -4.4115 1.00000
106 -4.4087 1.00000
107 -4.4070 1.00000
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116 -4.2743 1.00000
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229 -2.2144 1.00000
230 -2.2104 1.00000
231 -2.1653 1.00000
232 -2.1616 1.00000
233 -2.1555 1.00000
234 -2.1046 1.00000
235 -2.0929 1.00000
236 -2.0638 1.00000
237 -2.0206 1.00000
238 -2.0170 1.00000
239 -2.0158 1.00000
240 -2.0095 1.00000
241 -2.0069 1.00000
242 -2.0019 1.00000
243 -1.9358 1.00000
244 -1.9282 1.00000
245 -1.9258 1.00000
246 -1.9202 1.00000
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251 -1.6270 1.00000
252 -1.6237 1.00000
253 -1.6224 1.00000
254 -1.6164 1.00000
255 -1.5811 1.00000
256 -1.5692 1.00000
257 -1.5515 1.00000
258 -1.5471 1.00000
259 -1.5425 1.00000
260 -1.5390 1.00000
261 -1.5377 1.00000
262 -1.5329 1.00000
263 -1.5120 1.00000
264 -1.5095 1.00000
265 -1.5069 1.00000
266 -1.5044 1.00000
267 -1.4984 1.00000
268 -1.4921 1.00000
269 -1.3417 1.00000
270 -1.3350 1.00000
271 -1.3308 1.00000
272 -1.3247 1.00000
273 -1.3218 1.00000
274 -1.3191 1.00000
275 -1.2889 1.00000
276 -1.2684 1.00000
277 -1.2649 1.00000
278 -1.2637 1.00000
279 -1.2471 1.00000
280 -1.2240 1.00000
281 -1.2163 1.00000
282 -1.2134 1.00000
283 -1.2095 1.00000
284 -1.2068 1.00000
285 -1.1841 1.00000
286 -1.1757 1.00000
287 -1.1069 1.00000
288 -1.0783 1.00000
289 -1.0615 1.00000
290 -1.0548 1.00000
291 -1.0535 1.00000
292 -1.0436 1.00000
293 -1.0417 1.00000
294 -1.0328 1.00000
295 -0.9405 1.00000
296 -0.9390 1.00000
297 -0.9363 1.00000
298 -0.7647 1.00000
299 -0.7565 1.00000
300 -0.7201 1.00000
301 -0.5376 1.00000
302 -0.5350 1.00000
303 -0.5307 1.00000
304 -0.5286 1.00000
305 -0.5252 1.00000
306 -0.5244 1.00000
307 -0.4652 1.00000
308 -0.4617 1.00000
309 -0.3852 1.00000
310 -0.3438 1.00000
311 -0.3321 1.00000
312 -0.3281 1.00000
313 -0.3258 1.00000
314 -0.2946 1.00000
315 -0.2870 1.00000
316 -0.2159 1.00000
317 -0.1908 1.00000
318 -0.1856 1.00000
319 -0.1278 1.00061
320 -0.1270 1.00066
321 -0.1252 1.00079
322 -0.0198 0.85688
323 -0.0118 0.75396
324 0.0339 0.08147
325 0.0344 0.07659
326 0.0370 0.05534
327 0.0415 0.02384
328 0.0429 0.01585
329 0.0452 0.00444
330 0.0469 -0.00343
331 0.0512 -0.01811
332 0.0521 -0.02058
333 0.0532 -0.02319
334 0.0600 -0.03352
335 0.0613 -0.03440
336 0.0720 -0.03315
337 0.1049 -0.00754
338 0.1053 -0.00738
339 0.1075 -0.00635
340 0.2465 -0.00000
341 0.2631 -0.00000
342 0.2660 -0.00000
343 0.2755 -0.00000
344 0.2823 -0.00000
345 0.2844 -0.00000
346 0.2864 -0.00000
347 0.3015 -0.00000
348 0.3025 -0.00000
349 0.3069 -0.00000
350 0.3077 -0.00000
351 0.3103 -0.00000
352 0.3129 -0.00000
353 0.3461 -0.00000
354 0.3862 -0.00000
355 0.5904 -0.00000
356 0.5915 -0.00000
357 0.5917 -0.00000
358 0.6178 -0.00000
359 0.6182 -0.00000
360 0.6191 -0.00000
361 0.6858 -0.00000
362 0.9476 -0.00000
363 0.9610 -0.00000
364 0.9847 -0.00000
365 2.0710 0.00000
366 2.0724 0.00000
367 2.0729 0.00000
368 2.0746 0.00000
369 2.0750 0.00000
370 2.0767 0.00000
371 2.3287 0.00000
372 2.3581 0.00000
373 2.3731 0.00000
374 2.3758 0.00000
375 2.3907 0.00000
376 2.3939 0.00000
377 2.4192 0.00000
378 2.4398 0.00000
379 2.5182 0.00000
380 2.5992 0.00000
381 2.6095 0.00000
382 2.6113 0.00000
383 2.6119 0.00000
384 2.6331 0.00000
385 2.6564 0.00000
386 2.7379 0.00000
387 2.7466 0.00000
388 2.7502 0.00000
389 3.0811 0.00000
390 3.0877 0.00000
391 3.0952 0.00000
392 3.3673 0.00000
393 3.6824 0.00000
394 3.7090 0.00000
395 3.7222 0.00000
396 3.7294 0.00000
397 3.7521 0.00000
398 3.7867 0.00000
399 4.4620 0.00000
400 4.5917 0.00000
401 4.6245 0.00000
402 4.6627 0.00000
403 4.6734 0.00000
404 4.7108 0.00000
405 4.7992 0.00000
406 5.1332 0.00000
407 5.3280 0.00000
408 5.4644 0.00000
409 5.5282 0.00000
410 5.5598 0.00000
411 5.5749 0.00000
412 5.5889 0.00000
413 5.6136 0.00000
414 5.6363 0.00000
415 5.6842 0.00000
416 5.7985 0.00000
417 5.9344 0.00000
418 5.9930 0.00000
419 6.0347 0.00000
420 6.0383 0.00000
421 6.1098 0.00000
422 6.1271 0.00000
423 6.1488 0.00000
424 6.1634 0.00000
425 6.2246 0.00000
426 6.2775 0.00000
427 6.4744 0.00000
428 6.5080 0.00000
429 6.5683 0.00000
430 6.5904 0.00000
431 6.6093 0.00000
432 6.6282 0.00000
433 6.6408 0.00000
434 6.6828 0.00000
435 6.7379 0.00000
436 6.8502 0.00000
437 7.1672 0.00000
438 7.2192 0.00000
439 7.2929 0.00000
440 7.3468 0.00000
441 7.3723 0.00000
442 7.3805 0.00000
443 7.3914 0.00000
444 8.5202 0.00000
445 8.7390 0.00000
446 8.9011 0.00000
447 12.3089 0.00000
448 12.6607 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5064 1.00000
2 -21.5270 1.00000
3 -20.8678 1.00000
4 -20.5180 1.00000
5 -11.4597 1.00000
6 -9.4964 1.00000
7 -9.3443 1.00000
8 -8.6714 1.00000
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10 -8.0614 1.00000
11 -8.0594 1.00000
12 -7.9933 1.00000
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14 -7.3490 1.00000
15 -7.2096 1.00000
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27 -6.5994 1.00000
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29 -6.4968 1.00000
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35 -6.2955 1.00000
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40 -6.0988 1.00000
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spin component 2
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70101
E6 (eV) : -19.9343
E8 (eV) : -17.7667
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388656.37436387889.25821************ -532.04187 -172.51416 57.55008
Hartree399032.71073398422.72031************ -328.74624 -139.00850 73.57640
E(xc) -2990.49927 -2991.09679 -3009.65664 -0.85589 -0.14979 -0.05775
Local ************************805642.36844 839.05641 309.20107 -136.01348
n-local 305.81816 305.73610 242.01384 0.23053 -0.00623 -0.25484
augment 3335.78950 3335.49843 3452.42104 0.78396 -0.20868 0.02217
Kinetic 9849.61958 9841.61261 10192.70918 22.21629 -0.70283 5.82813
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67423 -39.61555 -26.67876 0.02530 0.01982 -0.01647
-------------------------------------------------------------------------------------
Total -69.47789 -65.71068 5.21966 0.66847 -3.36929 0.63423
in kB -35.99351 -34.04188 2.70408 0.34631 -1.74548 0.32857
external pressure = -22.44 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.657E+01 -.156E+02 -.755E+03 0.655E+01 0.158E+02 0.755E+03 0.170E-01 -.122E+00 0.505E+00 -.109E-02 -.105E-01 -.560E-01
-.162E+01 -.131E+01 -.789E+03 0.162E+01 0.131E+01 0.789E+03 0.112E-01 0.688E-03 0.356E+00 -.856E-02 -.251E-02 -.583E-01
0.398E+01 -.187E+02 -.769E+03 -.399E+01 0.186E+02 0.769E+03 0.126E-01 0.266E-01 0.302E+00 -.320E-02 -.411E-02 -.577E-01
-.321E+01 0.666E+01 -.785E+03 0.323E+01 -.666E+01 0.785E+03 -.167E-01 0.653E-02 0.376E+00 -.457E-02 0.294E-02 -.527E-01
0.167E+02 0.588E+02 -.241E+04 -.171E+02 -.595E+02 0.241E+04 0.351E+00 0.733E+00 0.223E+01 0.183E-01 0.290E-02 0.175E+00
0.252E+02 0.602E+02 -.261E+04 -.252E+02 -.604E+02 0.261E+04 0.246E-01 0.240E+00 0.903E+00 0.224E-01 0.138E-01 0.145E+00
0.676E+02 0.547E+02 -.251E+04 -.682E+02 -.555E+02 0.251E+04 0.556E+00 0.778E+00 0.226E+01 0.219E-01 0.768E-02 0.140E+00
-.126E+02 0.677E+02 -.258E+04 0.126E+02 -.678E+02 0.258E+04 -.328E-01 0.103E+00 0.801E+00 -.299E-02 0.233E-01 0.155E+00
0.217E+02 -.815E+02 -.246E+04 -.214E+02 0.823E+02 0.246E+04 -.299E+00 -.790E+00 0.190E+01 0.137E-01 -.151E-01 0.142E+00
0.103E+02 -.233E+02 -.263E+04 -.103E+02 0.234E+02 0.263E+04 0.631E-01 -.475E-01 0.820E+00 -.483E-02 0.398E-02 0.128E+00
0.499E+02 -.297E+02 -.257E+04 -.503E+02 0.299E+02 0.257E+04 0.352E+00 -.231E+00 0.114E+01 0.357E-02 0.192E-02 0.122E+00
0.792E+01 0.756E+01 -.264E+04 -.794E+01 -.755E+01 0.264E+04 0.178E-01 -.816E-02 0.912E+00 0.421E-02 0.727E-02 0.128E+00
0.125E+02 0.194E+02 -.264E+04 -.125E+02 -.196E+02 0.264E+04 0.498E-01 0.121E+00 0.910E+00 0.246E-02 0.243E-02 0.128E+00
0.369E+00 0.118E+02 -.262E+04 -.426E+00 -.118E+02 0.262E+04 0.736E-01 0.209E-01 0.942E+00 -.148E-01 0.570E-02 0.132E+00
-.258E+02 0.202E+02 -.263E+04 0.258E+02 -.203E+02 0.263E+04 0.141E-01 0.632E-01 0.873E+00 -.220E-01 0.104E-01 0.136E+00
-.799E+02 0.228E+02 -.251E+04 0.804E+02 -.230E+02 0.251E+04 -.383E+00 0.187E+00 0.834E+00 -.259E-01 0.661E-03 0.164E+00
-.114E+02 -.201E+02 -.264E+04 0.115E+02 0.202E+02 0.264E+04 -.469E-01 -.578E-01 0.882E+00 0.408E-02 -.114E-01 0.128E+00
-.429E+02 -.863E+02 -.247E+04 0.433E+02 0.868E+02 0.247E+04 -.335E+00 -.296E+00 0.165E+00 -.471E-02 -.273E-01 0.150E+00
-.646E+01 -.482E+02 -.262E+04 0.650E+01 0.483E+02 0.262E+04 -.380E-01 -.108E+00 0.854E+00 -.349E-02 -.151E-01 0.130E+00
-.337E+02 -.299E+02 -.262E+04 0.338E+02 0.299E+02 0.261E+04 -.297E-01 -.381E-01 0.883E+00 -.133E-01 -.910E-02 0.133E+00
-.509E+02 0.774E+02 -.279E+03 0.570E+02 -.869E+02 0.279E+03 -.469E+01 0.818E+01 -.623E+00 -.114E-02 -.114E-02 0.530E-01
-.455E+02 -.678E+02 -.266E+03 0.493E+02 0.735E+02 0.262E+03 -.330E+01 -.550E+01 0.445E+01 -.222E-02 -.800E-02 0.368E-01
-.389E+02 0.273E+02 -.309E+03 0.460E+02 -.301E+02 0.311E+03 -.719E+01 0.295E+01 -.199E+01 0.143E-01 -.393E-02 0.387E-01
0.167E+02 -.938E+02 -.323E+03 -.168E+02 0.101E+03 0.325E+03 -.490E-01 -.788E+01 -.180E+01 0.804E-02 -.521E-02 0.267E-01
-.163E+02 -.708E+02 -.173E+04 -.185E+02 0.812E+02 0.175E+04 0.324E+02 -.842E+01 -.218E+02 0.374E-02 -.470E-01 0.286E+00
0.169E+03 0.275E+01 -.182E+04 -.204E+03 -.271E+02 0.181E+04 0.345E+02 0.244E+02 0.147E+02 0.587E-01 -.179E-01 0.177E+00
-.252E+03 0.172E+03 -.157E+04 0.284E+03 -.191E+03 0.155E+04 -.340E+02 0.183E+02 0.227E+02 -.153E+00 0.945E-01 0.212E+00
0.212E+03 -.111E+03 -.160E+04 -.250E+03 0.133E+03 0.159E+04 0.394E+02 -.230E+02 0.970E+01 0.186E+00 -.105E+00 0.131E+00
-.516E+02 0.481E+02 -.170E+04 0.531E+02 -.485E+02 0.171E+04 -.123E+01 0.322E+00 -.117E+02 -.526E-02 0.636E-02 0.156E-01
-----------------------------------------------------------------------------------------------
-.562E+02 -.984E+01 -.126E+02 0.568E-13 0.277E-12 -.136E-10 0.561E+02 0.993E+01 0.140E+02 0.108E+00 -.853E-01 -.141E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00266 6.36665 0.01921 0.003138 -0.002386 -0.005650
9.61908 8.76665 0.01476 0.000754 -0.002160 0.003582
8.23314 6.36707 0.01805 -0.001634 -0.001560 -0.017995
6.84498 8.76750 0.02380 -0.000661 -0.002361 -0.009721
12.38789 3.96478 0.02046 0.005959 -0.002493 -0.006351
11.00460 1.56258 0.02950 0.001302 -0.002856 -0.001137
9.61876 3.96455 0.02136 -0.000103 -0.003445 -0.014115
2.69016 1.56586 0.02246 -0.000226 0.002044 0.005167
15.16018 8.76665 0.02812 0.003504 -0.002439 -0.004704
13.77216 6.36770 0.01572 0.002975 -0.001792 -0.004011
12.38785 8.76567 0.02134 0.003371 -0.002802 0.003911
5.45899 6.36689 0.01439 0.001495 -0.002417 -0.008197
8.23139 1.56200 0.02572 0.001107 -0.000831 -0.002932
6.84726 3.96343 0.01842 -0.002147 -0.000169 -0.012491
5.46036 1.56350 0.02679 0.001281 -0.002502 -0.002501
4.07378 3.96378 0.01779 0.001454 0.001683 -0.010435
12.38874 7.16177 2.31757 0.003555 -0.002982 -0.007184
11.00567 4.75864 2.31550 0.003044 0.000203 -0.022720
9.62002 7.16483 2.31284 0.001415 -0.003167 -0.014202
13.77517 4.76101 2.30850 0.005449 0.000861 -0.001814
11.00490 9.56117 2.32252 0.002035 0.002664 -0.005953
4.08098 2.36392 2.32424 0.001088 0.005117 -0.006192
8.23636 9.56724 2.31315 -0.002454 0.001801 -0.011619
12.39574 2.35968 2.32244 -0.000002 0.010389 0.002298
8.23371 4.76041 2.30841 -0.002880 -0.000309 -0.018987
6.84473 7.16251 2.30920 0.004013 -0.002246 -0.011714
5.46034 4.75954 2.30594 0.003527 0.006281 -0.013562
15.16038 7.16013 2.31372 0.000557 -0.000452 -0.008698
9.62006 2.35667 2.31955 -0.003864 0.007530 -0.007034
13.77390 9.56143 2.32521 0.004145 -0.000431 -0.006824
6.84684 2.36027 2.32167 0.005791 0.006370 -0.011721
16.54823 9.55811 2.33076 0.001022 0.003980 -0.012068
5.46415 3.15611 4.57833 0.017188 0.010249 0.015088
4.07048 5.55493 4.55306 0.000713 0.006235 0.000813
2.68892 3.15495 4.57868 0.008882 0.005563 0.008219
12.38600 5.55240 4.56935 0.005518 0.002347 -0.011139
6.84624 0.75712 4.58672 0.003907 0.003950 -0.004463
11.00349 7.95905 4.58042 0.002783 0.007225 -0.014105
4.07509 0.76085 4.58322 0.001038 0.000176 -0.007960
13.77550 7.96379 4.57528 0.001975 0.000414 -0.005029
9.62534 5.55542 4.56109 -0.002700 0.003641 -0.023174
8.24152 3.15235 4.56647 -0.021329 0.004720 -0.013432
6.84955 5.55895 4.54865 0.001347 -0.005158 -0.021075
11.01030 3.14587 4.57482 0.002114 0.008023 -0.019817
8.23203 7.97687 4.55718 0.001842 0.006903 -0.024157
1.30349 0.75829 4.58600 0.001089 0.005218 -0.012514
5.46073 7.95822 4.58078 0.003619 0.007224 -0.026974
9.62040 0.75462 4.58847 -0.004704 0.009566 -0.009046
6.84680 3.94690 6.83679 -0.033050 0.004602 -0.033957
5.45600 1.54487 6.88813 0.008954 0.009719 -0.010236
4.05323 3.95124 6.85290 0.017900 0.009470 -0.007260
8.23329 1.54972 6.88498 0.003576 0.004081 -0.022668
5.45988 6.36153 6.83132 -0.004268 0.029202 -0.044347
15.15656 8.75685 6.89028 0.003453 0.004397 -0.011460
13.75797 6.36328 6.84338 0.002633 0.006097 0.000395
12.38687 8.75711 6.88699 0.002744 0.012115 -0.010578
2.68231 1.54883 6.88796 0.009396 0.006715 -0.014974
12.38244 3.95265 6.87857 0.003055 0.008157 -0.015793
11.00202 1.55044 6.89218 -0.000864 0.008553 -0.024031
9.63397 3.95046 6.85525 0.057555 -0.005015 -0.135894
9.61926 8.76189 6.88095 -0.004070 -0.007020 -0.018710
8.25105 6.38179 6.81289 0.028290 0.102598 -0.170113
6.84868 8.76123 6.88331 0.002820 -0.005626 -0.020066
11.00531 6.35811 6.87846 -0.010678 -0.003336 -0.028344
8.19971 3.93341 9.35344 1.436242 -1.376134 -0.349305
8.14092 5.39888 8.73650 0.464240 0.150235 -0.386894
5.56167 4.84809 9.53333 -0.102968 0.172975 -0.030393
4.70130 6.14188 9.50760 -0.094179 -0.178996 -0.021500
7.71218 4.73623 9.31320 -2.357586 1.951990 -0.802160
4.66946 5.18799 9.28375 0.158636 0.076505 0.167138
8.72151 3.50371 10.96297 -1.579330 0.178621 1.800632
6.41399 4.80213 11.45028 1.610631 -1.172882 0.351926
7.66040 4.09676 11.84466 0.305579 -0.072444 0.252931
-----------------------------------------------------------------------------------
total drift: -0.001479 0.002164 -0.009052
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.1089581214 eV
energy without entropy= -454.1112918464 energy(sigma->0) = -454.10973603
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.791
9 0.375 0.214 7.201 7.791
10 0.375 0.213 7.202 7.790
11 0.375 0.214 7.201 7.790
12 0.374 0.213 7.203 7.790
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.197 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.198 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.192 7.834
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.195 7.836
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.199 7.836
38 0.365 0.271 7.199 7.835
39 0.365 0.273 7.199 7.837
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.199 7.839
42 0.366 0.274 7.199 7.838
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.195 7.835
48 0.365 0.273 7.199 7.837
49 0.365 0.217 7.214 7.795
50 0.374 0.213 7.207 7.795
51 0.365 0.212 7.210 7.787
52 0.375 0.214 7.205 7.795
53 0.368 0.216 7.214 7.798
54 0.375 0.214 7.206 7.794
55 0.376 0.215 7.209 7.801
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.215 7.204 7.795
59 0.375 0.215 7.203 7.793
60 0.376 0.216 7.215 7.808
61 0.376 0.216 7.202 7.794
62 0.384 0.225 7.224 7.834
63 0.375 0.215 7.205 7.794
64 0.376 0.216 7.204 7.795
65 1.222 0.759 0.413 2.394
66 1.188 0.704 0.360 2.252
67 1.152 0.640 0.346 2.138
68 1.173 0.622 0.348 2.143
69 0.148 0.648 0.000 0.796
70 0.148 0.638 0.000 0.786
71 0.156 0.616 0.000 0.773
72 0.157 0.616 0.000 0.772
73 0.528 0.677 0.097 1.302
--------------------------------------------------
tot 29.56 21.54 462.45 513.55
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000
3 -0.000 -0.000 0.000 0.000
4 -0.000 -0.000 0.000 0.000
5 -0.000 -0.000 0.000 0.000
6 -0.000 -0.000 0.000 0.000
7 -0.000 -0.000 0.000 0.000
8 -0.000 -0.000 0.000 0.000
9 -0.000 -0.000 0.000 0.000
10 -0.000 -0.000 0.000 0.000
11 -0.000 -0.000 0.000 0.000
12 -0.000 -0.000 0.000 0.000
13 -0.000 -0.000 0.000 0.000
14 -0.000 -0.000 0.000 0.000
15 -0.000 -0.000 0.000 0.000
16 -0.000 -0.000 0.000 0.000
17 -0.000 -0.000 0.000 0.000
18 -0.000 0.000 0.000 0.000
19 -0.000 -0.000 0.000 0.000
20 0.000 0.000 0.000 0.000
21 -0.000 -0.000 0.000 0.000
22 -0.000 0.000 0.000 0.000
23 -0.000 -0.000 0.000 0.000
24 -0.000 0.000 0.000 0.000
25 -0.000 0.000 0.000 0.000
26 -0.000 -0.000 0.000 0.000
27 -0.000 0.000 0.000 0.000
28 -0.000 -0.000 0.000 0.000
29 -0.000 0.000 0.000 0.000
30 -0.000 -0.000 0.000 0.000
31 -0.000 0.000 0.000 0.000
32 -0.000 -0.000 0.000 0.000
33 0.000 0.000 0.000 0.000
34 0.000 0.000 0.000 0.000
35 0.000 0.000 0.000 0.000
36 0.000 0.000 0.000 0.000
37 0.000 0.000 0.000 0.000
38 0.000 0.000 0.000 0.000
39 0.000 0.000 0.000 0.000
40 0.000 0.000 0.000 0.000
41 0.000 0.000 0.000 0.000
42 0.000 0.000 0.000 0.000
43 0.000 0.000 0.000 0.000
44 0.000 0.000 0.000 0.000
45 0.000 0.000 0.000 0.000
46 0.000 0.000 0.000 0.000
47 0.000 0.000 0.000 0.000
48 0.000 0.000 0.000 0.000
49 0.000 0.000 0.000 0.000
50 0.000 0.000 0.000 0.000
51 0.000 0.000 0.000 0.000
52 0.000 0.000 0.000 0.000
53 0.000 0.000 0.000 0.000
54 0.000 0.000 0.000 0.000
55 0.000 0.000 0.000 0.000
56 0.000 0.000 0.000 0.000
57 0.000 0.000 0.000 0.000
58 0.000 0.000 0.000 0.000
59 0.000 0.000 0.000 0.000
60 0.000 0.000 0.000 0.000
61 0.000 0.000 0.000 0.000
62 0.000 0.000 0.000 0.000
63 0.000 0.000 0.000 0.000
64 0.000 0.000 0.000 0.000
65 -0.000 -0.000 0.000 -0.000
66 -0.000 0.000 0.000 0.000
67 -0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 0.000
69 0.000 0.000 -0.000 0.000
70 -0.000 -0.000 0.000 -0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 -0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 17502.676
User time (sec): 16734.762
System time (sec): 767.914
Elapsed time (sec): 17515.482
Maximum memory used (kb): 221264.
Average memory used (kb): N/A
Minor page faults: 320979
Major page faults: 0
Voluntary context switches: 7200