iterations/neb1_max2_image02_iter20_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 17:39:08
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 8 2.77 6 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 16 2.77 10 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 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 38 2.77 23 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 31 2.77 18 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 2.77 9 2.79 10 2.80 12 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 2.78 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 2.77
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 2.77 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 38 2.77 39 2.77 21 2.77 42 2.77 48 2.77
31 2.78 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 2.79 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 2.77
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 40 2.77 42 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 2.71 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 52 2.77 54 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 2.79 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 0.234- 66 2.18 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 0.533 0.412 0.322- 69 0.92 66 1.55
66 0.453 0.561 0.301- 69 0.92 65 1.55 62 2.18 49 2.71
67 0.248 0.506 0.328- 70 0.97 68 1.54
68 0.105 0.639 0.327- 70 0.97 67 1.54
69 0.449 0.494 0.319- 65 0.92 66 0.92
70 0.152 0.541 0.320- 68 0.97 67 0.97
71 0.601 0.364 0.379-
72 0.332 0.497 0.394-
73 0.479 0.428 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)
0.660864200 0.663081710 0.000658760
0.411088640 0.913041870 0.000511240
0.411034180 0.663125330 0.000611690
0.160826010 0.913130340 0.000815680
0.910887560 0.412926900 0.000700560
0.911205980 0.162738310 0.001014470
0.661125550 0.412901500 0.000728130
0.161094810 0.163088660 0.000775220
0.910878280 0.913042550 0.000967980
0.910607120 0.663193910 0.000539430
0.660873530 0.912940250 0.000737440
0.160830440 0.663105050 0.000491920
0.661101620 0.162683020 0.000884630
0.411199520 0.412791040 0.000629680
0.411088870 0.162834950 0.000920450
0.161028250 0.412829210 0.000604740
0.744477020 0.745892530 0.079770630
0.744866500 0.495610390 0.079691440
0.494582150 0.746212960 0.079604970
0.994549380 0.495861370 0.079460410
0.494703750 0.995795960 0.079942700
0.244981650 0.246207120 0.079993280
0.244672350 0.996425130 0.079617030
0.995161020 0.245772950 0.079941340
0.494742670 0.495803160 0.079449910
0.244389250 0.745971360 0.079484410
0.244641830 0.495719120 0.079369510
0.994555240 0.745722380 0.079639380
0.744962200 0.245455110 0.079838910
0.744453900 0.995821300 0.080033180
0.494652440 0.245825100 0.079907700
0.994858660 0.995471170 0.080225230
0.328486180 0.328706610 0.157577620
0.077873120 0.578551480 0.156719440
0.078249270 0.328594880 0.157604350
0.828032450 0.578286150 0.157272750
0.578083130 0.078860690 0.157873550
0.578005220 0.828944190 0.157652570
0.327936640 0.079236630 0.157751160
0.827788930 0.829419160 0.157482070
0.578862400 0.578597750 0.156986420
0.579155910 0.328334290 0.157181710
0.328333270 0.578938580 0.156566380
0.829239010 0.327667500 0.157463740
0.327115400 0.830778360 0.156855970
0.078082120 0.078970320 0.157844270
0.078121590 0.828835080 0.157667600
0.828414590 0.078601200 0.157933520
0.411994740 0.411103630 0.235341110
0.411668800 0.160925040 0.237085770
0.159876240 0.411530920 0.235875010
0.661899940 0.161429390 0.236983530
0.161182650 0.662548590 0.235129280
0.911062010 0.912020410 0.237162860
0.909548770 0.662738140 0.235552770
0.661218510 0.912065930 0.237047830
0.161286680 0.161307490 0.237077400
0.911006010 0.411674570 0.236753160
0.911588740 0.161489960 0.237219410
0.663224290 0.411428590 0.235931310
0.411347210 0.912525630 0.236833460
0.411860730 0.664662480 0.234487480
0.161499620 0.912455640 0.236915810
0.661531960 0.662186240 0.236741450
0.532732920 0.412439530 0.321926020
0.453153430 0.560641980 0.301096840
0.248105060 0.505670670 0.328103200
0.104604980 0.638866610 0.327266550
0.449153620 0.494351850 0.319197630
0.151512930 0.540808240 0.319633770
0.600851740 0.364470930 0.378674980
0.332253070 0.497045360 0.394135010
0.479235760 0.427587030 0.407614610
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)
0.66086420 0.66308171 0.00065876
0.41108864 0.91304187 0.00051124
0.41103418 0.66312533 0.00061169
0.16082601 0.91313034 0.00081568
0.91088756 0.41292690 0.00070056
0.91120598 0.16273831 0.00101447
0.66112555 0.41290150 0.00072813
0.16109481 0.16308866 0.00077522
0.91087828 0.91304255 0.00096798
0.91060712 0.66319391 0.00053943
0.66087353 0.91294025 0.00073744
0.16083044 0.66310505 0.00049192
0.66110162 0.16268302 0.00088463
0.41119952 0.41279104 0.00062968
0.41108887 0.16283495 0.00092045
0.16102825 0.41282921 0.00060474
0.74447702 0.74589253 0.07977063
0.74486650 0.49561039 0.07969144
0.49458215 0.74621296 0.07960497
0.99454938 0.49586137 0.07946041
0.49470375 0.99579596 0.07994270
0.24498165 0.24620712 0.07999328
0.24467235 0.99642513 0.07961703
0.99516102 0.24577295 0.07994134
0.49474267 0.49580316 0.07944991
0.24438925 0.74597136 0.07948441
0.24464183 0.49571912 0.07936951
0.99455524 0.74572238 0.07963938
0.74496220 0.24545511 0.07983891
0.74445390 0.99582130 0.08003318
0.49465244 0.24582510 0.07990770
0.99485866 0.99547117 0.08022523
0.32848618 0.32870661 0.15757762
0.07787312 0.57855148 0.15671944
0.07824927 0.32859488 0.15760435
0.82803245 0.57828615 0.15727275
0.57808313 0.07886069 0.15787355
0.57800522 0.82894419 0.15765257
0.32793664 0.07923663 0.15775116
0.82778893 0.82941916 0.15748207
0.57886240 0.57859775 0.15698642
0.57915591 0.32833429 0.15718171
0.32833327 0.57893858 0.15656638
0.82923901 0.32766750 0.15746374
0.32711540 0.83077836 0.15685597
0.07808212 0.07897032 0.15784427
0.07812159 0.82883508 0.15766760
0.82841459 0.07860120 0.15793352
0.41199474 0.41110363 0.23534111
0.41166880 0.16092504 0.23708577
0.15987624 0.41153092 0.23587501
0.66189994 0.16142939 0.23698353
0.16118265 0.66254859 0.23512928
0.91106201 0.91202041 0.23716286
0.90954877 0.66273814 0.23555277
0.66121851 0.91206593 0.23704783
0.16128668 0.16130749 0.23707740
0.91100601 0.41167457 0.23675316
0.91158874 0.16148996 0.23721941
0.66322429 0.41142859 0.23593131
0.41134721 0.91252563 0.23683346
0.41186073 0.66466248 0.23448748
0.16149962 0.91245564 0.23691581
0.66153196 0.66218624 0.23674145
0.53273292 0.41243953 0.32192602
0.45315343 0.56064198 0.30109684
0.24810506 0.50567067 0.32810320
0.10460498 0.63886661 0.32726655
0.44915362 0.49435185 0.31919763
0.15151293 0.54080824 0.31963377
0.60085174 0.36447093 0.37867498
0.33225307 0.49704536 0.39413501
0.47923576 0.42758703 0.40761461
position of ions in cartesian coordinates (Angst):
11.00269450 6.36660320 0.01913857
9.61909953 8.76660479 0.01485276
8.23309608 6.36702202 0.01777107
6.84495343 8.76745423 0.02369747
12.38795777 3.96473268 0.02035296
11.00458031 1.56253781 0.02947280
9.61873077 3.96448880 0.02115393
2.69011561 1.56590171 0.02252201
15.16022060 8.76661132 0.02812215
13.77219103 6.36768049 0.01567174
12.38787607 8.76562908 0.02142441
5.45900004 6.36682730 0.01429146
8.23139201 1.56200694 0.02570064
6.84721376 3.96342821 0.01829372
5.46036810 1.56346571 0.02674129
4.07380173 3.96379470 0.01756916
12.38875897 7.16171431 2.31752919
11.00565076 4.75862122 2.31522853
9.61997605 7.16479093 2.31271637
13.77525095 4.76103101 2.30851655
11.00487491 9.56117120 2.32252824
4.08092350 2.36396663 2.32399771
8.23628978 9.56721220 2.31306674
12.39567968 2.35979794 2.32248873
8.23362171 4.76047211 2.30821150
6.84477332 7.16247120 2.30921381
5.46031306 4.75966519 2.30587569
15.16040775 7.16008061 2.31371606
9.61998868 2.35674618 2.31951289
13.77397010 9.56141450 2.32515690
6.84688065 2.36029866 2.32151141
16.54824147 9.55805271 2.33073642
5.46406154 3.15608849 4.57800991
4.07054219 5.55498312 4.55307771
2.68909080 3.15501571 4.57878648
12.38601214 5.55243554 4.56915270
6.84630956 0.75718379 4.58660739
11.00349559 7.95913785 4.58018739
4.07504467 0.76079339 4.58305167
13.77545535 7.96369829 4.57523395
9.62521627 5.55542738 4.56083412
8.24114760 3.15251365 4.56650777
6.84951446 5.55869987 4.54863095
11.01009738 3.14611144 4.57470142
8.23207310 7.97674870 4.55704424
1.30345655 0.75823641 4.58575674
5.46073138 7.95809022 4.58062405
9.62027073 0.75469229 4.58834966
6.84667621 3.94722648 6.83722685
5.45621023 1.54512764 6.88791343
4.05383251 3.95132912 6.85273793
8.23329347 1.54997017 6.88494311
5.45982025 6.36148443 6.83107267
15.15659142 8.75679720 6.89015308
13.75793067 6.36330440 6.84337608
12.38685408 8.75723426 6.88681118
2.68236903 1.54879974 6.88767026
12.38232879 3.95270839 6.87825030
11.00190377 1.55055174 6.89179599
9.63383428 3.95034660 6.85437358
9.61910452 8.76164809 6.88058321
8.25078107 6.38178102 6.81242684
6.84868151 8.76097608 6.88297568
11.00513389 6.35800531 6.87791010
8.19269373 3.96005318 9.35272731
8.13195671 5.38302440 8.74758939
5.55387546 4.85521536 9.53218929
4.70126948 6.13410104 9.50788259
7.72013525 4.74653730 9.27346100
4.67775159 5.19259002 9.28613192
8.68200871 3.49948092 11.00142146
6.43900198 4.77239914 11.45057262
7.68354551 4.10549245 11.84218751
--------------------------------------------------------------------------------------------------------
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 4616 (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 : 9000
total energy-change (2. order) : 0.4229192E+04 (-0.2538966E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14427.306307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65433100
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403570.82584987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99302354
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00040092
eigenvalues EBANDS = 2464.01231492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.19246732 eV
energy without entropy = 4229.19286825 energy(sigma->0) = 4229.19260096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.4331975E+04 (-0.3927295E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14427.306307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65433100
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403570.82584987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99302354
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00264387
eigenvalues EBANDS = -1867.96081903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.78290957 eV
energy without entropy = -102.78026570 energy(sigma->0) = -102.78202828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3238923E+03 (-0.3025035E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14427.306307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65433100
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403570.82584987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99302354
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00913408
eigenvalues EBANDS = -2191.86486412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.67517671 eV
energy without entropy = -426.68431079 energy(sigma->0) = -426.67822140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.8457536E+01 (-0.8357596E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14427.306307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65433100
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403570.82584987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99302354
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01057950
eigenvalues EBANDS = -2200.32384565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.13271282 eV
energy without entropy = -435.14329232 energy(sigma->0) = -435.13623932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.3013832E+00 (-0.3006584E+00)
number of electron 674.0000009 magnetization 69.8687790
augmentation part 188.3706098 magnetization 53.6613787
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14427.306307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99694E+01 rms(broyden)= 0.99690E+01
rms(prec ) = 0.10046E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65433100
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403570.82584987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99302354
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01060025
eigenvalues EBANDS = -2200.62524962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.43409605 eV
energy without entropy = -435.44469629 energy(sigma->0) = -435.43762946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.4634318E+02 (-0.1132219E+02)
number of electron 674.0000009 magnetization 67.2451523
augmentation part 199.5155214 magnetization 50.5789280
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.848183 electrons x Angstroem
Tr[quadrupol] -14414.483098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021047 eV
added-field ion interaction 12.199411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73463E+01 rms(broyden)= 0.73456E+01
rms(prec ) = 0.79257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8886
0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.83065648
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -402737.02788116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.79812952
PAW double counting = 52093.58775267 -50385.60516819
entropy T*S EENTRO = 0.00748655
eigenvalues EBANDS = -2915.18901342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09091260 eV
energy without entropy = -389.09839915 energy(sigma->0) = -389.09340811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.4379686E+03 (-0.4689629E+02)
number of electron 674.0000008 magnetization 65.7765528
augmentation part 181.5532406 magnetization 45.9997523
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -6.747321 electrons x Angstroem
Tr[quadrupol] -14433.871199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.331899 eV
added-field ion interaction -97.046662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15219E+02 rms(broyden)= 0.15219E+02
rms(prec ) = 0.20530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5882
1.0383 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1255.27373143
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403544.04351973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.64401968
PAW double counting = 55865.24442119 -54188.73513131
entropy T*S EENTRO = 0.00035028
eigenvalues EBANDS = -2396.95051342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -827.05951692 eV
energy without entropy = -827.05986721 energy(sigma->0) = -827.05963368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9954
total energy-change (2. order) : 0.3318233E+03 (-0.1087842E+02)
number of electron 674.0000009 magnetization 62.9078183
augmentation part 195.4600119 magnetization 50.9810397
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.498379 electrons x Angstroem
Tr[quadrupol] -14431.110872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065683 eV
added-field ion interaction 34.963027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91560E+01 rms(broyden)= 0.91556E+01
rms(prec ) = 0.10242E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6131
1.3642 0.3105 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.54963710
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403359.99173510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.63306634
PAW double counting = 57783.68091357 -56131.22137051
entropy T*S EENTRO = -0.00204323
eigenvalues EBANDS = -2358.39182168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.23622854 eV
energy without entropy = -495.23418531 energy(sigma->0) = -495.23554747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.6067750E+02 (-0.6649436E+01)
number of electron 674.0000009 magnetization 59.9754299
augmentation part 199.1781967 magnetization 49.9145347
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.185161 electrons x Angstroem
Tr[quadrupol] -14412.253718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041093 eV
added-field ion interaction -34.726618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63982E+01 rms(broyden)= 0.63977E+01
rms(prec ) = 0.88362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
1.7006 0.6827 0.3630 0.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.88458244
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -402757.87837866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20812485
PAW double counting = 60594.00719948 -58971.80527186
entropy T*S EENTRO = -0.00755578
eigenvalues EBANDS = -2804.47455770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.55873229 eV
energy without entropy = -434.55117651 energy(sigma->0) = -434.55621370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10337
total energy-change (2. order) : 0.6015740E+02 (-0.3935073E+01)
number of electron 674.0000009 magnetization 57.7024868
augmentation part 199.9562583 magnetization 41.4665557
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.181350 electrons x Angstroem
Tr[quadrupol] -14439.898531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.139206 eV
added-field ion interaction -76.932837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29753E+01 rms(broyden)= 0.29752E+01
rms(prec ) = 0.41324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
1.8155 0.6673 0.6673 0.3414 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.58024956
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403422.12169446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.63662636
PAW double counting = 61209.94552242 -59582.46074478
entropy T*S EENTRO = 0.01239148
eigenvalues EBANDS = -2047.50080316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.40132763 eV
energy without entropy = -374.41371911 energy(sigma->0) = -374.40545812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) :-0.1336302E+02 (-0.1854226E+01)
number of electron 674.0000009 magnetization 56.3006264
augmentation part 200.7158681 magnetization 40.6977032
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.213472 electrons x Angstroem
Tr[quadrupol] -14444.626351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001333 eV
added-field ion interaction -7.528829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44489E+01 rms(broyden)= 0.44481E+01
rms(prec ) = 0.59850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
2.1716 0.7139 0.5023 0.5023 0.1224 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.12213077
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403444.46783497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76788330
PAW double counting = 61863.35413654 -60240.19319128
entropy T*S EENTRO = -0.01468571
eigenvalues EBANDS = -2100.83990758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76434398 eV
energy without entropy = -387.74965827 energy(sigma->0) = -387.75944874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9950
total energy-change (2. order) : 0.1488399E+02 (-0.4905693E+00)
number of electron 674.0000009 magnetization 55.2259989
augmentation part 200.8720548 magnetization 39.9826195
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.160160 electrons x Angstroem
Tr[quadrupol] -14439.430125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000750 eV
added-field ion interaction -5.170729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24354E+01 rms(broyden)= 0.24353E+01
rms(prec ) = 0.30104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
2.0419 0.5356 0.5356 0.5997 0.5997 0.1224 0.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.48081302
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403352.28172456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34326240
PAW double counting = 62481.33875030 -60865.51303856
entropy T*S EENTRO = -0.01144684
eigenvalues EBANDS = -2172.74409021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.88034949 eV
energy without entropy = -372.86890265 energy(sigma->0) = -372.87653388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) : 0.1397260E+01 (-0.1954058E+00)
number of electron 674.0000009 magnetization 54.2662841
augmentation part 201.1721393 magnetization 38.3454911
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.111281 electrons x Angstroem
Tr[quadrupol] -14434.113428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction 4.588744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16589E+01 rms(broyden)= 0.16588E+01
rms(prec ) = 0.20218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
2.0655 0.6463 0.6463 0.1224 0.5036 0.5036 0.2695 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.24067473
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403222.94871967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81738228
PAW double counting = 62264.68210432 -60646.76647186
entropy T*S EENTRO = -0.01271859
eigenvalues EBANDS = -2312.00246592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.48308975 eV
energy without entropy = -371.47037116 energy(sigma->0) = -371.47885022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) :-0.2615148E+01 (-0.1209020E+00)
number of electron 674.0000009 magnetization 51.9527878
augmentation part 201.0837155 magnetization 35.9394916
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.200187 electrons x Angstroem
Tr[quadrupol] -14431.031350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001172 eV
added-field ion interaction 6.463000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12954E+01 rms(broyden)= 0.12953E+01
rms(prec ) = 0.14276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6606
2.1322 0.8508 0.8508 0.5663 0.4612 0.4612 0.1224 0.2907 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.11412003
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403167.76431299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.88016936
PAW double counting = 62311.15569039 -60693.34016102
entropy T*S EENTRO = -0.00780914
eigenvalues EBANDS = -2368.64305924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.09823765 eV
energy without entropy = -374.09042851 energy(sigma->0) = -374.09563460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10751
total energy-change (2. order) :-0.6765832E+01 (-0.1763873E+00)
number of electron 674.0000009 magnetization 49.7221398
augmentation part 201.1019559 magnetization 34.4009338
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.226677 electrons x Angstroem
Tr[quadrupol] -14426.624271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001503 eV
added-field ion interaction 13.405114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15034E+01 rms(broyden)= 0.15033E+01
rms(prec ) = 0.18105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6896
2.1086 0.8937 0.8937 0.6474 0.6474 0.5545 0.5545 0.1224 0.2702 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.05590345
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403089.36044713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.33870046
PAW double counting = 62512.96465092 -60896.27020418
entropy T*S EENTRO = -0.01702761
eigenvalues EBANDS = -2455.08277065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.86406979 eV
energy without entropy = -380.84704218 energy(sigma->0) = -380.85839392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10985
total energy-change (2. order) :-0.4474877E+01 (-0.2028846E+00)
number of electron 674.0000009 magnetization 47.8058865
augmentation part 200.6397123 magnetization 32.2932546
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.067038 electrons x Angstroem
Tr[quadrupol] -14427.793160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 4.564505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13229E+01 rms(broyden)= 0.13229E+01
rms(prec ) = 0.16360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6974
2.1552 0.9688 0.9688 0.8447 0.6921 0.6921 0.1224 0.3646 0.3646 0.3003
0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.21666608
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403148.66077202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.75540992
PAW double counting = 62462.79598123 -60843.25223361
entropy T*S EENTRO = -0.00711138
eigenvalues EBANDS = -2391.69401149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.33894633 eV
energy without entropy = -385.33183495 energy(sigma->0) = -385.33657587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) :-0.2706598E+01 (-0.1227036E+00)
number of electron 674.0000009 magnetization 45.2269526
augmentation part 200.2850943 magnetization 29.9690270
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.009624 electrons x Angstroem
Tr[quadrupol] -14429.499050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.339430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10058E+01 rms(broyden)= 0.10058E+01
rms(prec ) = 0.12387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7332
2.2979 1.3033 1.3033 0.6932 0.6932 0.7843 0.4360 0.4360 0.1224 0.2856
0.2494 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99171990
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403210.31681289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.72396628
PAW double counting = 62447.24615845 -60826.36955412
entropy T*S EENTRO = -0.00543046
eigenvalues EBANDS = -2327.82271596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.04554385 eV
energy without entropy = -388.04011340 energy(sigma->0) = -388.04373370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11034
total energy-change (2. order) :-0.4029837E+01 (-0.1239545E+00)
number of electron 674.0000009 magnetization 43.1326959
augmentation part 200.2214295 magnetization 28.7131407
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.050906 electrons x Angstroem
Tr[quadrupol] -14429.990004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction -2.706669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91593E+00 rms(broyden)= 0.91591E+00
rms(prec ) = 0.11360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
2.2648 1.9505 1.0394 0.7198 0.7198 0.7234 0.4730 0.4730 0.1224 0.3372
0.2609 0.2609 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94554802
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403226.52914882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.83148049
PAW double counting = 62430.37885626 -60809.47105418
entropy T*S EENTRO = -0.00680895
eigenvalues EBANDS = -2309.73137843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.07538065 eV
energy without entropy = -392.06857170 energy(sigma->0) = -392.07311100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.2839676E+01 (-0.8289218E-01)
number of electron 674.0000009 magnetization 41.5614291
augmentation part 200.3134895 magnetization 27.9804982
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.014761 electrons x Angstroem
Tr[quadrupol] -14429.441770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.828880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71475E+00 rms(broyden)= 0.71473E+00
rms(prec ) = 0.86266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7231
2.3529 2.0135 0.7672 0.7672 0.8904 0.8168 0.5083 0.5083 0.1224 0.3315
0.3315 0.2932 0.2271 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82340616
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403206.11982059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.59805258
PAW double counting = 62340.06515162 -60718.79598723
entropy T*S EENTRO = -0.00985293
eigenvalues EBANDS = -2332.98313162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.91505707 eV
energy without entropy = -394.90520413 energy(sigma->0) = -394.91177275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10513
total energy-change (2. order) :-0.2050800E+01 (-0.3700445E-01)
number of electron 674.0000009 magnetization 39.8106182
augmentation part 200.4079283 magnetization 26.9219883
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.069940 electrons x Angstroem
Tr[quadrupol] -14428.866973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction 3.927400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65720E+00 rms(broyden)= 0.65720E+00
rms(prec ) = 0.75984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7223
2.5214 1.9075 0.8411 0.8411 0.8703 0.8703 0.5460 0.5460 0.3903 0.3903
0.1224 0.2936 0.2598 0.2419 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.57954923
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403183.85103455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.93680271
PAW double counting = 62275.55038842 -60654.09735036
entropy T*S EENTRO = -0.01583122
eigenvalues EBANDS = -2360.57550639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.96585722 eV
energy without entropy = -396.95002600 energy(sigma->0) = -396.96058014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11041
total energy-change (2. order) :-0.1811052E+01 (-0.3949165E-01)
number of electron 674.0000009 magnetization 36.4885908
augmentation part 200.4702576 magnetization 24.3785214
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.147555 electrons x Angstroem
Tr[quadrupol] -14428.248587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000637 eV
added-field ion interaction 7.845554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67345E+00 rms(broyden)= 0.67345E+00
rms(prec ) = 0.77591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7704
2.7152 2.0219 1.1755 1.1755 0.7185 0.7185 0.7101 0.7101 0.4944 0.4944
0.1224 0.3386 0.2820 0.2447 0.1929 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.49720995
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403165.42860793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.61812922
PAW double counting = 62235.82996495 -60614.36072541
entropy T*S EENTRO = -0.01615570
eigenvalues EBANDS = -2383.42384941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.77690937 eV
energy without entropy = -398.76075367 energy(sigma->0) = -398.77152414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12172
total energy-change (2. order) :-0.2703232E+01 (-0.9647676E-01)
number of electron 674.0000009 magnetization 32.7602717
augmentation part 200.4908057 magnetization 21.8258083
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.209213 electrons x Angstroem
Tr[quadrupol] -14427.707940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001281 eV
added-field ion interaction 9.875491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70918E+00 rms(broyden)= 0.70917E+00
rms(prec ) = 0.81189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
3.2360 2.3244 1.4284 1.4284 0.7496 0.7496 0.7404 0.5429 0.5429 0.5068
0.1224 0.3979 0.3674 0.2835 0.2402 0.1931 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.52650342
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403152.32496028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.76944316
PAW double counting = 62148.94497061 -60526.96377006
entropy T*S EENTRO = -0.01406448
eigenvalues EBANDS = -2399.92538820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.48014088 eV
energy without entropy = -401.46607640 energy(sigma->0) = -401.47545272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12403
total energy-change (2. order) :-0.2703021E+01 (-0.1064696E+00)
number of electron 674.0000009 magnetization 28.1835954
augmentation part 200.3698015 magnetization 18.5822026
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.165631 electrons x Angstroem
Tr[quadrupol] -14428.243359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000803 eV
added-field ion interaction 7.324105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57708E+00 rms(broyden)= 0.57708E+00
rms(prec ) = 0.63469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
4.9077 2.2531 1.5655 1.5655 0.7766 0.7766 0.7776 0.5597 0.5597 0.5928
0.4064 0.4064 0.1224 0.2886 0.2760 0.2403 0.1930 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.97559505
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403164.47940635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.91053414
PAW double counting = 62028.19371643 -60405.05644507
entropy T*S EENTRO = -0.01298237
eigenvalues EBANDS = -2387.22129905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.18316226 eV
energy without entropy = -404.17017990 energy(sigma->0) = -404.17883481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12745
total energy-change (2. order) :-0.3313090E+01 (-0.1210798E+00)
number of electron 674.0000009 magnetization 24.9852411
augmentation part 200.2356869 magnetization 17.1414610
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.066670 electrons x Angstroem
Tr[quadrupol] -14429.592023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction 2.948123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51974E+00 rms(broyden)= 0.51973E+00
rms(prec ) = 0.54127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9443
5.8983 2.2710 1.6147 1.6147 0.7901 0.7901 0.6979 0.6979 0.5712 0.5712
0.4193 0.4193 0.1224 0.3087 0.2851 0.2461 0.2303 0.1930 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.60028563
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403188.71034723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.34156790
PAW double counting = 61934.52328298 -60310.76948061
entropy T*S EENTRO = -0.02164285
eigenvalues EBANDS = -2359.96704321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.49625244 eV
energy without entropy = -407.47460958 energy(sigma->0) = -407.48903815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11720
total energy-change (2. order) :-0.2115916E+01 (-0.4977416E-01)
number of electron 674.0000009 magnetization 23.7876244
augmentation part 200.1724697 magnetization 17.3535264
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.033978 electrons x Angstroem
Tr[quadrupol] -14430.809825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -1.502475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48305E+00 rms(broyden)= 0.48304E+00
rms(prec ) = 0.48860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
6.0819 2.3080 1.6381 1.6381 0.7943 0.7943 0.6886 0.6886 0.5751 0.5751
0.4190 0.4190 0.1224 0.2917 0.2917 0.2613 0.2338 0.1929 0.2031 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.14978371
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403208.55637208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.56152058
PAW double counting = 61876.24099646 -60252.25410104
entropy T*S EENTRO = -0.02903941
eigenvalues EBANDS = -2336.23208190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61216874 eV
energy without entropy = -409.58312933 energy(sigma->0) = -409.60248893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.9657963E+00 (-0.7894101E-02)
number of electron 674.0000009 magnetization 23.0611639
augmentation part 200.1474559 magnetization 17.2185961
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.098376 electrons x Angstroem
Tr[quadrupol] -14431.394244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction -4.350123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47629E+00 rms(broyden)= 0.47629E+00
rms(prec ) = 0.47980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8801
6.0342 2.2975 1.6331 1.6331 0.7935 0.7935 0.6939 0.6939 0.5742 0.5742
0.4259 0.4259 0.1224 0.2977 0.2977 0.2702 0.2372 0.1929 0.2031 0.1710
0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.30188619
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403218.21343040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69799507
PAW double counting = 61850.27855578 -60226.15311747
entropy T*S EENTRO = -0.02958083
eigenvalues EBANDS = -2323.96739834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.57796504 eV
energy without entropy = -410.54838421 energy(sigma->0) = -410.56810476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10575
total energy-change (2. order) :-0.3357179E+00 (-0.2851575E-02)
number of electron 674.0000009 magnetization 23.0244936
augmentation part 200.1409799 magnetization 17.5338710
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.121682 electrons x Angstroem
Tr[quadrupol] -14431.779019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000433 eV
added-field ion interaction -4.291546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47880E+00 rms(broyden)= 0.47880E+00
rms(prec ) = 0.48325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
5.9428 2.2953 1.6202 1.6202 0.7944 0.7944 0.5464 0.6916 0.6916 0.5779
0.5779 0.4445 0.4445 0.1224 0.3047 0.3047 0.2733 0.2318 0.2318 0.1947
0.1947 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36031312
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403223.03477080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41003103
PAW double counting = 61834.35143332 -60210.13963908
entropy T*S EENTRO = -0.02987126
eigenvalues EBANDS = -2319.33830421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91368293 eV
energy without entropy = -410.88381167 energy(sigma->0) = -410.90372585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11311
total energy-change (2. order) :-0.6582146E-01 (-0.4981959E-03)
number of electron 674.0000009 magnetization 23.9140163
augmentation part 200.1391239 magnetization 18.4451070
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.120704 electrons x Angstroem
Tr[quadrupol] -14431.837685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction -3.896921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47879E+00 rms(broyden)= 0.47879E+00
rms(prec ) = 0.48334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8742
6.0652 2.2346 1.6181 1.6181 1.0368 0.7970 0.7970 0.6863 0.6863 0.5768
0.5768 0.4415 0.4415 0.3952 0.3952 0.1224 0.2962 0.2839 0.2468 0.2319
0.1931 0.2008 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75494561
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403223.25454194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.34520198
PAW double counting = 61834.04535556 -60209.83447959
entropy T*S EENTRO = -0.02987154
eigenvalues EBANDS = -2319.51323943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97950439 eV
energy without entropy = -410.94963286 energy(sigma->0) = -410.96954722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11410
total energy-change (2. order) : 0.1842180E-01 (-0.2213754E-02)
number of electron 674.0000009 magnetization 27.1246367
augmentation part 200.1163747 magnetization 20.9682667
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.104647 electrons x Angstroem
Tr[quadrupol] -14431.718405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction -3.066288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45354E+00 rms(broyden)= 0.45353E+00
rms(prec ) = 0.46232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
6.3066 3.1228 1.9853 1.6090 1.6090 0.8641 0.8641 0.7889 0.7889 0.7949
0.5613 0.5613 0.6054 0.4278 0.4278 0.1224 0.3218 0.3218 0.2756 0.2551
0.2378 0.1931 0.2006 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.58568380
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403226.99936652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.54590204
PAW double counting = 61875.51841118 -60251.50038210
entropy T*S EENTRO = -0.02907231
eigenvalues EBANDS = -2316.58938363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96108260 eV
energy without entropy = -410.93201028 energy(sigma->0) = -410.95139183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16438
total energy-change (2. order) :-0.9105156E-01 (-0.2704054E-01)
number of electron 674.0000009 magnetization 30.0310203
augmentation part 200.0561160 magnetization 21.7862882
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.116503 electrons x Angstroem
Tr[quadrupol] -14432.030878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -3.413677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54527E+00 rms(broyden)= 0.54525E+00
rms(prec ) = 0.61056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
6.3506 4.1830 1.9366 1.5899 1.5899 0.9694 0.9694 0.7843 0.7843 0.7192
0.5672 0.5672 0.5899 0.4411 0.4411 0.1224 0.2894 0.2894 0.2914 0.2914
0.2392 0.2249 0.1931 0.2003 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23821838
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403250.43743560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05489240
PAW double counting = 61991.45027128 -60368.20061161
entropy T*S EENTRO = -0.01466368
eigenvalues EBANDS = -2292.64993027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05213416 eV
energy without entropy = -411.03747048 energy(sigma->0) = -411.04724626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15804
total energy-change (2. order) : 0.3780135E+00 (-0.2120150E-01)
number of electron 674.0000009 magnetization 33.3389377
augmentation part 200.0464341 magnetization 23.7876620
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.089807 electrons x Angstroem
Tr[quadrupol] -14432.082180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction -1.291688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65368E+00 rms(broyden)= 0.65367E+00
rms(prec ) = 0.77600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
6.1133 5.7462 1.9394 1.6086 1.6086 1.0405 1.0405 0.7815 0.7815 0.6302
0.6302 0.5763 0.5763 0.4312 0.4312 0.3575 0.3575 0.1224 0.3033 0.2826
0.2432 0.2365 0.1931 0.2004 0.1710 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36036904
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403260.58374104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84087127
PAW double counting = 62051.04491103 -60428.20685171
entropy T*S EENTRO = -0.01265972
eigenvalues EBANDS = -2284.62414452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67412069 eV
energy without entropy = -410.66146097 energy(sigma->0) = -410.66990078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15446
total energy-change (2. order) : 0.9919938E+00 (-0.2281375E-01)
number of electron 674.0000009 magnetization 28.6434971
augmentation part 200.0584560 magnetization 18.1569741
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.043554 electrons x Angstroem
Tr[quadrupol] -14431.526219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -0.366536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78317E+00 rms(broyden)= 0.78317E+00
rms(prec ) = 0.92702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9653
6.4289 4.5736 2.0098 1.5914 1.5914 1.0338 1.0338 0.7832 0.7832 0.5846
0.5846 0.5995 0.5995 0.4400 0.4400 0.3982 0.3982 0.2533 0.1224 0.3044
0.2816 0.2459 0.2371 0.1931 0.2005 0.1697 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28570148
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403259.67326929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.08181232
PAW double counting = 62101.42713745 -60478.92348167
entropy T*S EENTRO = -0.00925644
eigenvalues EBANDS = -2286.37789566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68212688 eV
energy without entropy = -409.67287043 energy(sigma->0) = -409.67904139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15661
total energy-change (2. order) :-0.6554962E+00 (-0.4950258E-01)
number of electron 674.0000009 magnetization 21.7403590
augmentation part 200.0413386 magnetization 12.6220649
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.159602 electrons x Angstroem
Tr[quadrupol] -14432.836142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000745 eV
added-field ion interaction -3.247945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66879E+00 rms(broyden)= 0.66879E+00
rms(prec ) = 0.80981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9639
7.6053 1.8608 1.8608 2.1484 1.5759 1.5759 1.1519 1.1519 0.7877 0.7877
0.6428 0.6428 0.5239 0.5239 0.5351 0.5351 0.4195 0.4195 0.1224 0.3029
0.3029 0.2749 0.2520 0.2375 0.2007 0.1931 0.1686 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.40360198
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403268.14421132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.26145041
PAW double counting = 62010.84703887 -60387.79955557
entropy T*S EENTRO = -0.01111427
eigenvalues EBANDS = -2275.40195818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.33762312 eV
energy without entropy = -410.32650885 energy(sigma->0) = -410.33391837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17109
total energy-change (2. order) :-0.9195861E+00 (-0.7151492E-01)
number of electron 674.0000009 magnetization 12.8103368
augmentation part 200.0872530 magnetization 6.5626339
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.374246 electrons x Angstroem
Tr[quadrupol] -14435.345128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004098 eV
added-field ion interaction -10.965854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60997E+00 rms(broyden)= 0.60996E+00
rms(prec ) = 0.74347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
11.9110 1.8035 1.8035 2.1079 1.9444 1.9444 1.2132 1.2132 0.7971 0.7971
0.6813 0.6813 0.5601 0.5601 0.5324 0.5324 0.5408 0.3912 0.3912 0.1224
0.3073 0.2834 0.2834 0.2466 0.2375 0.2006 0.1931 0.1687 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.68234070
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403281.66974849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86147399
PAW double counting = 61868.94567400 -60245.46144640
entropy T*S EENTRO = -0.01913096
eigenvalues EBANDS = -2254.10349698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25720918 eV
energy without entropy = -411.23807823 energy(sigma->0) = -411.25083220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17413
total energy-change (2. order) :-0.6434682E+00 (-0.6156581E-01)
number of electron 674.0000009 magnetization 12.8349674
augmentation part 199.3574599 magnetization 10.7621139
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.640314 electrons x Angstroem
Tr[quadrupol] -14438.377892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011995 eV
added-field ion interaction -16.851498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97193E+00 rms(broyden)= 0.96920E+00
rms(prec ) = 0.10951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
11.7943 1.8219 1.8219 2.0997 1.9191 1.9191 1.2215 1.2215 0.7972 0.7972
0.6822 0.6822 0.5591 0.5591 0.5308 0.5308 0.5378 0.3913 0.3913 0.1224
0.0142 0.3074 0.2832 0.2832 0.2466 0.2376 0.2006 0.1931 0.1687 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.78879972
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403293.09063274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71699793
PAW double counting = 61748.46589368 -60124.89837206
entropy T*S EENTRO = -0.00543113
eigenvalues EBANDS = -2236.38505777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.90067741 eV
energy without entropy = -411.89524628 energy(sigma->0) = -411.89886704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11550
total energy-change (2. order) :-0.1396848E+01 (-0.1729390E-02)
number of electron 674.0000009 magnetization 10.9036477
augmentation part 199.3530936 magnetization 8.8277084
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.616093 electrons x Angstroem
Tr[quadrupol] -14437.372679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011105 eV
added-field ion interaction -36.434244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97367E+00 rms(broyden)= 0.97356E+00
rms(prec ) = 0.11010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
13.0360 2.0785 1.9569 1.9569 1.7901 1.7901 1.2444 1.2444 0.7946 0.7946
0.6704 0.6704 0.5559 0.5559 0.5845 0.5243 0.5243 0.3943 0.3943 0.1224
0.3066 0.2846 0.2846 0.2469 0.2375 0.2006 0.1931 0.1830 0.1687 0.0726
0.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.20694408
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403293.26814076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28971301
PAW double counting = 61748.92909751 -60125.39222311
entropy T*S EENTRO = -0.00513960
eigenvalues EBANDS = -2216.56490126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29752518 eV
energy without entropy = -413.29238558 energy(sigma->0) = -413.29581198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14595
total energy-change (2. order) :-0.1233190E+00 (-0.6671111E-02)
number of electron 674.0000009 magnetization 10.8911910
augmentation part 199.3430163 magnetization 9.1857788
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.593218 electrons x Angstroem
Tr[quadrupol] -14437.970104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010295 eV
added-field ion interaction -43.931149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10659E+01 rms(broyden)= 0.10659E+01
rms(prec ) = 0.12577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0627
13.0383 2.0698 1.9585 1.9585 1.7912 1.7912 1.2425 1.2425 0.7945 0.7945
0.6716 0.6716 0.5554 0.5554 0.5852 0.5232 0.5232 0.3940 0.3940 0.3068
0.2844 0.2844 0.1224 0.2469 0.2375 0.2006 0.1931 0.1830 0.1687 0.0932
0.0932 0.0364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.71084795
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403309.14620453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46987806
PAW double counting = 61751.34687968 -60127.67852565
entropy T*S EENTRO = -0.00017470
eigenvalues EBANDS = -2193.63066998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42084421 eV
energy without entropy = -413.42066951 energy(sigma->0) = -413.42078598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) : 0.6152079E+00 (-0.2323144E-03)
number of electron 674.0000009 magnetization 10.8989573
augmentation part 199.3508051 magnetization 9.1728162
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.581651 electrons x Angstroem
Tr[quadrupol] -14437.841181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009898 eV
added-field ion interaction -48.280887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10669E+01 rms(broyden)= 0.10669E+01
rms(prec ) = 0.12637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
13.0590 2.0657 1.9685 1.9685 1.7884 1.7884 1.2361 1.2361 0.7945 0.7945
0.6725 0.6725 0.5555 0.5555 0.5897 0.5218 0.5218 0.3936 0.3936 0.1284
0.1284 0.1224 0.3068 0.2845 0.2845 0.2469 0.2375 0.2006 0.1931 0.1687
0.1830 0.0692 0.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.36150767
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403309.42565669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08326469
PAW double counting = 61754.89799849 -60131.23764974
entropy T*S EENTRO = -0.00094023
eigenvalues EBANDS = -2188.99128544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80563631 eV
energy without entropy = -412.80469607 energy(sigma->0) = -412.80532290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11079
total energy-change (2. order) : 0.9624469E-01 (-0.4826719E-04)
number of electron 674.0000009 magnetization 10.3579018
augmentation part 199.3509083 magnetization 8.6249709
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.578433 electrons x Angstroem
Tr[quadrupol] -14437.810785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009788 eV
added-field ion interaction -49.739570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10688E+01 rms(broyden)= 0.10688E+01
rms(prec ) = 0.12667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
13.2457 2.0774 1.9810 1.9810 1.7948 1.7948 1.2349 1.2349 0.7946 0.7946
0.6680 0.6680 0.5561 0.5561 0.5932 0.5211 0.5211 0.3052 0.3052 0.3938
0.3938 0.3062 0.2847 0.2847 0.1224 0.2468 0.2375 0.2006 0.1931 0.1830
0.1687 0.1237 0.1237 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.90293367
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403309.37561799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18157999
PAW double counting = 61753.96268829 -60130.29767592
entropy T*S EENTRO = -0.00093054
eigenvalues EBANDS = -2187.58949407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70939162 eV
energy without entropy = -412.70846108 energy(sigma->0) = -412.70908144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14152
total energy-change (2. order) : 0.4838354E-01 (-0.8419568E-03)
number of electron 674.0000009 magnetization 10.2205685
augmentation part 199.5349719 magnetization 8.0907290
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.566096 electrons x Angstroem
Tr[quadrupol] -14438.079738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009375 eV
added-field ion interaction -50.367772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98849E+00 rms(broyden)= 0.98816E+00
rms(prec ) = 0.12052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
13.2125 2.0591 1.9775 1.9775 1.8034 1.8034 1.2392 1.2392 0.7947 0.7947
0.6698 0.6698 0.5561 0.5561 0.5850 0.5218 0.5218 0.3151 0.3151 0.3937
0.3937 0.0654 0.3061 0.2847 0.2847 0.2468 0.2375 0.2006 0.1931 0.1224
0.1830 0.1687 0.1246 0.1246 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.27514500
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403313.91053330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33344027
PAW double counting = 61755.70059767 -60132.03148054
entropy T*S EENTRO = -0.00830131
eigenvalues EBANDS = -2182.52700081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66100808 eV
energy without entropy = -412.65270677 energy(sigma->0) = -412.65824098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12799
total energy-change (2. order) :-0.1732569E+00 (-0.4722760E-03)
number of electron 674.0000009 magnetization 10.0812743
augmentation part 199.4705298 magnetization 8.2419170
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.591273 electrons x Angstroem
Tr[quadrupol] -14437.888232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010228 eV
added-field ion interaction -52.607896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98009E+00 rms(broyden)= 0.98009E+00
rms(prec ) = 0.11716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
13.4550 1.8588 1.8588 2.0946 1.9151 1.9151 1.2606 1.2606 0.7932 0.7932
0.5243 0.5243 0.6611 0.6611 0.5499 0.5499 0.5651 0.5221 0.5221 0.3936
0.3936 0.3182 0.3182 0.3053 0.2840 0.2840 0.1224 0.2466 0.2376 0.2006
0.1931 0.1830 0.1687 0.1316 0.1316 0.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.03416911
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403310.39194344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10664648
PAW double counting = 61735.68498686 -60111.91516274
entropy T*S EENTRO = -0.00678773
eigenvalues EBANDS = -2183.85329846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.83426497 eV
energy without entropy = -412.82747724 energy(sigma->0) = -412.83200240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13617
total energy-change (2. order) :-0.3349883E+00 (-0.1421350E-02)
number of electron 674.0000009 magnetization 9.6928483
augmentation part 199.7390554 magnetization 7.2141090
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.594426 electrons x Angstroem
Tr[quadrupol] -14437.824764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010337 eV
added-field ion interaction -52.888441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86669E+00 rms(broyden)= 0.86599E+00
rms(prec ) = 0.10418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
13.7816 1.8853 1.8853 2.0731 1.8953 1.8953 1.2758 1.2758 0.7082 0.7082
0.7905 0.7905 0.6807 0.6807 0.4934 0.4934 0.5548 0.5548 0.5598 0.5167
0.5167 0.3891 0.3891 0.3032 0.2860 0.2860 0.1224 0.2468 0.2376 0.1331
0.1331 0.2005 0.1930 0.1915 0.1829 0.1687 0.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.75351421
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403307.88310233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82074759
PAW double counting = 61724.21173802 -60100.40094232
entropy T*S EENTRO = 0.00131984
eigenvalues EBANDS = -2186.17965325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.16925329 eV
energy without entropy = -413.17057313 energy(sigma->0) = -413.16969324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16585
total energy-change (2. order) :-0.5978902E+00 (-0.4135054E-02)
number of electron 674.0000009 magnetization 9.0684730
augmentation part 199.7353059 magnetization 6.9440519
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.653114 electrons x Angstroem
Tr[quadrupol] -14437.345944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012479 eV
added-field ion interaction -58.110058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74988E+00 rms(broyden)= 0.74986E+00
rms(prec ) = 0.84879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
14.1962 1.9617 1.9617 2.0599 1.8518 1.8518 1.3029 1.3029 0.8500 0.8500
0.7866 0.7866 0.7039 0.7039 0.5997 0.5997 0.5567 0.5567 0.5665 0.5124
0.5124 0.3885 0.3885 0.3045 0.2852 0.2852 0.1224 0.2467 0.2376 0.2267
0.2267 0.2006 0.1931 0.1830 0.1687 0.1332 0.1332 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.52975489
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403297.89728004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08943654
PAW double counting = 61690.10843326 -60066.23109594
entropy T*S EENTRO = 0.00548355
eigenvalues EBANDS = -2190.87900068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76714348 eV
energy without entropy = -413.77262703 energy(sigma->0) = -413.76897133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17162
total energy-change (2. order) :-0.4474973E+00 (-0.6304787E-02)
number of electron 674.0000009 magnetization 7.9391097
augmentation part 199.6329826 magnetization 6.4002236
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.739553 electrons x Angstroem
Tr[quadrupol] -14436.679428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016001 eV
added-field ion interaction -68.007487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74939E+00 rms(broyden)= 0.74926E+00
rms(prec ) = 0.82603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0389
14.8724 2.1219 2.1219 2.0754 1.7632 1.7632 1.3222 1.3222 0.9297 0.9297
0.7911 0.7911 0.7226 0.7226 0.7019 0.7019 0.5521 0.5521 0.5883 0.5034
0.5034 0.3909 0.3909 0.1224 0.3108 0.2790 0.2790 0.2824 0.2824 0.2462
0.2376 0.1331 0.1331 0.2006 0.1931 0.1687 0.1830 0.1804 0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.62880481
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403287.11960036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62309998
PAW double counting = 61644.54596691 -60020.57251344
entropy T*S EENTRO = 0.00547270
eigenvalues EBANDS = -2191.83299635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21464080 eV
energy without entropy = -414.22011351 energy(sigma->0) = -414.21646504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17417
total energy-change (2. order) : 0.4053651E+00 (-0.1003710E-01)
number of electron 674.0000009 magnetization 7.2093374
augmentation part 199.4637693 magnetization 6.4235140
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.862103 electrons x Angstroem
Tr[quadrupol] -14436.460294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021743 eV
added-field ion interaction -74.132425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97436E+00 rms(broyden)= 0.97396E+00
rms(prec ) = 0.11352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
15.2214 2.2491 2.2491 2.0828 1.7645 1.7645 1.2884 1.2884 0.9287 0.9287
0.7996 0.7996 0.7968 0.7968 0.6855 0.6855 0.6008 0.5455 0.5455 0.4969
0.4969 0.3927 0.3927 0.3335 0.3335 0.3076 0.2861 0.2861 0.1224 0.2467
0.2374 0.1331 0.1331 0.2098 0.2008 0.1931 0.1831 0.1687 0.1741 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1279.49812430
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403278.26091539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19485377
PAW double counting = 61590.34256315 -59966.27653234
entropy T*S EENTRO = 0.01131539
eigenvalues EBANDS = -2194.82580955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80927573 eV
energy without entropy = -413.82059111 energy(sigma->0) = -413.81304752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15528
total energy-change (2. order) : 0.1160374E+00 (-0.2307546E-02)
number of electron 674.0000009 magnetization 7.1500066
augmentation part 199.7171836 magnetization 5.8361030
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.870503 electrons x Angstroem
Tr[quadrupol] -14436.928173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022169 eV
added-field ion interaction -72.257545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70633E+00 rms(broyden)= 0.70581E+00
rms(prec ) = 0.80549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
15.4779 2.6581 2.6581 2.0401 1.7359 1.7359 1.2431 1.2431 0.9308 0.9308
0.9561 0.9561 0.7973 0.7973 0.6794 0.6794 0.5874 0.5327 0.5327 0.4995
0.4995 0.4953 0.4953 0.3797 0.3797 0.1224 0.2988 0.2988 0.2862 0.2466
0.2466 0.2447 0.2376 0.1331 0.1331 0.2006 0.1931 0.1830 0.1687 0.1657
0.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.37257881
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403283.57618876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23096725
PAW double counting = 61596.91674705 -59972.97890586
entropy T*S EENTRO = 0.01938837
eigenvalues EBANDS = -2191.18495014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69323833 eV
energy without entropy = -413.71262670 energy(sigma->0) = -413.69970112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16340
total energy-change (2. order) :-0.2061055E+00 (-0.7785512E-02)
number of electron 674.0000009 magnetization 7.4961526
augmentation part 199.7910454 magnetization 5.9561470
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.942605 electrons x Angstroem
Tr[quadrupol] -14436.607854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025994 eV
added-field ion interaction -78.242429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72948E+00 rms(broyden)= 0.72934E+00
rms(prec ) = 0.88095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
15.8892 3.0024 3.0024 1.9402 1.7310 1.7310 1.2733 1.2733 1.0533 1.0533
0.9192 0.9192 0.7944 0.7944 0.6789 0.6789 0.5981 0.5981 0.5475 0.5475
0.5243 0.5085 0.5085 0.3887 0.3887 0.3292 0.3292 0.1224 0.3112 0.2840
0.2840 0.1331 0.1331 0.2467 0.2375 0.2205 0.2007 0.1931 0.1830 0.1687
0.1668 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.38386950
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403280.14313865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18695616
PAW double counting = 61596.10419725 -59972.36871370
entropy T*S EENTRO = 0.02252863
eigenvalues EBANDS = -2188.59216798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89934382 eV
energy without entropy = -413.92187245 energy(sigma->0) = -413.90685337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16533
total energy-change (2. order) :-0.7424736E-01 (-0.8975839E-02)
number of electron 674.0000009 magnetization 6.7016427
augmentation part 199.7598064 magnetization 5.2078563
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.970506 electrons x Angstroem
Tr[quadrupol] -14436.905467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027555 eV
added-field ion interaction -80.558420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71421E+00 rms(broyden)= 0.71421E+00
rms(prec ) = 0.85792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
17.5335 3.2156 3.2156 1.8413 1.6264 1.6264 1.4193 1.4193 1.1515 1.1515
0.9104 0.9104 0.7939 0.7939 0.7637 0.7637 0.6613 0.6613 0.5901 0.5483
0.5483 0.5054 0.5054 0.4269 0.4269 0.3507 0.3507 0.3174 0.1224 0.2948
0.2815 0.2788 0.1331 0.1331 0.2467 0.2376 0.2222 0.2007 0.1931 0.1830
0.1687 0.1664 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.06631741
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403289.20314064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11339253
PAW double counting = 61641.06692480 -60017.78490446
entropy T*S EENTRO = 0.02166840
eigenvalues EBANDS = -2176.76097418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97359118 eV
energy without entropy = -413.99525958 energy(sigma->0) = -413.98081398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17544
total energy-change (2. order) : 0.5692031E-01 (-0.9902876E-01)
number of electron 674.0000009 magnetization 6.3174144
augmentation part 199.7652913 magnetization 4.9052562
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.976639 electrons x Angstroem
Tr[quadrupol] -14437.930530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027905 eV
added-field ion interaction -81.067526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64067E+00 rms(broyden)= 0.64066E+00
rms(prec ) = 0.72494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
17.5896 3.2337 3.2337 1.8785 1.5908 1.5908 1.4112 1.4112 1.1688 1.1688
0.9101 0.9101 0.7921 0.7921 0.7733 0.7733 0.6783 0.6783 0.6185 0.5478
0.5478 0.5003 0.5003 0.4230 0.4230 0.3580 0.3580 0.3166 0.1224 0.2959
0.2825 0.2751 0.1331 0.1331 0.2467 0.2377 0.2234 0.2007 0.1931 0.1830
0.1687 0.1668 0.1478 0.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1272.55686181
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403305.37009414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57698952
PAW double counting = 61688.18931816 -60065.48459203
entropy T*S EENTRO = 0.02200746
eigenvalues EBANDS = -2158.91428659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91667087 eV
energy without entropy = -413.93867833 energy(sigma->0) = -413.92400669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15990
total energy-change (2. order) : 0.6462968E-01 (-0.4059728E-01)
number of electron 674.0000009 magnetization 8.8039282
augmentation part 199.7705568 magnetization 7.4073625
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.957606 electrons x Angstroem
Tr[quadrupol] -14438.266389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026828 eV
added-field ion interaction -79.487653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62500E+00 rms(broyden)= 0.62499E+00
rms(prec ) = 0.69143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9714
13.4603 2.5863 2.5863 1.9905 1.9905 1.1106 1.1106 0.8077 0.8077 1.1700
0.8365 0.8365 0.4207 0.4207 0.6105 0.6105 0.1571 0.6711 0.6711 0.5721
0.5721 0.4529 0.4529 0.0581 0.3928 0.3417 0.1462 0.3117 0.2670 0.2670
0.2874 0.2704 0.2472 0.2357 0.1688 0.1659 0.1836 0.1922 0.2110 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.13781166
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403310.69243761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23192261
PAW double counting = 61700.14026659 -60077.51348655
entropy T*S EENTRO = 0.02165545
eigenvalues EBANDS = -2154.68489829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85204119 eV
energy without entropy = -413.87369664 energy(sigma->0) = -413.85925967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17755
total energy-change (2. order) : 0.2039577E+01 (-0.2043338E+00)
number of electron 674.0000009 magnetization 8.4764145
augmentation part 199.7877922 magnetization 6.9345800
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.933275 electrons x Angstroem
Tr[quadrupol] -14437.448235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025482 eV
added-field ion interaction -77.468046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80251E+00 rms(broyden)= 0.80248E+00
rms(prec ) = 0.88554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9925
14.4457 3.0206 3.0206 1.7352 1.7352 1.0917 1.0917 0.7532 0.7532 0.7440
0.7440 0.9113 0.9113 0.8536 0.5926 0.5926 0.6437 0.6437 0.5886 0.5886
0.1992 0.1992 0.4402 0.4402 0.0632 0.3560 0.3560 0.3075 0.2941 0.2723
0.2723 0.2793 0.1461 0.2437 0.2360 0.2111 0.2033 0.1921 0.1836 0.1688
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.15876455
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403295.76216190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06011498
PAW double counting = 61782.49107877 -60160.80951827
entropy T*S EENTRO = 0.02052861
eigenvalues EBANDS = -2169.47839636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81246467 eV
energy without entropy = -411.83299328 energy(sigma->0) = -411.81930754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17651
total energy-change (2. order) : 0.6004777E-01 (-0.2362962E-01)
number of electron 674.0000009 magnetization 8.8645997
augmentation part 199.7019749 magnetization 7.3926359
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.914523 electrons x Angstroem
Tr[quadrupol] -14438.780421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024468 eV
added-field ion interaction -70.454266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78738E+00 rms(broyden)= 0.78738E+00
rms(prec ) = 0.84119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9964
14.3454 3.2557 3.2557 1.5116 1.5116 1.2710 1.2710 0.9219 0.9219 0.8701
0.8701 0.9724 0.9724 0.6263 0.6263 0.7224 0.7224 0.6662 0.5885 0.5885
0.4453 0.4453 0.1800 0.1800 0.4004 0.1087 0.1087 0.3494 0.1412 0.3103
0.2852 0.2673 0.2673 0.2544 0.2544 0.1609 0.2360 0.1688 0.1835 0.1922
0.2149 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.17355835
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403326.37462363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05383648
PAW double counting = 61861.33224119 -60239.74950889
entropy T*S EENTRO = 0.02182995
eigenvalues EBANDS = -2145.71687530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75241690 eV
energy without entropy = -411.77424685 energy(sigma->0) = -411.75969355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14887
total energy-change (2. order) : 0.3609682E+00 (-0.2080332E-02)
number of electron 674.0000009 magnetization 8.8638628
augmentation part 199.6898654 magnetization 7.3742308
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.895084 electrons x Angstroem
Tr[quadrupol] -14438.570326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023439 eV
added-field ion interaction -71.627271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80367E+00 rms(broyden)= 0.80366E+00
rms(prec ) = 0.85646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0186
14.2058 3.3446 3.3446 1.8495 1.8495 1.4944 1.4944 0.9549 0.9549 1.0832
1.0832 0.9112 0.9112 0.6094 0.6094 0.7359 0.7359 0.5902 0.5902 0.6231
0.0730 0.0730 0.4355 0.4355 0.4428 0.3794 0.3004 0.3004 0.1288 0.3312
0.3057 0.3057 0.2825 0.2538 0.2538 0.2359 0.1536 0.2071 0.2071 0.1684
0.1765 0.1880 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.00158283
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403327.36251077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33401271
PAW double counting = 61887.88914240 -60266.36179697
entropy T*S EENTRO = 0.02108025
eigenvalues EBANDS = -2143.42008408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39144867 eV
energy without entropy = -411.41252892 energy(sigma->0) = -411.39847542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16141
total energy-change (2. order) : 0.1115815E+00 (-0.6094078E-02)
number of electron 674.0000009 magnetization 8.5169838
augmentation part 199.6911771 magnetization 7.0011880
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.826996 electrons x Angstroem
Tr[quadrupol] -14439.014115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020009 eV
added-field ion interaction -58.776311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80195E+00 rms(broyden)= 0.80195E+00
rms(prec ) = 0.86946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
14.2955 3.3587 3.3587 2.1349 2.1349 1.4859 1.4859 1.1530 1.1530 0.9322
0.9322 0.8640 0.8640 0.7477 0.7477 0.5966 0.5966 0.5995 0.5995 0.5656
0.1090 0.1090 0.4399 0.4399 0.4279 0.4279 0.4223 0.0973 0.3428 0.3128
0.2846 0.2719 0.2719 0.1506 0.2521 0.2521 0.1681 0.1783 0.1842 0.1842
0.1966 0.1966 0.2356 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.85597277
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403326.16322618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54665284
PAW double counting = 61926.48123920 -60305.01250688
entropy T*S EENTRO = 0.02039682
eigenvalues EBANDS = -2157.51552072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27986719 eV
energy without entropy = -411.30026401 energy(sigma->0) = -411.28666613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16977
total energy-change (2. order) : 0.3330280E+00 (-0.9427615E-02)
number of electron 674.0000009 magnetization 10.2499393
augmentation part 199.6943648 magnetization 8.6773773
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.732712 electrons x Angstroem
Tr[quadrupol] -14439.650950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015706 eV
added-field ion interaction -45.516923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84657E+00 rms(broyden)= 0.84656E+00
rms(prec ) = 0.97696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
5.5648 5.5648 2.6604 2.2364 2.2364 1.5490 0.9393 0.9393 0.9857 0.9857
0.8562 0.6680 0.6680 0.6673 0.6673 0.5773 0.5773 0.5028 0.5028 0.4781
0.4781 0.0692 0.0692 0.3818 0.3386 0.1445 0.1445 0.2480 0.2480 0.1609
0.1698 0.3079 0.2970 0.2816 0.1828 0.1991 0.2173 0.2341 0.2487 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.11966270
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403326.88675399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07093319
PAW double counting = 61977.07056063 -60355.68586379
entropy T*S EENTRO = 0.02015727
eigenvalues EBANDS = -2170.16266019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94683923 eV
energy without entropy = -410.96699650 energy(sigma->0) = -410.95355832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17603
total energy-change (2. order) : 0.9074205E+00 (-0.2288656E-01)
number of electron 674.0000009 magnetization 8.6730989
augmentation part 199.6519758 magnetization 6.6500019
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.681446 electrons x Angstroem
Tr[quadrupol] -14440.295245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013585 eV
added-field ion interaction -32.166280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10293E+01 rms(broyden)= 0.10293E+01
rms(prec ) = 0.12457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
5.6834 5.6834 2.6869 2.3381 2.3381 1.5392 0.9221 0.9221 0.9555 0.9555
0.6966 0.6966 0.8516 0.6472 0.6472 0.5675 0.5675 0.5172 0.5172 0.5210
0.5210 0.1597 0.1597 0.0468 0.3822 0.3302 0.2581 0.2581 0.1524 0.1524
0.3067 0.2969 0.2815 0.1714 0.1837 0.1942 0.2068 0.2068 0.2213 0.2516
0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.47242747
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403338.19925095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01334953
PAW double counting = 62026.84248725 -60405.75166260
entropy T*S EENTRO = 0.01200798
eigenvalues EBANDS = -2171.93590235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03941871 eV
energy without entropy = -410.05142669 energy(sigma->0) = -410.04342137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16653
total energy-change (2. order) : 0.5510751E+00 (-0.1230305E-01)
number of electron 674.0000009 magnetization 8.6571229
augmentation part 199.6958467 magnetization 6.8725891
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.645506 electrons x Angstroem
Tr[quadrupol] -14440.821385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012190 eV
added-field ion interaction -22.765998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10573E+01 rms(broyden)= 0.10573E+01
rms(prec ) = 0.13049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8458
5.6987 5.6987 2.7161 2.2932 2.2932 1.5547 0.9162 0.9162 0.9208 0.9208
0.6777 0.6777 0.8697 0.6259 0.6259 0.3440 0.3440 0.5782 0.5782 0.5296
0.5296 0.4891 0.4891 0.0539 0.0539 0.3911 0.1456 0.1456 0.3321 0.2891
0.2891 0.3030 0.1691 0.1729 0.1823 0.2016 0.2197 0.2236 0.2802 0.2802
0.2514 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.87410436
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403328.23667529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21290670
PAW double counting = 62017.39822677 -60396.28809987
entropy T*S EENTRO = 0.01930827
eigenvalues EBANDS = -2190.97523955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.48834366 eV
energy without entropy = -409.50765194 energy(sigma->0) = -409.49477975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12881
total energy-change (2. order) :-0.8124757E-01 (-0.4996999E-03)
number of electron 674.0000009 magnetization 8.7022281
augmentation part 199.6968133 magnetization 6.8662303
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.612393 electrons x Angstroem
Tr[quadrupol] -14440.767553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010972 eV
added-field ion interaction -17.943834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10940E+01 rms(broyden)= 0.10940E+01
rms(prec ) = 0.13675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8515
5.5314 5.5314 2.9694 2.2617 2.2617 1.2357 1.5270 0.9666 0.9666 0.9513
0.9513 0.8696 0.6678 0.6678 0.1778 0.6314 0.6314 0.5693 0.5693 0.5401
0.5401 0.4971 0.4971 0.0202 0.3915 0.2339 0.2339 0.3321 0.2792 0.2792
0.3035 0.1480 0.1480 0.1679 0.1679 0.2882 0.2809 0.1827 0.1989 0.2205
0.2263 0.2503 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.69748737
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403326.56630390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19725643
PAW double counting = 62028.33308618 -60407.24521487
entropy T*S EENTRO = 0.01895160
eigenvalues EBANDS = -2197.51197899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56959123 eV
energy without entropy = -409.58854283 energy(sigma->0) = -409.57590843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12907
total energy-change (2. order) :-0.9143783E-01 (-0.5246237E-03)
number of electron 674.0000009 magnetization 8.5914801
augmentation part 199.6984326 magnetization 6.7003664
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.576694 electrons x Angstroem
Tr[quadrupol] -14440.695523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009730 eV
added-field ion interaction -15.177177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11333E+01 rms(broyden)= 0.11333E+01
rms(prec ) = 0.14317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8603
5.5101 5.5101 3.0269 2.3297 2.3297 1.6796 1.5242 1.0151 1.0151 0.9795
0.9795 0.3167 0.8703 0.6829 0.6829 0.6594 0.6594 0.5779 0.5779 0.5338
0.5338 0.5046 0.5046 0.0309 0.3913 0.2426 0.2426 0.3323 0.2852 0.2852
0.3014 0.2816 0.2816 0.1538 0.1538 0.1749 0.1749 0.1758 0.1857 0.1972
0.2220 0.2304 0.2503 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.46538540
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403323.88199222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16009994
PAW double counting = 62040.56556793 -60419.52585113
entropy T*S EENTRO = 0.01861851
eigenvalues EBANDS = -2202.96998245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66102906 eV
energy without entropy = -409.67964757 energy(sigma->0) = -409.66723523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14180
total energy-change (2. order) : 0.2125519E+00 (-0.1674111E-02)
number of electron 674.0000009 magnetization 8.0975652
augmentation part 199.7088770 magnetization 6.2451839
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.527002 electrons x Angstroem
Tr[quadrupol] -14440.637093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008125 eV
added-field ion interaction -9.152243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11396E+01 rms(broyden)= 0.11396E+01
rms(prec ) = 0.14393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8433
4.8837 4.8837 2.5703 2.3279 2.3279 1.1780 1.1780 0.9872 0.9872 1.0806
1.0806 0.6533 0.6533 0.6831 0.6831 0.6199 0.6199 0.5701 0.4577 0.4577
0.0345 0.4801 0.1340 0.1340 0.3892 0.3769 0.2979 0.2979 0.1474 0.1693
0.1693 0.1828 0.2193 0.2193 0.2159 0.3041 0.2781 0.2781 0.2617 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.49192434
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403311.04550212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.15551248
PAW double counting = 62048.58689300 -60427.60499875
entropy T*S EENTRO = 0.01959710
eigenvalues EBANDS = -2221.55902813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.44847713 eV
energy without entropy = -409.46807423 energy(sigma->0) = -409.45500950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16612
total energy-change (2. order) :-0.5583006E+00 (-0.7374985E-02)
number of electron 674.0000009 magnetization 5.8467970
augmentation part 199.7286939 magnetization 3.9802041
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.406642 electrons x Angstroem
Tr[quadrupol] -14439.907456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004838 eV
added-field ion interaction -5.848731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11994E+01 rms(broyden)= 0.11994E+01
rms(prec ) = 0.15535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
4.9209 4.9209 2.4277 2.4277 2.5707 1.2695 1.2695 1.0043 1.0043 1.1081
1.1081 0.7469 0.7469 0.7022 0.7022 0.5771 0.5771 0.5753 0.4764 0.4764
0.4828 0.4828 0.0314 0.1617 0.1617 0.3432 0.3097 0.3097 0.1486 0.3048
0.1604 0.1691 0.1828 0.1978 0.2204 0.2204 0.2801 0.2801 0.2535 0.2535
0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.79872433
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403292.33068759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76642450
PAW double counting = 62075.68486697 -60454.78520126
entropy T*S EENTRO = 0.01785744
eigenvalues EBANDS = -2243.66588703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00677770 eV
energy without entropy = -410.02463514 energy(sigma->0) = -410.01273018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17334
total energy-change (2. order) :-0.5116730E+00 (-0.1010686E-01)
number of electron 674.0000009 magnetization 5.4282250
augmentation part 199.8212049 magnetization 4.0197270
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.240173 electrons x Angstroem
Tr[quadrupol] -14438.355573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001688 eV
added-field ion interaction -4.887583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12587E+01 rms(broyden)= 0.12587E+01
rms(prec ) = 0.16717E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8361
4.8474 4.8474 2.5041 2.5041 2.6150 1.2302 1.2302 1.0155 1.0155 1.1324
1.1324 0.8130 0.8130 0.6650 0.6650 0.5569 0.5569 0.5749 0.4725 0.4725
0.4835 0.4835 0.0256 0.1987 0.1987 0.3424 0.3068 0.3068 0.3048 0.1497
0.1747 0.1747 0.2817 0.2817 0.2206 0.2206 0.2658 0.2461 0.2461 0.1658
0.1901 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.76302225
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403250.54398400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11487172
PAW double counting = 62079.89878270 -60458.98467793
entropy T*S EENTRO = 0.01422574
eigenvalues EBANDS = -2286.28781615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51845072 eV
energy without entropy = -410.53267645 energy(sigma->0) = -410.52319263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14246
total energy-change (2. order) :-0.4728230E+00 (-0.3632943E-02)
number of electron 674.0000009 magnetization 5.4760333
augmentation part 200.1835956 magnetization 4.9729959
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.199856 electrons x Angstroem
Tr[quadrupol] -14437.780320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001169 eV
added-field ion interaction -4.663425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13947E+01 rms(broyden)= 0.13937E+01
rms(prec ) = 0.17992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8217
4.9352 4.9352 2.4939 2.4939 2.5683 1.2158 1.2158 1.0175 1.0175 1.1539
1.1539 0.7882 0.7882 0.5973 0.5973 0.6553 0.6553 0.0768 0.5497 0.4698
0.4698 0.4818 0.4818 0.2186 0.2186 0.0234 0.3550 0.3177 0.3005 0.3005
0.2821 0.2821 0.1496 0.1723 0.1723 0.2653 0.2461 0.2461 0.2171 0.2171
0.1658 0.1871 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.98769875
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403238.97670114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80086788
PAW double counting = 62084.39046803 -60463.48326976
entropy T*S EENTRO = 0.01234944
eigenvalues EBANDS = -2298.22981183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99127368 eV
energy without entropy = -411.00362311 energy(sigma->0) = -410.99539016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14189
total energy-change (2. order) : 0.1140372E+01 (-0.1292561E-01)
number of electron 674.0000009 magnetization 5.4403936
augmentation part 200.1899485 magnetization 4.9597921
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.203157 electrons x Angstroem
Tr[quadrupol] -14437.739649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001207 eV
added-field ion interaction -4.134305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14012E+01 rms(broyden)= 0.14011E+01
rms(prec ) = 0.17867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
6.2965 4.1058 2.6390 2.4229 2.4229 1.2382 1.2382 1.0267 1.0267 1.1781
1.1781 0.7704 0.7704 0.2132 0.5652 0.5652 0.6802 0.6802 0.5570 0.2403
0.2403 0.0187 0.4712 0.4712 0.4757 0.4757 0.0897 0.3609 0.3609 0.3285
0.1492 0.1660 0.1736 0.1827 0.2072 0.2072 0.2181 0.2181 0.2770 0.2770
0.2900 0.2430 0.2477 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51678055
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403234.66243239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48463152
PAW double counting = 62080.55357083 -60459.64171025
entropy T*S EENTRO = 0.01394020
eigenvalues EBANDS = -2302.62280709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85090167 eV
energy without entropy = -409.86484187 energy(sigma->0) = -409.85554841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) : 0.2175279E-01 (-0.1077442E-03)
number of electron 674.0000009 magnetization 5.3172414
augmentation part 200.1735687 magnetization 4.8129089
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.211663 electrons x Angstroem
Tr[quadrupol] -14437.928638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001311 eV
added-field ion interaction -3.675875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13854E+01 rms(broyden)= 0.13854E+01
rms(prec ) = 0.17695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
3.5404 3.5404 2.2229 2.2229 1.1153 1.1153 1.1743 1.1743 1.1752 1.1752
1.1110 0.6804 0.6804 0.7012 0.7012 0.6052 0.1442 0.1442 0.4834 0.4834
0.1332 0.1332 0.1809 0.1809 0.4321 0.0792 0.3417 0.3417 0.3222 0.3222
0.1505 0.1698 0.1817 0.1868 0.2162 0.2162 0.2856 0.2661 0.2507 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97510675
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403235.98946393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48740769
PAW double counting = 62078.91100956 -60457.99621019
entropy T*S EENTRO = 0.01284014
eigenvalues EBANDS = -2301.73696385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82914888 eV
energy without entropy = -409.84198902 energy(sigma->0) = -409.83342893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16693
total energy-change (2. order) :-0.9700227E+00 (-0.1237455E-01)
number of electron 674.0000009 magnetization 4.8885761
augmentation part 199.8797230 magnetization 3.6868787
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.239369 electrons x Angstroem
Tr[quadrupol] -14438.704986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001676 eV
added-field ion interaction -3.442844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13093E+01 rms(broyden)= 0.13086E+01
rms(prec ) = 0.17531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7160
3.5618 3.5618 2.2957 2.2957 1.0657 1.0657 1.2447 1.2447 1.0766 1.0766
1.0445 0.7118 0.7118 0.7003 0.7003 0.1927 0.1927 0.2499 0.2499 0.5969
0.4855 0.4855 0.0366 0.4711 0.1196 0.1196 0.3376 0.3376 0.3308 0.3308
0.1584 0.1663 0.1843 0.1843 0.2066 0.2267 0.2267 0.2970 0.2855 0.2700
0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.20777254
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403251.84447439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09590381
PAW double counting = 62079.75117545 -60458.93978651
entropy T*S EENTRO = 0.00738333
eigenvalues EBANDS = -2286.58427073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.79917154 eV
energy without entropy = -410.80655487 energy(sigma->0) = -410.80163265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16266
total energy-change (2. order) : 0.6263884E-02 (-0.2534060E-02)
number of electron 674.0000009 magnetization 4.5806490
augmentation part 200.1927632 magnetization 4.2363531
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.210446 electrons x Angstroem
Tr[quadrupol] -14437.841103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001296 eV
added-field ion interaction -4.282632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13863E+01 rms(broyden)= 0.13859E+01
rms(prec ) = 0.17866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
3.6523 3.6523 2.3013 2.3013 1.1339 1.1339 1.3088 1.3088 1.0522 1.0522
0.9695 0.7032 0.7032 0.6960 0.6960 0.1906 0.1906 0.6121 0.2200 0.2200
0.4850 0.4850 0.4820 0.0477 0.3434 0.3434 0.2194 0.2194 0.3284 0.3284
0.1517 0.1517 0.1677 0.1805 0.1805 0.2060 0.2163 0.2436 0.2921 0.2775
0.2775 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36836477
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403234.24467583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83795563
PAW double counting = 62067.32651505 -60446.44398840
entropy T*S EENTRO = 0.01245665
eigenvalues EBANDS = -2303.15666048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.79290766 eV
energy without entropy = -410.80536431 energy(sigma->0) = -410.79705987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14765
total energy-change (2. order) : 0.1334088E+00 (-0.2168170E-02)
number of electron 674.0000009 magnetization 3.3796891
augmentation part 199.9134142 magnetization 2.4809401
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.244102 electrons x Angstroem
Tr[quadrupol] -14438.228442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001743 eV
added-field ion interaction -4.239231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12331E+01 rms(broyden)= 0.12327E+01
rms(prec ) = 0.16361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
3.6941 3.6941 2.3294 2.3294 1.4133 1.4133 1.3813 1.3813 1.0100 1.0100
0.7995 0.7995 0.7618 0.7618 0.6049 0.6049 0.2543 0.2543 0.4649 0.4649
0.5373 0.5373 0.0351 0.1322 0.1322 0.3563 0.3563 0.3772 0.3421 0.3421
0.1505 0.2010 0.2010 0.1672 0.1808 0.1808 0.2982 0.2022 0.2148 0.2458
0.2675 0.2736 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.41131872
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403239.11859453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96593811
PAW double counting = 62055.08854234 -60434.18447129
entropy T*S EENTRO = 0.00700316
eigenvalues EBANDS = -2298.33636036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65949889 eV
energy without entropy = -410.66650205 energy(sigma->0) = -410.66183328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16498
total energy-change (2. order) :-0.1525860E+01 (-0.4125462E-01)
number of electron 674.0000009 magnetization 1.4200372
augmentation part 200.1123237 magnetization 1.2736009
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.253620 electrons x Angstroem
Tr[quadrupol] -14437.985622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001882 eV
added-field ion interaction -5.917935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12350E+01 rms(broyden)= 0.12348E+01
rms(prec ) = 0.16310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
3.1152 3.1152 2.3954 2.3954 1.7501 1.7501 1.4805 1.1597 1.1597 1.0993
1.0993 0.8753 0.8753 0.7045 0.7045 0.6567 0.6567 0.2513 0.2513 0.5951
0.5126 0.5126 0.1103 0.1103 0.0361 0.3930 0.3930 0.3140 0.3140 0.3394
0.3394 0.3015 0.2908 0.2731 0.2535 0.2392 0.1489 0.2185 0.2001 0.2001
0.1674 0.1777 0.1777 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.73247530
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403234.90340745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93144335
PAW double counting = 62035.39000447 -60414.49989005
entropy T*S EENTRO = 0.00357529
eigenvalues EBANDS = -2301.34668454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.18535868 eV
energy without entropy = -412.18893397 energy(sigma->0) = -412.18655044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17196
total energy-change (2. order) :-0.1265576E+01 (-0.7258443E-01)
number of electron 674.0000009 magnetization 3.7606857
augmentation part 199.9905300 magnetization 3.7566243
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.307435 electrons x Angstroem
Tr[quadrupol] -14438.838799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002765 eV
added-field ion interaction -5.339114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11291E+01 rms(broyden)= 0.11290E+01
rms(prec ) = 0.15358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6642
2.9933 1.8567 1.8567 1.9893 1.9893 1.4492 1.2148 1.2148 0.9375 0.9375
0.7567 0.7567 0.6812 0.6812 0.2340 0.2340 0.5588 0.5588 0.4569 0.4441
0.4441 0.1196 0.1196 0.0233 0.3778 0.3778 0.3147 0.3147 0.1486 0.1669
0.1752 0.3000 0.2009 0.2009 0.2812 0.2321 0.2321 0.2481 0.2481 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.31041356
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403239.95872034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25163991
PAW double counting = 62002.42789377 -60381.49956846
entropy T*S EENTRO = -0.00165862
eigenvalues EBANDS = -2297.48805912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45093434 eV
energy without entropy = -413.44927572 energy(sigma->0) = -413.45038147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17804
total energy-change (2. order) :-0.1487417E+01 (-0.6348329E-01)
number of electron 674.0000009 magnetization 2.6347702
augmentation part 200.1630509 magnetization 2.4633729
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.236214 electrons x Angstroem
Tr[quadrupol] -14438.711686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001632 eV
added-field ion interaction -1.987909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13817E+01 rms(broyden)= 0.13814E+01
rms(prec ) = 0.18994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
3.0094 2.4027 2.4027 1.9532 1.9532 1.3434 1.3029 1.3029 0.9095 0.9095
0.7290 0.7290 0.7173 0.7173 0.5853 0.5853 0.1832 0.1832 0.5287 0.5287
0.1233 0.1233 0.0285 0.4259 0.3717 0.3526 0.3526 0.1499 0.2919 0.2919
0.1670 0.1753 0.2004 0.2004 0.2205 0.2205 0.2856 0.2784 0.2784 0.2391
0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66275099
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403256.82700463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24539684
PAW double counting = 62087.65354932 -60466.79354053
entropy T*S EENTRO = 0.00479284
eigenvalues EBANDS = -2285.39142083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93835106 eV
energy without entropy = -414.94314391 energy(sigma->0) = -414.93994868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17797
total energy-change (2. order) : 0.9957408E+00 (-0.1816130E-01)
number of electron 674.0000009 magnetization 1.8289120
augmentation part 199.7575157 magnetization 1.0922765
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.449196 electrons x Angstroem
Tr[quadrupol] -14439.610043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005903 eV
added-field ion interaction -1.099832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97833E+00 rms(broyden)= 0.97714E+00
rms(prec ) = 0.13088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6928
3.1495 2.5722 2.5722 1.9569 1.9569 1.4199 1.4199 1.1764 0.9291 0.9291
0.8410 0.8410 0.6572 0.6572 0.5981 0.5981 0.1719 0.1719 0.5337 0.5337
0.1070 0.1070 0.4659 0.0346 0.4027 0.4027 0.3420 0.3420 0.1500 0.2696
0.2696 0.1667 0.1754 0.2019 0.1941 0.2225 0.2225 0.2789 0.2789 0.2851
0.2518 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54655736
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403268.68228983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15729721
PAW double counting = 61999.09768750 -60378.13534944
entropy T*S EENTRO = 0.00881483
eigenvalues EBANDS = -2273.44245289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94261031 eV
energy without entropy = -413.95142513 energy(sigma->0) = -413.94554858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16680
total energy-change (2. order) :-0.4606597E+00 (-0.8524210E-02)
number of electron 674.0000009 magnetization 1.2094455
augmentation part 199.7867502 magnetization 0.5897116
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.451034 electrons x Angstroem
Tr[quadrupol] -14439.293855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005952 eV
added-field ion interaction -6.487214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92616E+00 rms(broyden)= 0.92611E+00
rms(prec ) = 0.12391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
3.2381 2.6964 2.6964 1.9514 1.9514 1.4346 1.4346 1.2596 0.9610 0.9610
0.9026 0.9026 0.6324 0.6324 0.1810 0.1810 0.6147 0.6147 0.5928 0.5928
0.5299 0.1147 0.1147 0.0305 0.4315 0.3983 0.3983 0.3548 0.1500 0.2920
0.2920 0.1668 0.1759 0.1948 0.2005 0.2229 0.2229 0.2339 0.2339 0.3092
0.2836 0.2836 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.15912712
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403255.73529763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67763691
PAW double counting = 61979.36174381 -60358.41699916
entropy T*S EENTRO = 0.00747705
eigenvalues EBANDS = -2280.96408300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40326996 eV
energy without entropy = -414.41074700 energy(sigma->0) = -414.40576231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16642
total energy-change (2. order) :-0.3044576E+00 (-0.1287569E-01)
number of electron 674.0000009 magnetization 1.0949701
augmentation part 199.8118414 magnetization 0.5495154
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.448204 electrons x Angstroem
Tr[quadrupol] -14438.572975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005877 eV
added-field ion interaction -9.121064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85901E+00 rms(broyden)= 0.85901E+00
rms(prec ) = 0.11465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
3.3215 2.7430 2.7430 1.8080 1.8080 1.5219 1.5219 1.3605 0.9972 0.9972
1.0068 1.0068 0.7381 0.7381 0.1927 0.1927 0.6306 0.6306 0.6356 0.6356
0.4842 0.4842 0.0225 0.1356 0.1356 0.4144 0.4144 0.3517 0.3517 0.1503
0.3087 0.3087 0.1669 0.1781 0.1879 0.2007 0.2232 0.2232 0.2831 0.2831
0.2313 0.2313 0.2501 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.52535108
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403241.40632436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35047041
PAW double counting = 61957.68015631 -60336.66978944
entropy T*S EENTRO = 0.00843762
eigenvalues EBANDS = -2292.70315416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70772760 eV
energy without entropy = -414.71616521 energy(sigma->0) = -414.71054014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16158
total energy-change (2. order) :-0.2699440E+00 (-0.1600895E-01)
number of electron 674.0000009 magnetization 1.1643773
augmentation part 199.8173766 magnetization 0.5724677
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.451653 electrons x Angstroem
Tr[quadrupol] -14438.011704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005968 eV
added-field ion interaction -10.538815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79479E+00 rms(broyden)= 0.79479E+00
rms(prec ) = 0.10541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6692
2.7724 2.7724 2.2097 1.4568 1.4568 1.4304 0.8892 0.8892 0.9482 0.9482
1.0198 1.0198 0.1340 0.1340 0.7175 0.6136 0.6136 0.6379 0.0169 0.5363
0.5363 0.3691 0.3691 0.4218 0.1918 0.1918 0.3592 0.3592 0.1530 0.1667
0.1726 0.1979 0.2138 0.2138 0.2705 0.2705 0.2937 0.2735 0.2735 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.10750986
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403231.91454465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13040128
PAW double counting = 61945.94946454 -60324.86115454
entropy T*S EENTRO = 0.01045207
eigenvalues EBANDS = -2300.90692514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97767162 eV
energy without entropy = -414.98812369 energy(sigma->0) = -414.98115564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15494
total energy-change (2. order) :-0.1379048E+00 (-0.9966343E-02)
number of electron 674.0000009 magnetization 1.2496021
augmentation part 199.8242997 magnetization 0.5858919
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.421068 electrons x Angstroem
Tr[quadrupol] -14437.190128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005187 eV
added-field ion interaction -11.081467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74796E+00 rms(broyden)= 0.74796E+00
rms(prec ) = 0.98645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
2.8604 2.8604 2.2634 1.4733 1.4733 1.3897 1.2350 0.9156 0.9156 0.9737
0.9737 0.7383 0.7383 0.7085 0.6352 0.6352 0.1362 0.1362 0.5857 0.5857
0.0159 0.3927 0.3927 0.1899 0.1899 0.3793 0.3793 0.3653 0.3183 0.3183
0.1538 0.1685 0.1667 0.1963 0.2069 0.2069 0.2619 0.2619 0.2860 0.2641
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.56563904
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403214.90842237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92637733
PAW double counting = 61941.73871849 -60320.62391022
entropy T*S EENTRO = 0.01356808
eigenvalues EBANDS = -2317.33467169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11557639 eV
energy without entropy = -415.12914447 energy(sigma->0) = -415.12009908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13469
total energy-change (2. order) :-0.3737052E-01 (-0.1843786E-02)
number of electron 674.0000009 magnetization 1.2960820
augmentation part 200.0420943 magnetization 1.1584328
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.397651 electrons x Angstroem
Tr[quadrupol] -14436.777521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004626 eV
added-field ion interaction -10.465194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69493E+00 rms(broyden)= 0.69428E+00
rms(prec ) = 0.93318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
2.8724 2.8724 2.2532 1.4646 1.4646 1.4423 1.3007 0.9869 0.9869 0.9469
0.9469 0.7368 0.7368 0.7082 0.6332 0.6332 0.5923 0.5923 0.1011 0.1011
0.2057 0.2057 0.0219 0.4330 0.4330 0.3589 0.3589 0.3471 0.3226 0.3226
0.1521 0.1705 0.1661 0.1883 0.2012 0.2012 0.2598 0.2598 0.2859 0.2110
0.2642 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.18247296
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403205.42264106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86177996
PAW double counting = 61940.21139399 -60319.09469432
entropy T*S EENTRO = 0.00025268
eigenvalues EBANDS = -2327.39863607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15294691 eV
energy without entropy = -415.15319959 energy(sigma->0) = -415.15303113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12619
total energy-change (2. order) :-0.7091087E-01 (-0.1294218E-02)
number of electron 674.0000009 magnetization 1.3013341
augmentation part 200.1903250 magnetization 1.5174487
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.388076 electrons x Angstroem
Tr[quadrupol] -14436.607837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004406 eV
added-field ion interaction -10.213191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73579E+00 rms(broyden)= 0.73531E+00
rms(prec ) = 0.96874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
2.9008 2.9008 2.2576 1.4625 1.4625 1.0577 1.0577 1.3661 1.3661 0.9656
0.9656 0.2309 0.8002 0.7100 0.7100 0.6331 0.6331 0.5943 0.5943 0.3138
0.3138 0.0026 0.4515 0.4515 0.0672 0.2111 0.2111 0.3304 0.3304 0.3472
0.1518 0.3350 0.1661 0.1722 0.1979 0.1979 0.3023 0.2771 0.2771 0.2107
0.2706 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.43469512
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403201.77758862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82418543
PAW double counting = 61940.45243307 -60319.33554196
entropy T*S EENTRO = 0.00427418
eigenvalues EBANDS = -2331.33343996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22385778 eV
energy without entropy = -415.22813196 energy(sigma->0) = -415.22528251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11174
total energy-change (2. order) : 0.9004772E-01 (-0.2192593E-03)
number of electron 674.0000009 magnetization 1.3381757
augmentation part 200.1947609 magnetization 1.5622292
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.386908 electrons x Angstroem
Tr[quadrupol] -14436.796883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004379 eV
added-field ion interaction -7.873674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73736E+00 rms(broyden)= 0.73734E+00
rms(prec ) = 0.97039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6611
2.7755 2.7755 2.3121 1.1740 1.1740 1.3532 1.3532 1.3915 1.3915 0.9561
0.9561 0.3749 0.8114 0.7507 0.7507 0.6226 0.6226 0.3193 0.3193 0.5790
0.5790 0.4599 0.4599 0.0111 0.2730 0.2730 0.3286 0.3286 0.1099 0.1099
0.3472 0.3313 0.3106 0.2763 0.2763 0.2711 0.1515 0.2538 0.2013 0.2013
0.2283 0.2016 0.1664 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.77423935
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403201.49298897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89728976
PAW double counting = 61940.29957700 -60319.18244485
entropy T*S EENTRO = 0.00456815
eigenvalues EBANDS = -2333.94117545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13381006 eV
energy without entropy = -415.13837821 energy(sigma->0) = -415.13533278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.1011025E-01 (-0.7478647E-04)
number of electron 674.0000009 magnetization 0.5294237
augmentation part 200.2136323 magnetization 0.7943399
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.383400 electrons x Angstroem
Tr[quadrupol] -14436.922154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004300 eV
added-field ion interaction -6.658360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75660E+00 rms(broyden)= 0.75658E+00
rms(prec ) = 0.99345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5874
2.3778 1.7222 1.3491 1.3491 1.3335 1.3335 1.2885 1.0555 1.0555 0.3896
0.3896 0.7860 0.4437 0.4437 0.6239 0.6239 0.6128 0.6128 0.2079 0.2079
0.0537 0.4631 0.4198 0.4198 0.1088 0.3664 0.3664 0.2431 0.2431 0.3499
0.2996 0.1671 0.1671 0.1820 0.2793 0.2659 0.2417 0.2072 0.2235 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.98963162
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403202.01174933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91053070
PAW double counting = 61944.13404556 -60323.02320728
entropy T*S EENTRO = 0.00626029
eigenvalues EBANDS = -2334.65655683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14392032 eV
energy without entropy = -415.15018061 energy(sigma->0) = -415.14600708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.4426996E+00 (-0.4061056E-01)
number of electron 674.0000009 magnetization 0.6576232
augmentation part 199.8395648 magnetization -0.0970178
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.709640 electrons x Angstroem
Tr[quadrupol] -14436.978750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014733 eV
added-field ion interaction -16.558662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45149E+00 rms(broyden)= 0.44814E+00
rms(prec ) = 0.52388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
2.3592 1.7382 1.4303 1.4303 1.3281 1.3281 1.2742 1.1135 1.1135 0.5891
0.5891 0.7698 0.6443 0.6443 0.6149 0.6149 0.4277 0.4277 0.1847 0.1847
0.0601 0.0601 0.4605 0.4333 0.3838 0.3838 0.3555 0.3555 0.3498 0.1447
0.1656 0.1656 0.2890 0.1845 0.2687 0.2524 0.2524 0.2239 0.2239 0.2290
0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.07889803
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403203.24279416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48299883
PAW double counting = 61802.66679880 -60181.23499169
entropy T*S EENTRO = 0.01363964
eigenvalues EBANDS = -2323.85829434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58661993 eV
energy without entropy = -415.60025957 energy(sigma->0) = -415.59116648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16993
total energy-change (2. order) :-0.4038926E+00 (-0.3768517E-02)
number of electron 674.0000009 magnetization 0.6040418
augmentation part 199.8422116 magnetization -0.1754023
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.658488 electrons x Angstroem
Tr[quadrupol] -14435.920730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012685 eV
added-field ion interaction -25.188536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43090E+00 rms(broyden)= 0.43077E+00
rms(prec ) = 0.50337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6094
2.3980 1.7287 1.4871 1.4871 1.4218 1.4218 1.3535 1.1058 1.1058 0.8003
0.8003 0.7947 0.6431 0.6431 0.5922 0.5922 0.6218 0.6218 0.1460 0.1460
0.0589 0.0589 0.3232 0.3232 0.4332 0.4071 0.3466 0.3466 0.3694 0.3477
0.1664 0.1718 0.1854 0.2147 0.2147 0.2027 0.2027 0.2973 0.2277 0.2654
0.2654 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.45107145
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403190.25391309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99447797
PAW double counting = 61809.36491351 -60187.94756298
entropy T*S EENTRO = 0.01327678
eigenvalues EBANDS = -2328.11990118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99051257 eV
energy without entropy = -416.00378935 energy(sigma->0) = -415.99493816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16410
total energy-change (2. order) : 0.8677462E-01 (-0.2815606E-02)
number of electron 674.0000009 magnetization 0.5071667
augmentation part 199.8532983 magnetization -0.2774536
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.583501 electrons x Angstroem
Tr[quadrupol] -14434.844698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009961 eV
added-field ion interaction -25.802019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42177E+00 rms(broyden)= 0.42176E+00
rms(prec ) = 0.49016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6099
2.1248 1.7969 1.7969 1.5656 1.4543 1.2770 1.2770 0.9510 0.9510 0.9780
0.9780 0.7286 0.7286 0.7933 0.6216 0.6216 0.2292 0.2292 0.6080 0.6080
0.0560 0.0560 0.2756 0.2756 0.4457 0.4457 0.3954 0.3508 0.3508 0.3552
0.1416 0.3086 0.1673 0.1740 0.1812 0.2058 0.2343 0.2343 0.2313 0.2313
0.2491 0.2631 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.84031310
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403169.20811746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88093606
PAW double counting = 61813.26961279 -60191.87388515
entropy T*S EENTRO = 0.01319713
eigenvalues EBANDS = -2348.33291936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90373795 eV
energy without entropy = -415.91693508 energy(sigma->0) = -415.90813699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16615
total energy-change (2. order) : 0.2044637E+00 (-0.4723724E-02)
number of electron 674.0000009 magnetization 0.2864447
augmentation part 199.8672290 magnetization -0.5166771
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.502316 electrons x Angstroem
Tr[quadrupol] -14433.545162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007382 eV
added-field ion interaction -26.708254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42684E+00 rms(broyden)= 0.42684E+00
rms(prec ) = 0.49054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6230
2.1132 1.9076 1.9076 1.3669 1.3669 1.5631 1.4191 1.2257 1.2257 0.9649
0.9649 0.4186 0.4186 0.8359 0.5237 0.5237 0.6498 0.6498 0.5327 0.5327
0.4924 0.4924 0.0655 0.0655 0.1544 0.1544 0.4310 0.4310 0.3477 0.3477
0.3438 0.1667 0.1715 0.2338 0.2338 0.1835 0.2067 0.2211 0.2211 0.2922
0.2579 0.2579 0.2538 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.93665640
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403144.28178087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83381258
PAW double counting = 61816.85132730 -60195.45811295
entropy T*S EENTRO = 0.01366210
eigenvalues EBANDS = -2372.10196379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69927429 eV
energy without entropy = -415.71293639 energy(sigma->0) = -415.70382832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16270
total energy-change (2. order) : 0.4768193E-01 (-0.4394826E-02)
number of electron 674.0000009 magnetization 0.3400830
augmentation part 200.2703371 magnetization 0.5321747
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.458586 electrons x Angstroem
Tr[quadrupol] -14432.777477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006152 eV
added-field ion interaction -27.119631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23701E+00 rms(broyden)= 0.23141E+00
rms(prec ) = 0.23360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
2.0214 2.0214 1.5567 1.5567 1.3437 1.3437 1.1250 1.1250 0.8529 0.8529
0.6201 0.6201 0.7847 0.7617 0.6059 0.6059 0.5462 0.5462 0.5471 0.0608
0.0608 0.1049 0.1049 0.3736 0.3736 0.4198 0.3550 0.3251 0.3251 0.1733
0.1733 0.1898 0.3109 0.2993 0.2179 0.2672 0.2516 0.2516 0.2338 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.52650882
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403129.11162275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83915678
PAW double counting = 61822.48791243 -60201.09057740
entropy T*S EENTRO = 0.00032309
eigenvalues EBANDS = -2386.81041828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65159236 eV
energy without entropy = -415.65191545 energy(sigma->0) = -415.65170006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16865
total energy-change (2. order) :-0.3819739E-01 (-0.8499199E-02)
number of electron 674.0000009 magnetization 0.3394545
augmentation part 200.2700432 magnetization 0.4599372
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.449942 electrons x Angstroem
Tr[quadrupol] -14432.580049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005923 eV
added-field ion interaction -23.923553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18765E+00 rms(broyden)= 0.18739E+00
rms(prec ) = 0.18964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6162
1.8836 1.8836 1.7045 1.7045 1.3832 1.3832 1.1051 1.1051 0.7482 0.7482
0.8363 0.8363 0.8129 0.7756 0.5787 0.5787 0.5652 0.5652 0.5937 0.3963
0.3963 0.1032 0.1032 0.0575 0.0575 0.4144 0.3761 0.3442 0.3442 0.1790
0.1790 0.3151 0.1953 0.2395 0.2395 0.2172 0.2770 0.2770 0.2739 0.2468
0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.72281662
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403124.12244528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83237461
PAW double counting = 61824.81326478 -60203.41230322
entropy T*S EENTRO = -0.00079444
eigenvalues EBANDS = -2395.02982777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68978975 eV
energy without entropy = -415.68899531 energy(sigma->0) = -415.68952493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13669
total energy-change (2. order) : 0.4814755E-01 (-0.3063492E-03)
number of electron 674.0000009 magnetization 0.3507370
augmentation part 200.2713646 magnetization 0.4675171
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.445363 electrons x Angstroem
Tr[quadrupol] -14432.606375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005803 eV
added-field ion interaction -22.351278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18584E+00 rms(broyden)= 0.18583E+00
rms(prec ) = 0.18785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6251
2.2222 1.8236 1.8236 1.4852 1.4000 1.4000 1.2188 1.2188 0.9301 0.9301
0.8058 0.8058 0.7977 0.7312 0.6652 0.5987 0.5987 0.4101 0.4101 0.5285
0.5285 0.0867 0.0867 0.0425 0.0899 0.4233 0.3675 0.3675 0.3314 0.3314
0.1602 0.1779 0.1828 0.3010 0.3010 0.2404 0.2404 0.2146 0.2146 0.2724
0.2506 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.29521151
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403122.91895879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87800046
PAW double counting = 61826.89049121 -60205.48210359
entropy T*S EENTRO = -0.00060760
eigenvalues EBANDS = -2397.81080035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64164220 eV
energy without entropy = -415.64103460 energy(sigma->0) = -415.64143967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10899
total energy-change (2. order) : 0.1650393E-01 (-0.5606438E-04)
number of electron 674.0000009 magnetization 0.3526879
augmentation part 200.2709941 magnetization 0.4657077
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.446910 electrons x Angstroem
Tr[quadrupol] -14432.676037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005843 eV
added-field ion interaction -21.095473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18508E+00 rms(broyden)= 0.18508E+00
rms(prec ) = 0.18709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
2.2707 1.8304 1.8304 1.4414 1.4414 1.4593 1.2921 1.2921 1.0259 1.0259
0.8926 0.8099 0.7363 0.5699 0.5699 0.6344 0.6344 0.6109 0.6109 0.0273
0.0619 0.0619 0.4941 0.4941 0.1699 0.1699 0.4198 0.3273 0.3273 0.3722
0.3722 0.3140 0.2960 0.2960 0.1704 0.1822 0.1876 0.2571 0.2571 0.2226
0.2226 0.2275 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.55097630
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403123.20322029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89224011
PAW double counting = 61827.76974002 -60206.36155381
entropy T*S EENTRO = -0.00069416
eigenvalues EBANDS = -2398.77975139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62513827 eV
energy without entropy = -415.62444411 energy(sigma->0) = -415.62490689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7326
total energy-change (2. order) : 0.3373174E-02 (-0.3193458E-05)
number of electron 674.0000009 magnetization 0.2981870
augmentation part 200.2712287 magnetization 0.4108478
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.445835 electrons x Angstroem
Tr[quadrupol] -14432.662802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005815 eV
added-field ion interaction -21.044764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18508E+00 rms(broyden)= 0.18508E+00
rms(prec ) = 0.18711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6310
1.7836 1.7836 1.7731 1.6948 1.5126 1.5126 1.2123 1.2123 1.2584 1.1088
1.1088 0.6969 0.6969 0.7973 0.7169 0.6127 0.6127 0.6312 0.6312 0.4561
0.4561 0.0653 0.0653 0.0390 0.4415 0.2139 0.2139 0.3268 0.3268 0.3835
0.3400 0.3400 0.3087 0.1662 0.1784 0.1784 0.1848 0.2931 0.2686 0.2438
0.2438 0.2230 0.2230 0.2280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.60171368
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403122.87168298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89615525
PAW double counting = 61827.80312049 -60206.39532789
entropy T*S EENTRO = -0.00069748
eigenvalues EBANDS = -2399.16217113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62176510 eV
energy without entropy = -415.62106762 energy(sigma->0) = -415.62153260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10973
total energy-change (2. order) : 0.3570366E-02 (-0.5447488E-04)
number of electron 674.0000009 magnetization 0.0370893
augmentation part 200.2693319 magnetization 0.1589224
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.455256 electrons x Angstroem
Tr[quadrupol] -14432.784908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006063 eV
added-field ion interaction -21.489430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18432E+00 rms(broyden)= 0.18432E+00
rms(prec ) = 0.18628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6018
1.9619 1.6661 1.6661 1.4050 1.1581 1.1581 1.1685 1.0332 1.0332 0.9455
0.9455 0.6720 0.6720 0.7163 0.6011 0.6011 0.5546 0.5546 0.5543 0.0684
0.0684 0.0638 0.4485 0.3535 0.3535 0.3169 0.3169 0.2792 0.2792 0.1907
0.1907 0.1704 0.1873 0.1873 0.2110 0.2951 0.2371 0.2725 0.2633 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.15679870
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403125.76960241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89650868
PAW double counting = 61827.35950739 -60205.94741298
entropy T*S EENTRO = -0.00064288
eigenvalues EBANDS = -2395.82047619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61819473 eV
energy without entropy = -415.61755185 energy(sigma->0) = -415.61798044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16107
total energy-change (2. order) :-0.4501789E-01 (-0.3190903E-03)
number of electron 674.0000009 magnetization 0.0438470
augmentation part 200.2608654 magnetization 0.2108720
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.499244 electrons x Angstroem
Tr[quadrupol] -14433.275486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007292 eV
added-field ion interaction -23.565810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18653E+00 rms(broyden)= 0.18653E+00
rms(prec ) = 0.18873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5967
1.9582 1.6678 1.6678 1.4042 1.1406 1.1406 1.1952 1.0223 1.0223 0.7120
0.7120 0.8902 0.8902 0.7230 0.5956 0.5956 0.5938 0.5938 0.5538 0.0736
0.0736 0.0652 0.4449 0.3675 0.3675 0.1055 0.3511 0.3511 0.3401 0.3401
0.1711 0.1823 0.1879 0.1879 0.2253 0.2253 0.2967 0.2697 0.2697 0.2411
0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.07919043
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403137.75696408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85523178
PAW double counting = 61821.16609694 -60199.73215211
entropy T*S EENTRO = -0.00013882
eigenvalues EBANDS = -2381.78160170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66321262 eV
energy without entropy = -415.66307380 energy(sigma->0) = -415.66316635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11361
total energy-change (2. order) : 0.6109925E-02 (-0.1815622E-04)
number of electron 674.0000009 magnetization 0.0983892
augmentation part 200.2591685 magnetization 0.2657733
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.505415 electrons x Angstroem
Tr[quadrupol] -14433.334681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007473 eV
added-field ion interaction -23.857083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18352E+00 rms(broyden)= 0.18352E+00
rms(prec ) = 0.18543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5979
1.9822 1.6598 1.6598 1.2590 1.2590 1.3763 1.2111 0.9449 0.9449 0.9855
0.9855 0.9581 0.7194 0.7194 0.5275 0.5275 0.5901 0.5901 0.5898 0.0278
0.0278 0.1022 0.1022 0.3950 0.3950 0.4413 0.1427 0.3531 0.3531 0.3425
0.3425 0.1684 0.1861 0.1861 0.2019 0.2207 0.2207 0.3189 0.2842 0.2842
0.2729 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.78773635
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403139.39180121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85966650
PAW double counting = 61820.82082144 -60199.39211480
entropy T*S EENTRO = -0.00023968
eigenvalues EBANDS = -2379.84829625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65710269 eV
energy without entropy = -415.65686302 energy(sigma->0) = -415.65702280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13390
total energy-change (2. order) : 0.5569900E-02 (-0.1050926E-03)
number of electron 674.0000009 magnetization 0.1098002
augmentation part 200.2669232 magnetization 0.2640899
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.473071 electrons x Angstroem
Tr[quadrupol] -14432.955773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006547 eV
added-field ion interaction -22.330354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18791E+00 rms(broyden)= 0.18791E+00
rms(prec ) = 0.19012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6282
1.9777 1.9777 1.8407 1.6047 1.6047 1.3753 1.2268 1.0118 1.0118 0.9877
0.9877 0.9825 0.7973 0.5723 0.5723 0.7285 0.5974 0.5974 0.5020 0.5020
0.0176 0.5093 0.4536 0.0482 0.1533 0.1533 0.1059 0.3621 0.3621 0.3171
0.3171 0.3156 0.1687 0.1855 0.1855 0.1994 0.1994 0.2054 0.2365 0.2365
0.2757 0.2757 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.31539086
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403130.00558705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87050026
PAW double counting = 61822.90940067 -60201.47424755
entropy T*S EENTRO = -0.00027488
eigenvalues EBANDS = -2390.77384005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65153279 eV
energy without entropy = -415.65125791 energy(sigma->0) = -415.65144117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13812
total energy-change (2. order) : 0.1003787E-01 (-0.9610693E-04)
number of electron 674.0000009 magnetization 0.1098116
augmentation part 200.2747346 magnetization 0.2623609
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.443616 electrons x Angstroem
Tr[quadrupol] -14432.609283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005757 eV
added-field ion interaction -20.940018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19722E+00 rms(broyden)= 0.19722E+00
rms(prec ) = 0.19982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
2.2158 2.2158 1.6244 1.6244 1.5948 1.3265 1.3265 1.1930 1.1930 1.0109
1.0109 0.9011 0.9011 0.5614 0.5614 0.7240 0.5714 0.5714 0.5536 0.5536
0.2400 0.2400 0.0500 0.0500 0.4949 0.4541 0.0936 0.3731 0.3731 0.3164
0.3164 0.1682 0.1874 0.1874 0.1880 0.2304 0.2304 0.2170 0.2170 0.3196
0.3092 0.2577 0.2777 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.70651730
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403121.25619825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88413977
PAW double counting = 61822.80831976 -60201.36075948
entropy T*S EENTRO = -0.00011341
eigenvalues EBANDS = -2400.93052556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64149492 eV
energy without entropy = -415.64138151 energy(sigma->0) = -415.64145711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7111
total energy-change (2. order) :-0.5093448E-02 (-0.1641165E-05)
number of electron 674.0000009 magnetization 0.2809170
augmentation part 200.2747128 magnetization 0.4334339
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.443587 electrons x Angstroem
Tr[quadrupol] -14432.608676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005757 eV
added-field ion interaction -20.938626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19723E+00 rms(broyden)= 0.19723E+00
rms(prec ) = 0.19983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5921
2.3132 2.3132 1.3722 1.3722 1.0801 1.0801 1.0972 1.0972 0.9514 0.6908
0.6908 0.7884 0.7884 0.7987 0.7123 0.5378 0.5378 0.5209 0.0036 0.0655
0.0655 0.4063 0.4063 0.2182 0.2182 0.0783 0.3557 0.3204 0.3204 0.3065
0.2796 0.2629 0.2629 0.2242 0.2242 0.1620 0.2106 0.1809 0.1845 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.70791012
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403121.24848534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87907055
PAW double counting = 61822.80764688 -60201.36009924
entropy T*S EENTRO = -0.00011975
eigenvalues EBANDS = -2400.93963655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64658837 eV
energy without entropy = -415.64646862 energy(sigma->0) = -415.64654845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13097
total energy-change (2. order) : 0.2989185E-01 (-0.5495369E-04)
number of electron 674.0000009 magnetization 0.2953021
augmentation part 200.2773528 magnetization 0.4190810
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.434706 electrons x Angstroem
Tr[quadrupol] -14432.503525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005528 eV
added-field ion interaction -20.519403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19777E+00 rms(broyden)= 0.19777E+00
rms(prec ) = 0.20074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5882
2.3163 2.3163 1.3666 1.3666 1.0848 1.0848 1.1963 1.0719 0.6816 0.6816
0.9379 0.7904 0.7904 0.7941 0.7135 0.5475 0.5475 0.0022 0.0657 0.0657
0.5138 0.0775 0.2083 0.2083 0.4270 0.4270 0.3624 0.3337 0.3337 0.1599
0.1793 0.1854 0.1854 0.2262 0.2262 0.2125 0.2634 0.2634 0.2793 0.3166
0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.12736129
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403119.22442598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90983028
PAW double counting = 61822.53964754 -60201.07175198
entropy T*S EENTRO = -0.00030948
eigenvalues EBANDS = -2403.40417314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61669652 eV
energy without entropy = -415.61638704 energy(sigma->0) = -415.61659336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8013
total energy-change (2. order) : 0.1760069E-01 (-0.4658306E-05)
number of electron 674.0000009 magnetization 0.2031526
augmentation part 200.2774854 magnetization 0.3241645
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.431700 electrons x Angstroem
Tr[quadrupol] -14432.470890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005452 eV
added-field ion interaction -20.377535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19720E+00 rms(broyden)= 0.19720E+00
rms(prec ) = 0.20013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6009
2.4397 2.4397 1.4344 1.4344 1.2613 1.1191 1.1191 1.0424 1.0424 0.6897
0.6897 0.7952 0.7952 0.7659 0.7659 0.7166 0.5465 0.5465 0.0046 0.0626
0.0626 0.1684 0.1684 0.4441 0.4441 0.0846 0.3575 0.3575 0.3638 0.1638
0.1791 0.1848 0.1848 0.2048 0.2285 0.2285 0.3162 0.3162 0.2579 0.2579
0.2796 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.26930577
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403118.44884972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92860503
PAW double counting = 61822.80799654 -60201.34172042
entropy T*S EENTRO = -0.00035667
eigenvalues EBANDS = -2404.32120130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59909582 eV
energy without entropy = -415.59873916 energy(sigma->0) = -415.59897693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11358
total energy-change (2. order) : 0.2152738E-02 (-0.4021565E-04)
number of electron 674.0000009 magnetization 0.1237399
augmentation part 200.2748976 magnetization 0.2624966
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.447368 electrons x Angstroem
Tr[quadrupol] -14432.647796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005855 eV
added-field ion interaction -21.117118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19698E+00 rms(broyden)= 0.19698E+00
rms(prec ) = 0.19979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6146
2.5167 2.5167 1.4901 1.4901 1.1161 1.1161 1.1775 1.1775 1.0897 0.9221
0.9221 0.6838 0.6838 0.7735 0.7735 0.7178 0.5843 0.5843 0.0085 0.0633
0.0633 0.0548 0.4776 0.2849 0.2849 0.4423 0.3836 0.3836 0.3609 0.1628
0.1628 0.1836 0.1836 0.1884 0.2199 0.2199 0.2917 0.2917 0.3068 0.2583
0.2583 0.2800 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.52931982
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403122.77026369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92752832
PAW double counting = 61822.47451919 -60201.00684566
entropy T*S EENTRO = -0.00023336
eigenvalues EBANDS = -2399.25809266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59694308 eV
energy without entropy = -415.59670973 energy(sigma->0) = -415.59686530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11533
total energy-change (2. order) : 0.5430208E-03 (-0.4206081E-04)
number of electron 674.0000009 magnetization 0.0738705
augmentation part 200.2717817 magnetization 0.2286186
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.462222 electrons x Angstroem
Tr[quadrupol] -14432.812608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006250 eV
added-field ion interaction -21.818246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19747E+00 rms(broyden)= 0.19747E+00
rms(prec ) = 0.20019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6456
3.8008 1.9512 1.9512 1.4224 1.4224 1.3593 1.0465 1.0465 1.0484 0.6755
0.6755 0.9790 0.7819 0.7819 0.8008 0.8008 0.6627 0.6627 0.5194 0.0026
0.0659 0.0659 0.0523 0.4366 0.4366 0.2966 0.2966 0.3820 0.3435 0.3435
0.3477 0.1530 0.1624 0.1830 0.1830 0.1859 0.2222 0.2222 0.2996 0.2775
0.2775 0.2623 0.2623 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.82779638
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403126.91419613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92354451
PAW double counting = 61822.00505268 -60200.53754710
entropy T*S EENTRO = -0.00013524
eigenvalues EBANDS = -2394.40804012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59640006 eV
energy without entropy = -415.59626482 energy(sigma->0) = -415.59635498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9247
total energy-change (2. order) : 0.2639570E-02 (-0.1276272E-04)
number of electron 674.0000009 magnetization 0.8709584
augmentation part 200.2707513 magnetization 1.0355470
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.467836 electrons x Angstroem
Tr[quadrupol] -14432.855095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006403 eV
added-field ion interaction -22.083267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19988E+00 rms(broyden)= 0.19988E+00
rms(prec ) = 0.20262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6181
2.2792 1.9373 1.9373 1.5083 1.2851 1.2851 0.9268 0.9268 0.9889 0.9889
1.0062 0.9579 0.5080 0.5080 0.6654 0.6654 0.5973 0.5458 0.0080 0.0308
0.0834 0.0834 0.4538 0.4538 0.3710 0.3710 0.2939 0.2939 0.1500 0.1641
0.1886 0.1915 0.1915 0.2095 0.3157 0.2434 0.2896 0.2896 0.2647 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.56262270
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403128.10664254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92340938
PAW double counting = 61821.50181547 -60200.03492105
entropy T*S EENTRO = -0.00007161
eigenvalues EBANDS = -2392.94709778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59376049 eV
energy without entropy = -415.59368888 energy(sigma->0) = -415.59373662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17513
total energy-change (2. order) :-0.4312465E-02 (-0.2125242E-02)
number of electron 674.0000009 magnetization 0.8331947
augmentation part 200.2873120 magnetization 0.8339619
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.366396 electrons x Angstroem
Tr[quadrupol] -14431.780834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003927 eV
added-field ion interaction -17.294969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18647E+00 rms(broyden)= 0.18647E+00
rms(prec ) = 0.18997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6144
2.2457 1.8971 1.8971 1.7497 1.2771 1.2771 0.9376 0.9376 1.0401 1.0401
0.9401 0.9401 0.4311 0.4311 0.6465 0.6465 0.5974 0.5452 0.4968 0.4968
0.0103 0.0281 0.1022 0.1022 0.3952 0.3952 0.1295 0.3563 0.3269 0.3269
0.1632 0.1905 0.1905 0.1908 0.1947 0.2756 0.2756 0.2779 0.2585 0.2641
0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.35339586
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403100.86502947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95066965
PAW double counting = 61825.72997268 -60204.27351547
entropy T*S EENTRO = -0.00096122
eigenvalues EBANDS = -2424.99972994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59807296 eV
energy without entropy = -415.59711174 energy(sigma->0) = -415.59775255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16270
total energy-change (2. order) : 0.1338696E-01 (-0.4515411E-03)
number of electron 674.0000009 magnetization 0.8057862
augmentation part 200.2751622 magnetization 0.8098643
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.424284 electrons x Angstroem
Tr[quadrupol] -14432.441582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005267 eV
added-field ion interaction -20.027494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17847E+00 rms(broyden)= 0.17847E+00
rms(prec ) = 0.18121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6280
2.2340 2.0890 1.9520 1.9520 1.2575 1.2575 1.0985 1.0985 0.9614 0.9614
0.9336 0.9336 0.7216 0.7216 0.4545 0.4545 0.5704 0.5704 0.5662 0.4926
0.4842 0.0083 0.0266 0.0989 0.0989 0.3704 0.3704 0.1347 0.3059 0.3059
0.3392 0.3177 0.1632 0.1883 0.1883 0.1897 0.2034 0.2362 0.2811 0.2621
0.2621 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.61953223
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403117.04784866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94124669
PAW double counting = 61823.42363187 -60201.96463211
entropy T*S EENTRO = -0.00094877
eigenvalues EBANDS = -2406.06279221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58468600 eV
energy without entropy = -415.58373723 energy(sigma->0) = -415.58436974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16917
total energy-change (2. order) :-0.3171796E-01 (-0.1009241E-02)
number of electron 674.0000009 magnetization 0.8643692
augmentation part 200.2532289 magnetization 0.8609080
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.517648 electrons x Angstroem
Tr[quadrupol] -14433.494814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007839 eV
added-field ion interaction -24.434519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15926E+00 rms(broyden)= 0.15926E+00
rms(prec ) = 0.16123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6560
2.7085 2.2276 2.0439 2.0439 1.2789 1.2789 1.2128 1.2128 0.9951 0.9951
0.9230 0.9175 0.8051 0.8051 0.5333 0.5333 0.5909 0.5909 0.5570 0.0097
0.0243 0.4787 0.4562 0.4562 0.1002 0.1002 0.3673 0.3673 0.1353 0.3178
0.3178 0.3266 0.1634 0.1877 0.1877 0.1873 0.1935 0.2993 0.2493 0.2493
0.2604 0.2604 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.20993432
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403142.91899376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88986997
PAW double counting = 61821.49741781 -60200.03675000
entropy T*S EENTRO = -0.00119991
eigenvalues EBANDS = -2375.76380735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61640396 eV
energy without entropy = -415.61520405 energy(sigma->0) = -415.61600399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16678
total energy-change (2. order) :-0.5752842E-01 (-0.6315152E-03)
number of electron 674.0000009 magnetization 0.8833203
augmentation part 199.9449224 magnetization 1.5477723
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.578200 electrons x Angstroem
Tr[quadrupol] -14434.103576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009781 eV
added-field ion interaction -29.017930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44251E+00 rms(broyden)= 0.44082E+00
rms(prec ) = 0.48164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6604
2.7274 2.2003 2.2003 2.3357 1.5410 1.5410 1.1942 1.1942 1.0649 1.0649
0.9190 0.5395 0.5395 0.8017 0.8017 0.7145 0.6429 0.5923 0.0408 0.5199
0.4474 0.4474 0.0098 0.0250 0.0590 0.4040 0.4040 0.3535 0.1338 0.3271
0.2930 0.2930 0.2272 0.2272 0.1624 0.1624 0.1776 0.1876 0.1974 0.2957
0.2737 0.2547 0.2606 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.62458202
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403160.03724869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84087439
PAW double counting = 61822.68172301 -60201.21980366
entropy T*S EENTRO = 0.00278526
eigenvalues EBANDS = -2354.07396967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67393238 eV
energy without entropy = -415.67671764 energy(sigma->0) = -415.67486080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12801
total energy-change (2. order) : 0.1140389E+00 (-0.1978191E-03)
number of electron 674.0000009 magnetization 1.1681439
augmentation part 200.0345524 magnetization 1.6333826
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.576160 electrons x Angstroem
Tr[quadrupol] -14434.068478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009712 eV
added-field ion interaction -28.915522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33184E+00 rms(broyden)= 0.33182E+00
rms(prec ) = 0.35900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6595
3.0130 2.0055 2.0055 1.9923 1.5350 1.5350 1.1411 1.1411 0.9458 0.8417
0.8206 0.8206 0.6112 0.6112 0.6365 0.6365 0.0797 0.5148 0.5021 0.5021
0.0031 0.0177 0.3819 0.3819 0.0751 0.3512 0.3200 0.2400 0.2400 0.1747
0.1747 0.1716 0.1973 0.1973 0.2018 0.3098 0.2862 0.2402 0.2628 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.72705887
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403159.57280625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93209800
PAW double counting = 61822.77167059 -60201.30985821
entropy T*S EENTRO = -0.00160636
eigenvalues EBANDS = -2354.61357503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55989344 eV
energy without entropy = -415.55828708 energy(sigma->0) = -415.55935799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16971
total energy-change (2. order) :-0.1450178E+00 (-0.5364080E-02)
number of electron 674.0000009 magnetization 0.9496331
augmentation part 199.8440557 magnetization -0.0221556
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.546034 electrons x Angstroem
Tr[quadrupol] -14432.574053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008723 eV
added-field ion interaction -48.582782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50483E+00 rms(broyden)= 0.50140E+00
rms(prec ) = 0.56464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6540
2.9915 2.0471 2.0471 1.8595 1.5312 1.5312 1.1812 1.1812 0.9382 0.8515
0.6827 0.6827 0.7303 0.7303 0.6429 0.6429 0.0612 0.4136 0.4136 0.0039
0.0178 0.5280 0.4584 0.4584 0.4500 0.0673 0.3537 0.3279 0.1643 0.2975
0.2975 0.2417 0.2417 0.1900 0.1900 0.2590 0.2590 0.2455 0.1900 0.2019
0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.06078828
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403149.42649968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79802598
PAW double counting = 61828.32518020 -60206.86804778
entropy T*S EENTRO = 0.01292928
eigenvalues EBANDS = -2345.11441248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70491124 eV
energy without entropy = -415.71784052 energy(sigma->0) = -415.70922100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16233
total energy-change (2. order) :-0.7523320E-01 (-0.5992465E-03)
number of electron 674.0000009 magnetization 0.6982725
augmentation part 199.8472052 magnetization -0.2412444
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.547360 electrons x Angstroem
Tr[quadrupol] -14431.979301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008765 eV
added-field ion interaction -58.499521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49739E+00 rms(broyden)= 0.49725E+00
rms(prec ) = 0.56019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6580
2.9947 2.0352 2.0352 1.8877 1.5300 1.5300 1.2376 1.2376 0.8050 0.8050
0.9237 0.8508 0.7136 0.7136 0.4992 0.4992 0.0633 0.6351 0.6351 0.0039
0.0183 0.5407 0.4607 0.4607 0.4452 0.0648 0.3670 0.2640 0.2640 0.1535
0.3209 0.3030 0.3030 0.1951 0.1951 0.1846 0.2019 0.2667 0.2667 0.2627
0.2450 0.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.14400628
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403147.12550044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73318915
PAW double counting = 61831.82195848 -60210.37774650
entropy T*S EENTRO = 0.01292509
eigenvalues EBANDS = -2337.49610146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78014444 eV
energy without entropy = -415.79306954 energy(sigma->0) = -415.78445281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15858
total energy-change (2. order) :-0.1039581E+00 (-0.4483866E-03)
number of electron 674.0000009 magnetization 0.4086513
augmentation part 199.8408221 magnetization -0.5166753
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.556261 electrons x Angstroem
Tr[quadrupol] -14431.657674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009052 eV
added-field ion interaction -64.429840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50185E+00 rms(broyden)= 0.50184E+00
rms(prec ) = 0.56623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
3.4075 2.0851 2.0851 1.9899 1.6976 1.4274 1.4274 1.0949 1.0949 0.9466
0.9466 0.8507 0.0673 0.6831 0.6831 0.5134 0.5134 0.6179 0.6179 0.0042
0.0179 0.5500 0.5221 0.5221 0.0654 0.3939 0.3939 0.2783 0.2783 0.1542
0.3429 0.1941 0.1941 0.1844 0.2022 0.2208 0.2338 0.3096 0.3096 0.2592
0.2627 0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.21340056
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403145.90684847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64544006
PAW double counting = 61837.96753682 -60216.53804965
entropy T*S EENTRO = 0.01455590
eigenvalues EBANDS = -2332.78726267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88410250 eV
energy without entropy = -415.89865840 energy(sigma->0) = -415.88895447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17075
total energy-change (2. order) :-0.2990237E+00 (-0.1195862E-02)
number of electron 674.0000009 magnetization 0.1552473
augmentation part 199.8364354 magnetization -0.7241064
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.646792 electrons x Angstroem
Tr[quadrupol] -14433.250103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012239 eV
added-field ion interaction -53.688055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51137E+00 rms(broyden)= 0.51137E+00
rms(prec ) = 0.57392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6936
3.8092 2.1045 2.1045 2.1164 1.7959 1.4636 1.4636 1.1777 1.1777 0.8494
0.8494 0.8805 0.0747 0.7049 0.7049 0.4825 0.4825 0.6666 0.6213 0.6213
0.0041 0.0214 0.5439 0.5040 0.0683 0.4383 0.3715 0.3715 0.1525 0.3102
0.3102 0.3309 0.3309 0.1843 0.1952 0.1952 0.2044 0.2145 0.2303 0.3006
0.2857 0.2746 0.2590 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.95199836
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403166.27337116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52901074
PAW double counting = 61842.47502543 -60221.04696762
entropy T*S EENTRO = 0.01197339
eigenvalues EBANDS = -2323.33792025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18312616 eV
energy without entropy = -416.19509955 energy(sigma->0) = -416.18711729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17170
total energy-change (2. order) :-0.3846416E+00 (-0.2189602E-02)
number of electron 674.0000009 magnetization 0.5306379
augmentation part 199.4242176 magnetization 0.5168865
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.721359 electrons x Angstroem
Tr[quadrupol] -14433.142240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015223 eV
added-field ion interaction -70.638973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82294E+00 rms(broyden)= 0.82136E+00
rms(prec ) = 0.97187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6694
3.1744 1.8191 1.8191 1.8716 1.8716 1.3861 1.1822 1.1822 0.6807 0.6807
0.8668 0.8668 0.7625 0.7625 0.0735 0.6428 0.6428 0.0042 0.0172 0.5534
0.5260 0.5260 0.0770 0.4453 0.3956 0.3956 0.3646 0.1684 0.1684 0.1941
0.1941 0.3205 0.3069 0.3069 0.2937 0.2179 0.2391 0.2489 0.2641 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.99809644
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403182.29813691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45032388
PAW double counting = 61841.88559238 -60220.44179523
entropy T*S EENTRO = 0.04320505
eigenvalues EBANDS = -2290.71217835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56776779 eV
energy without entropy = -416.61097284 energy(sigma->0) = -416.58216947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15552
total energy-change (2. order) : 0.7506453E-01 (-0.4882565E-03)
number of electron 674.0000009 magnetization 0.2137690
augmentation part 199.4223442 magnetization 0.1946497
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.715243 electrons x Angstroem
Tr[quadrupol] -14432.707990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014966 eV
added-field ion interaction -76.442079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81785E+00 rms(broyden)= 0.81779E+00
rms(prec ) = 0.96928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6743
3.3201 1.8847 1.8847 1.9197 1.9197 1.3862 1.1779 1.1779 0.6976 0.6976
0.8728 0.8728 0.8413 0.0735 0.6605 0.6605 0.6273 0.5971 0.5971 0.0045
0.0192 0.5587 0.0756 0.4430 0.4118 0.4118 0.3544 0.3439 0.3439 0.1722
0.1722 0.1899 0.1899 0.2897 0.2897 0.2169 0.2834 0.2384 0.2655 0.2548
0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1277.19524684
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403179.78017462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45661149
PAW double counting = 61843.69257992 -60222.24037584
entropy T*S EENTRO = 0.04414031
eigenvalues EBANDS = -2287.36785632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49270326 eV
energy without entropy = -416.53684357 energy(sigma->0) = -416.50741670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16421
total energy-change (2. order) :-0.2737603E+00 (-0.9071460E-03)
number of electron 674.0000009 magnetization -0.0222543
augmentation part 199.4151831 magnetization -0.0394923
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.759190 electrons x Angstroem
Tr[quadrupol] -14432.761126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016862 eV
added-field ion interaction -85.669253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82102E+00 rms(broyden)= 0.82102E+00
rms(prec ) = 0.97381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
3.8144 1.9828 1.9828 1.9498 1.9498 1.4267 1.1783 1.1783 0.9212 0.9212
0.9394 0.7283 0.7283 0.0749 0.7171 0.7171 0.0044 0.0289 0.5770 0.5770
0.6139 0.5576 0.0770 0.4432 0.4432 0.4618 0.3647 0.1998 0.1998 0.1764
0.1764 0.3329 0.3329 0.1936 0.2893 0.2893 0.2338 0.2338 0.2410 0.2687
0.2687 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1267.96617764
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403189.76527793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40710172
PAW double counting = 61843.38187359 -60221.92893910
entropy T*S EENTRO = 0.04403638
eigenvalues EBANDS = -2268.37856081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76646356 eV
energy without entropy = -416.81049994 energy(sigma->0) = -416.78114236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16311
total energy-change (2. order) :-0.3167887E+00 (-0.6565272E-03)
number of electron 674.0000009 magnetization 0.0122621
augmentation part 199.4050228 magnetization -0.0020403
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.809545 electrons x Angstroem
Tr[quadrupol] -14432.903257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019173 eV
added-field ion interaction -93.766845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82694E+00 rms(broyden)= 0.82694E+00
rms(prec ) = 0.98089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6866
3.8905 1.9457 1.9457 1.9291 1.9291 1.4471 1.1331 1.1088 1.1088 0.9875
0.9875 0.8136 0.8136 0.6973 0.6973 0.0750 0.5344 0.5344 0.5573 0.5573
0.0044 0.4429 0.4429 0.0528 0.0766 0.4603 0.1998 0.1998 0.3738 0.1682
0.3348 0.3348 0.3404 0.1834 0.1941 0.2074 0.2834 0.2834 0.2292 0.2420
0.2547 0.2547 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1259.86627480
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403202.10140621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35985443
PAW double counting = 61840.24822732 -60218.80295639
entropy T*S EENTRO = 0.04444904
eigenvalues EBANDS = -2248.20482023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08325227 eV
energy without entropy = -417.12770131 energy(sigma->0) = -417.09806862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14023
total energy-change (2. order) : 0.7285930E-01 (-0.2361791E-03)
number of electron 674.0000009 magnetization 0.1475527
augmentation part 199.4066287 magnetization 0.1350706
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.792113 electrons x Angstroem
Tr[quadrupol] -14432.701058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018356 eV
added-field ion interaction -91.747828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82046E+00 rms(broyden)= 0.82046E+00
rms(prec ) = 0.97408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7041
3.1155 2.9043 2.1902 2.0152 2.0152 1.3903 1.2122 1.2122 1.2174 0.8870
0.8870 0.8866 0.8866 0.0750 0.5725 0.5725 0.6609 0.6609 0.4947 0.4947
0.5673 0.5673 0.0041 0.0286 0.0710 0.4606 0.4606 0.4270 0.1551 0.3377
0.3161 0.3161 0.1808 0.3106 0.1926 0.2145 0.2145 0.2942 0.2873 0.2447
0.2447 0.2340 0.2494 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1261.88610806
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403196.62824327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32095287
PAW double counting = 61841.58265398 -60220.15183816
entropy T*S EENTRO = 0.04440302
eigenvalues EBANDS = -2255.57155444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01039297 eV
energy without entropy = -417.05479599 energy(sigma->0) = -417.02519398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14952
total energy-change (2. order) : 0.1540790E+00 (-0.2644687E-03)
number of electron 674.0000009 magnetization 0.4585638
augmentation part 199.4113252 magnetization 0.4447245
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.763171 electrons x Angstroem
Tr[quadrupol] -14432.265838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017039 eV
added-field ion interaction -90.672514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81195E+00 rms(broyden)= 0.81195E+00
rms(prec ) = 0.96515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6628
2.3934 2.3934 2.0489 1.5454 1.5454 1.4335 1.4335 1.1022 0.9098 0.9098
0.8256 0.8256 0.8020 0.7138 0.5847 0.5847 0.0579 0.5874 0.5024 0.5024
0.0040 0.0224 0.0734 0.4135 0.4135 0.3564 0.3316 0.3316 0.3132 0.2883
0.2883 0.1830 0.1879 0.1914 0.2160 0.2160 0.2241 0.2454 0.2574 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1262.96273962
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403188.38691832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30323816
PAW double counting = 61841.46408207 -60220.03821230
entropy T*S EENTRO = 0.04418116
eigenvalues EBANDS = -2264.71254932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85631399 eV
energy without entropy = -416.90049515 energy(sigma->0) = -416.87104104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17031
total energy-change (2. order) : 0.5137094E+00 (-0.1753177E-02)
number of electron 674.0000009 magnetization 0.3557015
augmentation part 199.8144532 magnetization -0.5530495
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.666829 electrons x Angstroem
Tr[quadrupol] -14431.652698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013009 eV
added-field ion interaction -79.226146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52947E+00 rms(broyden)= 0.52710E+00
rms(prec ) = 0.59108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
2.4308 2.4308 2.1163 1.5154 1.5154 1.4600 1.4600 1.1018 0.9507 0.9507
0.8213 0.8213 0.8146 0.7101 0.0627 0.5515 0.5515 0.6066 0.5210 0.5210
0.0035 0.0216 0.0777 0.4144 0.4144 0.3533 0.3533 0.3338 0.3131 0.2219
0.2219 0.2475 0.2475 0.2091 0.1914 0.1849 0.1857 0.2477 0.2507 0.2664
0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.41313785
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403164.71511014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33060947
PAW double counting = 61844.01107663 -60222.58844416
entropy T*S EENTRO = 0.01226046
eigenvalues EBANDS = -2299.31325962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34260456 eV
energy without entropy = -416.35486502 energy(sigma->0) = -416.34669138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13206
total energy-change (2. order) :-0.3974978E-01 (-0.2642491E-03)
number of electron 674.0000009 magnetization 0.3279365
augmentation part 199.6598268 magnetization -0.2164398
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.673742 electrons x Angstroem
Tr[quadrupol] -14431.679588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013280 eV
added-field ion interaction -80.047480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59937E+00 rms(broyden)= 0.59929E+00
rms(prec ) = 0.70253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
2.5411 2.5411 2.1758 1.5100 1.5100 1.4581 1.4581 1.1361 1.0069 1.0069
0.8306 0.8306 0.8250 0.0671 0.7149 0.5006 0.5006 0.5683 0.5683 0.5839
0.0050 0.0271 0.0700 0.4385 0.4385 0.3998 0.3998 0.3811 0.1855 0.1855
0.1915 0.2069 0.2276 0.2276 0.3386 0.3191 0.2948 0.2948 0.2830 0.2475
0.2526 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.59153245
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403165.56015450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31000512
PAW double counting = 61844.08862025 -60222.65619002
entropy T*S EENTRO = 0.01388114
eigenvalues EBANDS = -2297.67717373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38235434 eV
energy without entropy = -416.39623548 energy(sigma->0) = -416.38698138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11975
total energy-change (2. order) : 0.3306411E-01 (-0.4424290E-04)
number of electron 674.0000009 magnetization 0.2692135
augmentation part 199.8072962 magnetization -0.6076344
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.660202 electrons x Angstroem
Tr[quadrupol] -14431.568694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012752 eV
added-field ion interaction -78.438758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53635E+00 rms(broyden)= 0.53609E+00
rms(prec ) = 0.60153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6882
2.7125 2.7125 2.1506 1.6750 1.6750 1.4419 1.4419 1.1078 1.0819 1.0819
0.8295 0.8295 0.8395 0.7872 0.7872 0.0599 0.7069 0.5598 0.5598 0.0051
0.0325 0.5225 0.4819 0.4819 0.0702 0.4082 0.3878 0.3878 0.3431 0.3296
0.1863 0.1863 0.1885 0.2069 0.2350 0.2350 0.3031 0.2760 0.2760 0.2796
0.2506 0.2506 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.20078282
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403161.39834937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29566809
PAW double counting = 61844.66743069 -60223.22539889
entropy T*S EENTRO = 0.01226041
eigenvalues EBANDS = -2303.40880894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34929023 eV
energy without entropy = -416.36155064 energy(sigma->0) = -416.35337703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13802
total energy-change (2. order) : 0.6090995E-01 (-0.2024573E-03)
number of electron 674.0000009 magnetization 0.2015323
augmentation part 199.8527523 magnetization -0.7005753
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.643948 electrons x Angstroem
Tr[quadrupol] -14431.424201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012131 eV
added-field ion interaction -76.507621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51815E+00 rms(broyden)= 0.51810E+00
rms(prec ) = 0.57239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6969
2.8279 2.8279 1.9183 1.5914 1.5914 1.6978 1.4766 1.4766 1.2583 0.9555
0.9555 0.8525 0.8525 0.7583 0.7583 0.5794 0.5794 0.0499 0.6769 0.0050
0.0338 0.5387 0.4884 0.4884 0.0697 0.4889 0.4038 0.3428 0.3428 0.3479
0.3065 0.3065 0.1891 0.1891 0.1874 0.2404 0.2404 0.2083 0.2949 0.2684
0.2684 0.2303 0.2501 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1277.13253989
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403156.38020211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28448351
PAW double counting = 61845.64261999 -60224.19323058
entropy T*S EENTRO = 0.01256959
eigenvalues EBANDS = -2310.29428552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28838028 eV
energy without entropy = -416.30094987 energy(sigma->0) = -416.29257014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13631
total energy-change (2. order) : 0.1788748E-01 (-0.1334230E-03)
number of electron 674.0000009 magnetization 0.2177410
augmentation part 200.1549792 magnetization 0.0376113
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.628946 electrons x Angstroem
Tr[quadrupol] -14431.921422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011573 eV
added-field ion interaction -61.589386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11852E+00 rms(broyden)= 0.11151E+00
rms(prec ) = 0.12223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
2.5855 2.5855 1.6894 1.6894 1.6768 1.6768 1.1615 1.1615 0.9410 0.9410
0.8644 0.7771 0.7771 0.0722 0.6368 0.6368 0.6320 0.6320 0.5896 0.0060
0.0335 0.0912 0.4753 0.4518 0.3458 0.3458 0.3760 0.3388 0.1852 0.1948
0.2191 0.2191 0.2248 0.2248 0.2406 0.3020 0.3020 0.2713 0.2713 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.05133427
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403151.23414640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27029785
PAW double counting = 61845.90914776 -60224.45351407
entropy T*S EENTRO = -0.00202007
eigenvalues EBANDS = -2330.31871708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27049279 eV
energy without entropy = -416.26847272 energy(sigma->0) = -416.26981944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16989
total energy-change (2. order) :-0.3367831E+00 (-0.1550242E-02)
number of electron 674.0000009 magnetization 0.0734441
augmentation part 199.4174060 magnetization 0.0572205
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.718228 electrons x Angstroem
Tr[quadrupol] -14433.304724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015092 eV
added-field ion interaction -57.474752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80638E+00 rms(broyden)= 0.80401E+00
rms(prec ) = 0.95979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
2.8748 2.2054 1.7562 1.7562 1.7174 1.5675 1.1134 1.1134 1.1169 1.1169
0.8238 0.8238 0.0720 0.7868 0.6382 0.6382 0.6269 0.6269 0.6106 0.6106
0.0052 0.0279 0.0746 0.4712 0.4568 0.3579 0.3579 0.3659 0.3385 0.1850
0.2302 0.2302 0.1936 0.2018 0.2310 0.2420 0.3008 0.3008 0.2866 0.2697
0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.16244944
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403174.89058701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30949659
PAW double counting = 61842.83658333 -60221.36010431
entropy T*S EENTRO = 0.04282570
eigenvalues EBANDS = -2311.21506460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60727592 eV
energy without entropy = -416.65010162 energy(sigma->0) = -416.62155116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16345
total energy-change (2. order) : 0.2790423E+00 (-0.7326835E-03)
number of electron 674.0000009 magnetization -0.0445080
augmentation part 199.6834589 magnetization 0.4778650
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.663270 electrons x Angstroem
Tr[quadrupol] -14432.011394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012870 eV
added-field ion interaction -66.929493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57745E+00 rms(broyden)= 0.57687E+00
rms(prec ) = 0.67620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7038
3.3340 2.3552 2.3552 1.7632 1.6079 1.3629 1.2349 1.2349 1.0505 1.0505
0.9143 0.9143 0.0718 0.6881 0.6881 0.6567 0.6567 0.6416 0.6170 0.6170
0.0045 0.0237 0.0760 0.4827 0.4531 0.3625 0.3625 0.3866 0.1853 0.1921
0.1998 0.3341 0.3341 0.2350 0.2350 0.2307 0.2988 0.2988 0.2426 0.2689
0.2698 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.70992890
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403158.91760677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26057446
PAW double counting = 61844.89818569 -60223.42600386
entropy T*S EENTRO = 0.01226742
eigenvalues EBANDS = -2317.37270447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32823367 eV
energy without entropy = -416.34050109 energy(sigma->0) = -416.33232281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14539
total energy-change (2. order) : 0.1988657E-01 (-0.1915432E-03)
number of electron 674.0000009 magnetization -0.0840570
augmentation part 200.0165505 magnetization 0.4508649
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.641292 electrons x Angstroem
Tr[quadrupol] -14431.577683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012032 eV
added-field ion interaction -70.451910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28516E+00 rms(broyden)= 0.28327E+00
rms(prec ) = 0.31564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7140
3.5837 2.4940 2.4940 1.7790 1.5876 1.3341 1.2373 1.2373 1.0233 1.0233
0.9449 0.9449 0.7377 0.7377 0.0682 0.6550 0.6550 0.6858 0.6248 0.6248
0.0053 0.0240 0.0759 0.5017 0.4589 0.4589 0.3747 0.3747 0.3735 0.1853
0.2258 0.2258 0.1934 0.2035 0.3399 0.3295 0.2322 0.2418 0.3035 0.2956
0.2697 0.2697 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.18835134
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403151.66770545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23985221
PAW double counting = 61846.32089149 -60224.84965364
entropy T*S EENTRO = -0.00148441
eigenvalues EBANDS = -2321.04572359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30834711 eV
energy without entropy = -416.30686270 energy(sigma->0) = -416.30785230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13197
total energy-change (2. order) :-0.4078612E-01 (-0.1290347E-03)
number of electron 674.0000009 magnetization -0.0584767
augmentation part 200.1767950 magnetization 0.0857725
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.628352 electrons x Angstroem
Tr[quadrupol] -14431.441901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011551 eV
added-field ion interaction -69.030370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74414E-01 rms(broyden)= 0.69828E-01
rms(prec ) = 0.79156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
3.6975 2.4993 2.4993 1.7932 1.5801 1.3057 1.3057 1.3494 1.2968 0.9936
0.9936 0.8477 0.8477 0.7096 0.7096 0.7314 0.7314 0.0672 0.5899 0.5899
0.0054 0.0245 0.0756 0.4857 0.4857 0.4785 0.3766 0.3766 0.3591 0.3466
0.3314 0.3314 0.1867 0.1919 0.2010 0.2010 0.2297 0.2297 0.2341 0.2452
0.2997 0.2856 0.2716 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.61037143
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403147.50060996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20814639
PAW double counting = 61846.82722099 -60225.35370341
entropy T*S EENTRO = -0.00254324
eigenvalues EBANDS = -2326.64514037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34913322 eV
energy without entropy = -416.34658998 energy(sigma->0) = -416.34828548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13497
total energy-change (2. order) :-0.3216148E-01 (-0.1391310E-03)
number of electron 674.0000009 magnetization -0.0096490
augmentation part 200.2279118 magnetization 0.0128815
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.610139 electrons x Angstroem
Tr[quadrupol] -14432.013099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010891 eV
added-field ion interaction -52.466035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42425E-01 rms(broyden)= 0.40853E-01
rms(prec ) = 0.42216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
3.2175 2.3468 2.3468 1.6026 1.6026 1.3590 1.2241 1.2241 1.2354 0.8168
0.8168 0.8412 0.0634 0.7115 0.7115 0.6708 0.5828 0.5828 0.0059 0.0229
0.4223 0.4223 0.4407 0.4407 0.1145 0.4028 0.3667 0.1820 0.1820 0.1937
0.1990 0.2285 0.2285 0.2490 0.2696 0.2696 0.2869 0.3215 0.3176 0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.17536671
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403142.08051560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18590404
PAW double counting = 61846.36489473 -60224.89194085
entropy T*S EENTRO = -0.00057299
eigenvalues EBANDS = -2348.64155569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38129470 eV
energy without entropy = -416.38072171 energy(sigma->0) = -416.38110370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11275
total energy-change (2. order) :-0.9733081E-02 (-0.6221687E-04)
number of electron 674.0000009 magnetization -0.0026720
augmentation part 200.2244508 magnetization 0.0180925
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.608176 electrons x Angstroem
Tr[quadrupol] -14432.356318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010821 eV
added-field ion interaction -45.038916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36687E-01 rms(broyden)= 0.36635E-01
rms(prec ) = 0.38496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
3.1655 2.3597 2.3597 1.6653 1.6653 1.3427 1.3427 1.2175 1.2175 0.8746
0.8746 0.7233 0.7233 0.8240 0.7286 0.0630 0.6348 0.0057 0.0228 0.5423
0.5423 0.4132 0.4132 0.4624 0.1212 0.4214 0.3752 0.1801 0.1801 0.3371
0.3317 0.1929 0.1978 0.2284 0.2284 0.2495 0.3033 0.2905 0.2710 0.2749
0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.60255505
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403141.38789277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18146681
PAW double counting = 61845.58160569 -60224.11035433
entropy T*S EENTRO = -0.00144646
eigenvalues EBANDS = -2356.76408673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39102778 eV
energy without entropy = -416.38958132 energy(sigma->0) = -416.39054563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8717
total energy-change (2. order) :-0.2520807E-02 (-0.9490889E-05)
number of electron 674.0000009 magnetization 0.0073779
augmentation part 200.2247007 magnetization 0.0273109
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.604727 electrons x Angstroem
Tr[quadrupol] -14432.505454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010699 eV
added-field ion interaction -41.174949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35301E-01 rms(broyden)= 0.35300E-01
rms(prec ) = 0.37014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7087
3.1175 2.3306 2.3306 2.1206 1.5318 1.5318 1.2805 1.2474 1.2474 0.9426
0.9426 0.7800 0.7800 0.8276 0.7303 0.0649 0.6092 0.6092 0.0057 0.0236
0.5843 0.4093 0.4093 0.4564 0.4564 0.4200 0.1295 0.3429 0.3326 0.1768
0.1791 0.1928 0.1964 0.2255 0.2290 0.3167 0.2493 0.2994 0.2899 0.2697
0.2697 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.46664461
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403140.23456507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17913079
PAW double counting = 61845.51010347 -60224.04130508
entropy T*S EENTRO = -0.00167861
eigenvalues EBANDS = -2361.77900364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39354859 eV
energy without entropy = -416.39186997 energy(sigma->0) = -416.39298905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10007
total energy-change (2. order) :-0.5185342E-02 (-0.1675717E-04)
number of electron 674.0000009 magnetization 0.0035458
augmentation part 200.2261435 magnetization 0.0190371
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.595811 electrons x Angstroem
Tr[quadrupol] -14432.504655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010385 eV
added-field ion interaction -38.790144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34412E-01 rms(broyden)= 0.34411E-01
rms(prec ) = 0.35706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7166
2.9789 2.6049 2.2054 2.2054 1.6084 1.6084 1.3848 1.3848 1.1166 1.1166
0.8017 0.8017 0.8962 0.8962 0.7370 0.7370 0.0656 0.6630 0.0053 0.0240
0.5215 0.4235 0.4235 0.4387 0.4387 0.1285 0.4200 0.3687 0.1721 0.1820
0.1915 0.1938 0.3427 0.3294 0.2221 0.2283 0.2497 0.2539 0.2701 0.2701
0.3139 0.2900 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.85176317
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403137.74984696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17364524
PAW double counting = 61845.65534992 -60224.18934379
entropy T*S EENTRO = -0.00183617
eigenvalues EBANDS = -2366.64559029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39873393 eV
energy without entropy = -416.39689776 energy(sigma->0) = -416.39812187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9882
total energy-change (2. order) :-0.4343857E-02 (-0.1634721E-04)
number of electron 674.0000009 magnetization -0.0070079
augmentation part 200.2278235 magnetization 0.0069209
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.588094 electrons x Angstroem
Tr[quadrupol] -14432.499513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010118 eV
added-field ion interaction -36.533057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33669E-01 rms(broyden)= 0.33669E-01
rms(prec ) = 0.34803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
3.6327 2.8548 2.1499 2.1499 2.0414 1.5239 1.5239 1.3003 1.2089 1.2089
0.8035 0.8035 0.8804 0.8804 0.8215 0.0654 0.7259 0.6620 0.0052 0.0253
0.5142 0.4690 0.4690 0.1279 0.4106 0.4106 0.4233 0.4233 0.1694 0.1839
0.1909 0.1909 0.2218 0.2218 0.3493 0.3393 0.3293 0.2470 0.3017 0.2911
0.2911 0.2605 0.2605 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.10911726
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403135.31445548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16869343
PAW double counting = 61845.75580703 -60224.29189673
entropy T*S EENTRO = -0.00182859
eigenvalues EBANDS = -2371.33563965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40307778 eV
energy without entropy = -416.40124920 energy(sigma->0) = -416.40246826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8115
total energy-change (2. order) :-0.2568315E-02 (-0.5462750E-05)
number of electron 674.0000009 magnetization -0.0175882
augmentation part 200.2278987 magnetization -0.0034313
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.586244 electrons x Angstroem
Tr[quadrupol] -14432.465062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010055 eV
added-field ion interaction -36.418194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33220E-01 rms(broyden)= 0.33220E-01
rms(prec ) = 0.34317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7461
3.7614 2.9886 2.0029 2.0029 1.7317 1.5977 1.4302 1.2145 0.9720 0.9208
0.9208 0.7898 0.7898 0.0671 0.6865 0.6865 0.6642 0.0055 0.0198 0.4658
0.4658 0.5104 0.4913 0.1288 0.4052 0.4052 0.1725 0.1817 0.3762 0.2027
0.2191 0.3323 0.2429 0.2558 0.2606 0.2828 0.2919 0.2919 0.3040 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.22404351
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403134.50384820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16459037
PAW double counting = 61845.62764340 -60224.16557966
entropy T*S EENTRO = -0.00183562
eigenvalues EBANDS = -2372.25778485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40564610 eV
energy without entropy = -416.40381048 energy(sigma->0) = -416.40503423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6885
total energy-change (2. order) :-0.8315061E-03 (-0.1564471E-05)
number of electron 674.0000009 magnetization -0.0250726
augmentation part 200.2274802 magnetization -0.0100352
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.586645 electrons x Angstroem
Tr[quadrupol] -14432.291954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010068 eV
added-field ion interaction -39.943776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32755E-01 rms(broyden)= 0.32755E-01
rms(prec ) = 0.33922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
4.4946 2.7608 1.9910 1.9910 1.7325 1.6061 1.4252 1.1572 1.1572 0.9209
0.9209 0.7649 0.7649 0.0675 0.7604 0.6681 0.6681 0.6772 0.0058 0.0173
0.5388 0.4752 0.4752 0.1265 0.4369 0.3943 0.3943 0.1725 0.1816 0.2028
0.2171 0.3381 0.3361 0.2427 0.2565 0.2565 0.2808 0.2917 0.2917 0.3038
0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.69844822
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403134.53239301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16241825
PAW double counting = 61845.51809335 -60224.05586986
entropy T*S EENTRO = -0.00183491
eigenvalues EBANDS = -2368.70246459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40647761 eV
energy without entropy = -416.40464270 energy(sigma->0) = -416.40586597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6390
total energy-change (2. order) :-0.6723104E-03 (-0.8332671E-06)
number of electron 674.0000009 magnetization -0.0309649
augmentation part 200.2273138 magnetization -0.0150826
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.586470 electrons x Angstroem
Tr[quadrupol] -14432.200898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010062 eV
added-field ion interaction -41.681654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32536E-01 rms(broyden)= 0.32536E-01
rms(prec ) = 0.33713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7714
5.1294 2.6473 2.0233 2.0233 1.7322 1.5883 1.3759 1.3759 1.2510 0.9035
0.9035 0.7803 0.7803 0.7994 0.0672 0.7533 0.6696 0.6696 0.0062 0.0195
0.5606 0.4681 0.4681 0.1276 0.4526 0.4069 0.4069 0.1763 0.1763 0.3716
0.2013 0.2149 0.3244 0.3244 0.2427 0.2558 0.2558 0.2766 0.3037 0.2961
0.2961 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.96057605
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403134.44499506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16074814
PAW double counting = 61845.52192623 -60224.05943592
entropy T*S EENTRO = -0.00183158
eigenvalues EBANDS = -2367.05126273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40714992 eV
energy without entropy = -416.40531833 energy(sigma->0) = -416.40653939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6228
total energy-change (2. order) :-0.4862487E-03 (-0.1193648E-05)
number of electron 674.0000009 magnetization -0.0346632
augmentation part 200.2269494 magnetization -0.0186210
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.587579 electrons x Angstroem
Tr[quadrupol] -14432.552834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010100 eV
added-field ion interaction -34.747994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32238E-01 rms(broyden)= 0.32238E-01
rms(prec ) = 0.33498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7827
5.5286 2.5465 2.0645 2.0645 1.7511 1.5558 1.5038 1.5038 1.2201 0.7825
0.7825 0.9203 0.9203 0.0645 0.7849 0.7849 0.7670 0.6719 0.6719 0.0064
0.0195 0.5305 0.5305 0.1243 0.4524 0.4058 0.4058 0.1734 0.1734 0.2031
0.2139 0.3689 0.2434 0.2526 0.2526 0.2648 0.3236 0.3236 0.3203 0.2859
0.2859 0.3065 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.89419808
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403134.58266165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15941327
PAW double counting = 61845.50000709 -60224.03730969
entropy T*S EENTRO = -0.00183536
eigenvalues EBANDS = -2373.84657286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40763616 eV
energy without entropy = -416.40580081 energy(sigma->0) = -416.40702438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5977
total energy-change (2. order) :-0.4580670E-03 (-0.8965546E-06)
number of electron 674.0000009 magnetization -0.0411848
augmentation part 200.2268039 magnetization -0.0253553
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.587495 electrons x Angstroem
Tr[quadrupol] -14432.735548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010098 eV
added-field ion interaction -31.237264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31947E-01 rms(broyden)= 0.31947E-01
rms(prec ) = 0.33136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8055
6.2637 2.5095 1.9132 1.9132 1.8751 1.8751 1.6142 1.6142 1.3043 0.8352
0.8352 0.9243 0.9243 0.9082 0.8163 0.8163 0.0609 0.6741 0.6741 0.0053
0.0292 0.4883 0.4883 0.4722 0.4722 0.1083 0.3858 0.3858 0.1714 0.1900
0.1900 0.2030 0.3698 0.2230 0.3394 0.2433 0.3263 0.2565 0.2565 0.3143
0.2846 0.2846 0.3052 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.40493118
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403134.58883953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15845874
PAW double counting = 61845.46302508 -60224.00008293
entropy T*S EENTRO = -0.00183482
eigenvalues EBANDS = -2377.35087691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40809423 eV
energy without entropy = -416.40625941 energy(sigma->0) = -416.40748263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6608
total energy-change (2. order) :-0.5329250E-03 (-0.2214597E-05)
number of electron 674.0000009 magnetization -0.4269694
augmentation part 200.2266946 magnetization -0.4113624
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.587223 electrons x Angstroem
Tr[quadrupol] -14432.825194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010088 eV
added-field ion interaction -29.470718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31572E-01 rms(broyden)= 0.31572E-01
rms(prec ) = 0.32732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
3.1695 2.7780 1.9338 1.8780 1.8780 1.4960 1.4150 1.2699 1.2699 1.2161
0.0543 0.8825 0.8825 0.5749 0.5749 0.7186 0.7186 0.6975 0.6488 0.0105
0.0855 0.5187 0.4709 0.4709 0.3830 0.3650 0.1716 0.1886 0.1984 0.2128
0.3370 0.3313 0.3222 0.2426 0.3015 0.2857 0.2857 0.2710 0.2702 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.17148612
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403134.53294302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15749781
PAW double counting = 61845.40863149 -60223.94558393
entropy T*S EENTRO = -0.00183121
eigenvalues EBANDS = -2379.17300937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40862716 eV
energy without entropy = -416.40679595 energy(sigma->0) = -416.40801675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17171
total energy-change (2. order) : 0.8535597E-01 (-0.1743902E-02)
number of electron 674.0000009 magnetization -0.3592510
augmentation part 199.8384964 magnetization 0.5569417
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.596462 electrons x Angstroem
Tr[quadrupol] -14432.773836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010408 eV
added-field ion interaction -31.714036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51722E+00 rms(broyden)= 0.51481E+00
rms(prec ) = 0.57344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7652
4.1547 2.6562 1.9479 1.8562 1.8562 1.6039 1.3693 1.2681 1.2681 1.2183
0.0509 0.9074 0.9074 0.0111 0.5974 0.5974 0.7451 0.6816 0.6816 0.6907
0.0872 0.4968 0.4968 0.5247 0.3879 0.1716 0.1886 0.2060 0.2060 0.2138
0.3657 0.3376 0.3376 0.3324 0.2510 0.3023 0.2930 0.2848 0.2848 0.2663
0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.92784833
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403136.48855161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23900236
PAW double counting = 61842.35370098 -60220.88904359
entropy T*S EENTRO = 0.01133259
eigenvalues EBANDS = -2374.98468520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32327119 eV
energy without entropy = -416.33460378 energy(sigma->0) = -416.32704872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16128
total energy-change (2. order) :-0.1273321E+00 (-0.5836892E-03)
number of electron 674.0000009 magnetization -0.3332379
augmentation part 199.8302192 magnetization 0.6102757
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.627311 electrons x Angstroem
Tr[quadrupol] -14433.075663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011513 eV
added-field ion interaction -33.354308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51827E+00 rms(broyden)= 0.51814E+00
rms(prec ) = 0.57951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7766
4.7420 2.6968 1.9124 1.9124 1.8334 1.8334 1.3059 1.2551 1.2551 1.0949
1.0949 0.8848 0.8493 0.0510 0.6695 0.6695 0.6142 0.6142 0.6886 0.0111
0.4979 0.4979 0.5251 0.0873 0.3812 0.3812 0.1713 0.1880 0.2010 0.2010
0.2034 0.3593 0.3593 0.2520 0.2520 0.2639 0.3210 0.3210 0.2882 0.2882
0.2980 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.28647162
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403145.31545587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20749143
PAW double counting = 61840.72257111 -60219.25360893
entropy T*S EENTRO = 0.01264177
eigenvalues EBANDS = -2364.61783936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45060328 eV
energy without entropy = -416.46324505 energy(sigma->0) = -416.45481720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13261
total energy-change (2. order) :-0.1407127E-02 (-0.1250193E-03)
number of electron 674.0000009 magnetization -0.2989765
augmentation part 199.7970189 magnetization 0.5774020
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.649866 electrons x Angstroem
Tr[quadrupol] -14432.295387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012355 eV
added-field ion interaction -53.943211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53056E+00 rms(broyden)= 0.53054E+00
rms(prec ) = 0.60129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7819
4.7757 2.5863 1.9739 1.9739 1.9073 1.9073 1.3376 1.3376 1.2732 1.1743
1.1743 0.9594 0.0528 0.8070 0.6815 0.6815 0.0091 0.6580 0.6580 0.6666
0.4642 0.4642 0.0855 0.5505 0.5205 0.1712 0.1807 0.1876 0.2049 0.2049
0.3725 0.3593 0.3593 0.3465 0.2499 0.2551 0.2634 0.3179 0.3135 0.3034
0.2802 0.2802 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.69672614
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403149.25950209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21129636
PAW double counting = 61840.17776132 -60218.70973168
entropy T*S EENTRO = 0.01146021
eigenvalues EBANDS = -2340.08714562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45201041 eV
energy without entropy = -416.46347062 energy(sigma->0) = -416.45583048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11487
total energy-change (2. order) : 0.5895996E-01 (-0.6572216E-04)
number of electron 674.0000009 magnetization -0.2340232
augmentation part 199.8255359 magnetization 0.7255620
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.637466 electrons x Angstroem
Tr[quadrupol] -14431.721278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011888 eV
added-field ion interaction -62.423781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53334E+00 rms(broyden)= 0.53332E+00
rms(prec ) = 0.59398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
5.4750 2.2534 2.1641 1.9815 1.9815 1.9725 1.3331 1.3331 1.2501 1.2501
1.2153 0.9962 0.0485 0.7558 0.7558 0.7075 0.7075 0.5574 0.5574 0.6937
0.0091 0.0756 0.5628 0.5628 0.5052 0.4801 0.1714 0.1773 0.1885 0.2045
0.2045 0.3627 0.3627 0.3722 0.3509 0.3250 0.3077 0.2536 0.2488 0.2645
0.2734 0.2834 0.2904 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.21662339
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403146.86642952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22203875
PAW double counting = 61840.53683445 -60219.07013650
entropy T*S EENTRO = 0.01483827
eigenvalues EBANDS = -2333.95394424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39305044 eV
energy without entropy = -416.40788871 energy(sigma->0) = -416.39799653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13295
total energy-change (2. order) : 0.6473040E-01 (-0.1197317E-03)
number of electron 674.0000009 magnetization -0.2084041
augmentation part 199.8967755 magnetization 0.5718918
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.621353 electrons x Angstroem
Tr[quadrupol] -14431.479977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011295 eV
added-field ion interaction -64.553642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43845E+00 rms(broyden)= 0.43835E+00
rms(prec ) = 0.48754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
5.1462 2.1223 2.1223 1.9872 1.9872 1.6620 1.6620 1.2722 1.2722 1.1901
0.9181 0.8196 0.8196 0.0468 0.6727 0.6727 0.5347 0.5347 0.6326 0.5990
0.0095 0.5244 0.0777 0.3971 0.3527 0.3527 0.3452 0.3452 0.1724 0.1781
0.1920 0.2008 0.2105 0.3185 0.2366 0.2955 0.2918 0.2702 0.2585 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.08735550
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403143.76431627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22649051
PAW double counting = 61840.54195559 -60219.07366840
entropy T*S EENTRO = 0.00567103
eigenvalues EBANDS = -2334.85893297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32832004 eV
energy without entropy = -416.33399108 energy(sigma->0) = -416.33021039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12179
total energy-change (2. order) : 0.1415375E-02 (-0.7998557E-04)
number of electron 674.0000009 magnetization -0.1735598
augmentation part 200.1208737 magnetization 0.0872558
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.612640 electrons x Angstroem
Tr[quadrupol] -14431.502997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010980 eV
added-field ion interaction -61.820569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13806E+00 rms(broyden)= 0.13446E+00
rms(prec ) = 0.15170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8009
5.1981 2.0823 2.0823 2.1540 2.1540 1.8625 1.6082 1.2567 1.2567 1.2451
0.9162 0.8173 0.8173 0.0469 0.6880 0.6880 0.5401 0.5401 0.0096 0.6246
0.5805 0.5155 0.0781 0.4308 0.4016 0.3487 0.3487 0.3520 0.1722 0.1773
0.1913 0.1968 0.2089 0.2327 0.3287 0.3167 0.2590 0.2653 0.2653 0.2897
0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.82074262
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403141.76076660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21328808
PAW double counting = 61840.58441482 -60219.11108500
entropy T*S EENTRO = -0.00327880
eigenvalues EBANDS = -2339.57734475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32690467 eV
energy without entropy = -416.32362587 energy(sigma->0) = -416.32581173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11636
total energy-change (2. order) :-0.4094046E-01 (-0.1292521E-03)
number of electron 674.0000009 magnetization -0.1376473
augmentation part 200.1926147 magnetization -0.0563301
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.606465 electrons x Angstroem
Tr[quadrupol] -14431.465014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010760 eV
added-field ion interaction -61.197414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42238E-01 rms(broyden)= 0.39157E-01
rms(prec ) = 0.46698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
5.4003 2.2491 2.2491 2.4113 2.0139 2.0139 1.5965 1.2670 1.2670 1.2743
0.9151 0.9151 0.0465 0.6505 0.6505 0.0091 0.6517 0.6517 0.6898 0.0761
0.5993 0.5993 0.5931 0.5147 0.4230 0.1722 0.1791 0.1929 0.1953 0.2081
0.2267 0.3557 0.3557 0.3418 0.3418 0.3162 0.3049 0.3028 0.2916 0.2711
0.2593 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.44411868
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403140.11301173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18844428
PAW double counting = 61840.34369096 -60218.87145561
entropy T*S EENTRO = -0.00140011
eigenvalues EBANDS = -2341.86535654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36784513 eV
energy without entropy = -416.36644502 energy(sigma->0) = -416.36737843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10102
total energy-change (2. order) :-0.1349218E-01 (-0.4376023E-04)
number of electron 674.0000009 magnetization -0.1159879
augmentation part 200.1989136 magnetization -0.0486895
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.606698 electrons x Angstroem
Tr[quadrupol] -14432.042438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010768 eV
added-field ion interaction -50.359988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33178E-01 rms(broyden)= 0.32951E-01
rms(prec ) = 0.39262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
5.5914 2.2937 2.2937 2.4284 2.0532 2.0532 1.6695 1.3350 1.3350 1.0838
1.0838 0.8887 0.8887 0.9437 0.6956 0.6956 0.0489 0.6457 0.6000 0.0093
0.5302 0.5302 0.4590 0.4590 0.0747 0.3885 0.3885 0.3493 0.3369 0.3369
0.1712 0.1790 0.1933 0.1957 0.2081 0.2248 0.3161 0.3152 0.2577 0.2629
0.2629 0.2892 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.28153609
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403140.61696728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17663795
PAW double counting = 61840.30012752 -60218.82956747
entropy T*S EENTRO = -0.00074262
eigenvalues EBANDS = -2352.19948647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38133731 eV
energy without entropy = -416.38059469 energy(sigma->0) = -416.38108977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7930
total energy-change (2. order) :-0.7036780E-02 (-0.8247742E-05)
number of electron 674.0000009 magnetization -0.0840763
augmentation part 200.1974635 magnetization -0.0072223
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.608181 electrons x Angstroem
Tr[quadrupol] -14432.337940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010821 eV
added-field ion interaction -45.039288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36558E-01 rms(broyden)= 0.36555E-01
rms(prec ) = 0.42593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
6.0184 2.4487 2.4487 2.3593 2.0685 2.0685 1.7684 1.3779 1.3779 1.2076
1.2076 0.9402 0.8681 0.8681 0.0501 0.7032 0.7032 0.0095 0.6348 0.6348
0.6269 0.4833 0.4833 0.0749 0.5374 0.4004 0.3803 0.3803 0.1761 0.1716
0.1899 0.1976 0.2060 0.2140 0.3353 0.3353 0.3443 0.3180 0.2978 0.2922
0.2579 0.2614 0.2689 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.60218370
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403141.32533113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17043877
PAW double counting = 61840.28769898 -60218.81972246
entropy T*S EENTRO = -0.00049763
eigenvalues EBANDS = -2356.81026927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38837409 eV
energy without entropy = -416.38787646 energy(sigma->0) = -416.38820821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8699
total energy-change (2. order) :-0.1008851E-01 (-0.7366656E-05)
number of electron 674.0000009 magnetization -0.0536565
augmentation part 200.1676535 magnetization 0.0990187
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.613968 electrons x Angstroem
Tr[quadrupol] -14432.018357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011028 eV
added-field ion interaction -52.795307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79422E-01 rms(broyden)= 0.79316E-01
rms(prec ) = 0.89685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8291
6.0765 2.4536 2.1122 2.1122 1.9117 1.5012 1.5012 1.4864 1.2838 0.9470
0.9470 0.9474 0.9474 0.0453 0.7890 0.0159 0.5912 0.5912 0.6173 0.4940
0.4940 0.0812 0.5130 0.4194 0.1730 0.1815 0.1941 0.2187 0.2027 0.2070
0.3657 0.3417 0.3417 0.3275 0.3275 0.2929 0.2929 0.2631 0.2783 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.84595743
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403142.63215332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16042514
PAW double counting = 61840.19691546 -60218.73056596
entropy T*S EENTRO = -0.00159638
eigenvalues EBANDS = -2347.74456992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39846260 eV
energy without entropy = -416.39686622 energy(sigma->0) = -416.39793047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8524
total energy-change (2. order) :-0.4730548E-03 (-0.1119065E-04)
number of electron 674.0000009 magnetization -0.0384662
augmentation part 200.2105290 magnetization 0.0029601
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.611716 electrons x Angstroem
Tr[quadrupol] -14432.016547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010947 eV
added-field ion interaction -52.601608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21817E-01 rms(broyden)= 0.21251E-01
rms(prec ) = 0.25104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8571
6.8959 2.4751 2.2602 2.2602 1.9607 1.5671 1.5671 1.4335 1.3171 1.0777
0.9801 0.9801 0.9219 0.9219 0.0463 0.0158 0.6296 0.5713 0.5713 0.5645
0.5017 0.5017 0.0766 0.4336 0.1746 0.1746 0.1928 0.2022 0.2035 0.2172
0.3679 0.2628 0.3511 0.3410 0.3259 0.3259 0.2745 0.2794 0.3069 0.3069
0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.03973748
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403142.34601054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15875602
PAW double counting = 61840.31825685 -60218.85247280
entropy T*S EENTRO = 0.00033474
eigenvalues EBANDS = -2348.22466235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39893566 eV
energy without entropy = -416.39927039 energy(sigma->0) = -416.39904723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7870
total energy-change (2. order) :-0.5748100E-02 (-0.8087317E-05)
number of electron 674.0000009 magnetization -0.0344724
augmentation part 200.2024297 magnetization 0.0283998
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.614714 electrons x Angstroem
Tr[quadrupol] -14432.226138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011055 eV
added-field ion interaction -49.191277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31855E-01 rms(broyden)= 0.31855E-01
rms(prec ) = 0.36820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8711
7.3941 2.6194 2.6194 1.9590 1.9590 1.5679 1.5679 1.3997 1.3997 1.3025
0.9790 0.9790 0.9184 0.9184 0.0470 0.6803 0.0148 0.5708 0.5708 0.0731
0.5714 0.4701 0.4701 0.5066 0.4421 0.1743 0.1743 0.1912 0.2015 0.2036
0.2169 0.3710 0.3431 0.3431 0.3303 0.3303 0.2633 0.2925 0.2925 0.2745
0.2840 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.44996072
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403143.20552852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15507594
PAW double counting = 61840.21146789 -60218.74604921
entropy T*S EENTRO = -0.00009065
eigenvalues EBANDS = -2350.77664488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40468376 eV
energy without entropy = -416.40459311 energy(sigma->0) = -416.40465354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6475
total energy-change (2. order) :-0.5728983E-03 (-0.9036311E-06)
number of electron 674.0000009 magnetization -0.0339280
augmentation part 200.2122334 magnetization 0.0063015
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.614604 electrons x Angstroem
Tr[quadrupol] -14432.502978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011051 eV
added-field ion interaction -43.681178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19626E-01 rms(broyden)= 0.19587E-01
rms(prec ) = 0.23015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8787
7.5779 2.7753 2.7753 1.9555 1.9555 1.5327 1.5327 1.4897 1.4897 1.3086
0.9853 0.9853 0.9217 0.9217 0.0465 0.0165 0.6580 0.6580 0.6469 0.0731
0.5602 0.5602 0.4884 0.4884 0.4687 0.1743 0.1743 0.1910 0.2005 0.2033
0.2157 0.3706 0.3666 0.3425 0.3425 0.3280 0.3243 0.2622 0.2871 0.2871
0.2772 0.2729 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.96006355
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403143.13559359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15461594
PAW double counting = 61840.15747040 -60218.69218232
entropy T*S EENTRO = 0.00057006
eigenvalues EBANDS = -2356.35732566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40525665 eV
energy without entropy = -416.40582671 energy(sigma->0) = -416.40544667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6769
total energy-change (2. order) :-0.1529014E-02 (-0.1260617E-05)
number of electron 674.0000009 magnetization -0.0345305
augmentation part 200.2118310 magnetization 0.0089235
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.616733 electrons x Angstroem
Tr[quadrupol] -14431.857080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011128 eV
added-field ion interaction -56.713271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20186E-01 rms(broyden)= 0.20185E-01
rms(prec ) = 0.23791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
7.8373 3.8673 2.3893 2.3893 1.9785 1.4976 1.4976 1.3329 1.3329 1.3297
1.2504 1.0487 1.0487 0.9256 0.0464 0.7622 0.7622 0.0185 0.0707 0.6206
0.5645 0.5645 0.5334 0.4957 0.4957 0.4443 0.1733 0.1733 0.1915 0.1915
0.2037 0.2151 0.3672 0.3557 0.3398 0.3398 0.3307 0.3203 0.2593 0.2871
0.2871 0.2734 0.2771 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.92789371
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403143.32300654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15341347
PAW double counting = 61840.06700985 -60218.60196769
entropy T*S EENTRO = 0.00057583
eigenvalues EBANDS = -2343.13782925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40678567 eV
energy without entropy = -416.40736149 energy(sigma->0) = -416.40697761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6906
total energy-change (2. order) :-0.1074417E-02 (-0.1381804E-05)
number of electron 674.0000009 magnetization -0.0415786
augmentation part 200.2165757 magnetization -0.0128327
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.616835 electrons x Angstroem
Tr[quadrupol] -14432.879889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011131 eV
added-field ion interaction -36.478087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14348E-01 rms(broyden)= 0.14327E-01
rms(prec ) = 0.17133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
7.5912 4.4879 2.4629 2.4629 1.7580 1.5592 1.5592 1.2769 1.2769 1.1586
1.0066 0.7269 0.7269 0.7030 0.6734 0.6734 0.0436 0.5959 0.5756 0.0210
0.0663 0.4186 0.4186 0.4154 0.1834 0.1776 0.1763 0.1944 0.2126 0.2153
0.3693 0.3437 0.3437 0.3285 0.3285 0.2929 0.2929 0.2720 0.2773 0.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.16307417
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403143.18264593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15251892
PAW double counting = 61840.12048915 -60218.65538702
entropy T*S EENTRO = 0.00073178
eigenvalues EBANDS = -2363.51376611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40786008 eV
energy without entropy = -416.40859187 energy(sigma->0) = -416.40810401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7262
total energy-change (2. order) :-0.8285186E-03 (-0.2789557E-05)
number of electron 674.0000009 magnetization -0.0434364
augmentation part 200.2159635 magnetization -0.0172373
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.617200 electrons x Angstroem
Tr[quadrupol] -14433.245696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011145 eV
added-field ion interaction -29.133706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15287E-01 rms(broyden)= 0.15285E-01
rms(prec ) = 0.18145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
7.9619 5.1638 2.4830 2.4830 1.7046 1.7046 1.7570 1.5159 1.1788 1.1788
0.0439 0.8243 0.7932 0.7932 0.7652 0.6823 0.6823 0.0201 0.0671 0.6282
0.5439 0.5439 0.4530 0.3918 0.3918 0.1753 0.1798 0.1833 0.1877 0.3696
0.2101 0.2099 0.3434 0.3290 0.3290 0.3160 0.2962 0.2780 0.2780 0.2715
0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.50744242
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403142.94567961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15189847
PAW double counting = 61840.10360047 -60218.63816507
entropy T*S EENTRO = 0.00045958
eigenvalues EBANDS = -2371.09536982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40868860 eV
energy without entropy = -416.40914818 energy(sigma->0) = -416.40884180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6458
total energy-change (2. order) :-0.3456990E-03 (-0.1270979E-05)
number of electron 674.0000009 magnetization -0.0455426
augmentation part 200.2221176 magnetization -0.0366019
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.616558 electrons x Angstroem
Tr[quadrupol] -14433.323640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011121 eV
added-field ion interaction -27.263804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14103E-01 rms(broyden)= 0.14073E-01
rms(prec ) = 0.15272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9630
7.9072 5.7508 2.4848 2.4848 1.8392 1.8392 1.7654 1.6243 1.1770 1.1770
0.8808 0.8808 0.8391 0.6661 0.6661 0.7263 0.0434 0.6540 0.6219 0.0201
0.5299 0.0668 0.4434 0.4434 0.3930 0.3741 0.1750 0.1784 0.1784 0.1840
0.2066 0.2106 0.3377 0.3317 0.3270 0.3124 0.3124 0.2956 0.2762 0.2762
0.2697 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.37736726
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403142.49912286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15171200
PAW double counting = 61840.13778600 -60218.67228950
entropy T*S EENTRO = 0.00077846
eigenvalues EBANDS = -2373.41239061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40903430 eV
energy without entropy = -416.40981276 energy(sigma->0) = -416.40929379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6923
total energy-change (2. order) :-0.1234507E-03 (-0.1713899E-05)
number of electron 674.0000009 magnetization -0.0464929
augmentation part 200.2257596 magnetization -0.0486935
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.615557 electrons x Angstroem
Tr[quadrupol] -14433.400310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011085 eV
added-field ion interaction -25.382953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16873E-01 rms(broyden)= 0.16857E-01
rms(prec ) = 0.17227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9776
7.6128 6.7101 2.4920 2.4920 2.0225 2.0225 1.7612 1.5804 1.1957 1.1957
0.9089 0.9089 0.7815 0.7815 0.6570 0.6570 0.7275 0.0411 0.6463 0.0192
0.0656 0.5098 0.5098 0.4698 0.3915 0.3915 0.1723 0.1764 0.1764 0.1840
0.2060 0.2113 0.3595 0.3405 0.3312 0.3238 0.3270 0.2955 0.2753 0.2753
0.2687 0.2729 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.25825430
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403142.06293525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15177413
PAW double counting = 61840.15912333 -60218.69396751
entropy T*S EENTRO = 0.00094187
eigenvalues EBANDS = -2375.72947358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40915775 eV
energy without entropy = -416.41009962 energy(sigma->0) = -416.40947171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6226
total energy-change (2. order) : 0.1231618E-03 (-0.1157375E-05)
number of electron 674.0000009 magnetization -0.0470343
augmentation part 200.2264836 magnetization -0.0523101
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.615134 electrons x Angstroem
Tr[quadrupol] -14433.486013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011070 eV
added-field ion interaction -23.530150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18330E-01 rms(broyden)= 0.18328E-01
rms(prec ) = 0.18580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9858
7.3649 7.3649 2.5857 2.5857 2.0114 2.0114 1.7557 1.5880 1.1799 1.1799
1.0742 0.9149 0.9149 0.8219 0.6818 0.6818 0.7272 0.0319 0.6466 0.0192
0.5374 0.5374 0.0699 0.4625 0.4625 0.1685 0.1751 0.1751 0.1829 0.2033
0.2078 0.3716 0.3716 0.3394 0.3394 0.3308 0.3275 0.3094 0.2955 0.2646
0.2833 0.2719 0.2719 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.11107301
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403141.87558237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15204456
PAW double counting = 61840.18188921 -60218.71693689
entropy T*S EENTRO = 0.00092906
eigenvalues EBANDS = -2377.76957613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40903459 eV
energy without entropy = -416.40996366 energy(sigma->0) = -416.40934428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5515
total energy-change (2. order) : 0.6876305E-04 (-0.4401813E-06)
number of electron 674.0000009 magnetization -0.0481482
augmentation part 200.2261067 magnetization -0.0532281
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.614965 electrons x Angstroem
Tr[quadrupol] -14433.483100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011064 eV
added-field ion interaction -23.523688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18672E-01 rms(broyden)= 0.18672E-01
rms(prec ) = 0.18956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
7.0657 7.0657 2.4879 2.1631 2.1631 2.0519 1.6480 1.3304 1.2052 1.2052
1.0421 0.9960 0.9960 0.0353 0.6866 0.6614 0.5835 0.5835 0.0153 0.5293
0.0685 0.4391 0.4391 0.1742 0.1742 0.1722 0.1878 0.2040 0.3819 0.3623
0.3623 0.2458 0.3215 0.3215 0.3009 0.3009 0.2617 0.2913 0.2796 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.11754025
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403141.80529252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15213804
PAW double counting = 61840.19471671 -60218.72993323
entropy T*S EENTRO = 0.00086691
eigenvalues EBANDS = -2377.84612695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40896583 eV
energy without entropy = -416.40983274 energy(sigma->0) = -416.40925480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.6450223E-04 (-0.2180005E-06)
number of electron 674.0000009 magnetization -0.0496904
augmentation part 200.2243653 magnetization -0.0511162
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.615065 electrons x Angstroem
Tr[quadrupol] -14433.484391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011068 eV
added-field ion interaction -23.527519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18189E-01 rms(broyden)= 0.18188E-01
rms(prec ) = 0.18702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9887
7.0400 7.0400 2.4845 2.1639 2.1639 2.1293 1.6663 1.3017 1.1114 1.1114
1.1319 1.1319 1.0931 0.0453 0.6577 0.6577 0.5985 0.5985 0.0160 0.5301
0.0713 0.4291 0.4291 0.3821 0.3617 0.3617 0.1723 0.1726 0.1726 0.1875
0.2036 0.2391 0.3378 0.3220 0.3212 0.2619 0.2953 0.2953 0.2744 0.2804
0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.11370569
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403141.84396693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15220410
PAW double counting = 61840.18975204 -60218.72513305
entropy T*S EENTRO = 0.00070913
eigenvalues EBANDS = -2377.80329727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40890133 eV
energy without entropy = -416.40961046 energy(sigma->0) = -416.40913770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4758
total energy-change (2. order) :-0.3896395E-04 (-0.2698600E-06)
number of electron 674.0000009 magnetization -0.0506414
augmentation part 200.2231222 magnetization -0.0497301
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.615055 electrons x Angstroem
Tr[quadrupol] -14433.483066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011067 eV
added-field ion interaction -23.527147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18322E-01 rms(broyden)= 0.18321E-01
rms(prec ) = 0.19042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9703
7.0098 7.0098 2.4982 2.1980 2.1980 2.1122 1.7425 1.2510 1.2510 1.1473
1.1473 1.0572 1.0572 0.0444 0.6076 0.6076 0.6591 0.6591 0.0148 0.5453
0.0729 0.0729 0.4404 0.4404 0.3805 0.1683 0.1797 0.1827 0.1951 0.2121
0.3545 0.3100 0.3100 0.3243 0.3212 0.3074 0.3074 0.2562 0.2685 0.2685
0.2748 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.11407827
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403141.81512746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15217478
PAW double counting = 61840.19513028 -60218.73050425
entropy T*S EENTRO = 0.00057030
eigenvalues EBANDS = -2377.83238716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40894029 eV
energy without entropy = -416.40951059 energy(sigma->0) = -416.40913039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) :-0.1067035E-04 (-0.1339872E-06)
number of electron 674.0000009 magnetization -0.0509041
augmentation part 200.2223104 magnetization -0.0483763
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.615044 electrons x Angstroem
Tr[quadrupol] -14433.482647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011067 eV
added-field ion interaction -23.526731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18384E-01 rms(broyden)= 0.18383E-01
rms(prec ) = 0.19253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
7.1664 7.1664 2.6108 2.2819 2.2819 2.1162 1.7287 1.3786 1.3786 1.1586
1.1586 1.1061 1.1061 0.0854 0.7207 0.7207 0.0046 0.5782 0.5782 0.5857
0.0876 0.1092 0.4386 0.4386 0.1242 0.1682 0.1762 0.1762 0.1905 0.1959
0.3804 0.3230 0.3230 0.2650 0.2700 0.2700 0.2797 0.2832 0.3098 0.3098
0.3221 0.3376 0.3328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.11449432
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403141.80486996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15214464
PAW double counting = 61840.19690755 -60218.73227462
entropy T*S EENTRO = 0.00048476
eigenvalues EBANDS = -2377.84296261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40895096 eV
energy without entropy = -416.40943572 energy(sigma->0) = -416.40911255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3694
total energy-change (2. order) :-0.1652417E-04 (-0.5084775E-07)
number of electron 674.0000009 magnetization -0.0510181
augmentation part 200.2221760 magnetization -0.0482727
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.615018 electrons x Angstroem
Tr[quadrupol] -14433.482365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011066 eV
added-field ion interaction -23.525723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18438E-01 rms(broyden)= 0.18438E-01
rms(prec ) = 0.19330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9762
7.4194 7.0546 2.6740 2.3203 2.3203 2.1063 1.7279 1.3806 1.3806 1.2533
1.1610 1.1610 1.0396 0.2157 0.7497 0.7497 0.2315 0.2315 0.0158 0.5707
0.5707 0.5925 0.0487 0.4417 0.4417 0.1682 0.1682 0.1767 0.1767 0.1941
0.1975 0.3808 0.3413 0.3413 0.3197 0.3197 0.3215 0.3087 0.3087 0.2635
0.2713 0.2713 0.2819 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.11550381
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403141.79656382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15212514
PAW double counting = 61840.19709481 -60218.73245888
entropy T*S EENTRO = 0.00046780
eigenvalues EBANDS = -2377.85226130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40896748 eV
energy without entropy = -416.40943529 energy(sigma->0) = -416.40912342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2828
total energy-change (2. order) :-0.8972493E-06 (-0.1572465E-07)
number of electron 674.0000009 magnetization -0.0510181
augmentation part 200.2221760 magnetization -0.0482727
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.614993 electrons x Angstroem
Tr[quadrupol] -14433.482062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011065 eV
added-field ion interaction -23.524747 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.11648034
Ewald energy TEWEN = 353094.55649164
-Hartree energ DENC = -403141.78829482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15212868
PAW double counting = 61840.19700423 -60218.73237727
entropy T*S EENTRO = 0.00045897
eigenvalues EBANDS = -2377.86149346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40896838 eV
energy without entropy = -416.40942735 energy(sigma->0) = -416.40912137
--------------------------------------------------------------------------------------------------------
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 -73.5899 2 -73.5803 3 -73.5840 4 -73.5881 5 -73.5918
6 -73.5908 7 -73.5896 8 -73.5955 9 -73.5953 10 -73.5794
11 -73.5890 12 -73.5772 13 -73.5917 14 -73.5821 15 -73.5954
16 -73.5863 17 -74.1014 18 -74.1146 19 -74.1022 20 -74.1027
21 -74.0969 22 -74.1146 23 -74.1039 24 -74.1231 25 -74.1077
26 -74.1011 27 -74.1049 28 -74.1007 29 -74.1101 30 -74.1068
31 -74.1061 32 -74.1168 33 -74.1412 34 -74.1020 35 -74.1284
36 -74.1095 37 -74.0944 38 -74.0929 39 -74.1000 40 -74.1012
41 -74.1091 42 -74.1018 43 -74.1073 44 -74.1048 45 -74.0935
46 -74.1034 47 -74.1230 48 -74.0923 49 -73.6489 50 -73.5592
51 -73.6135 52 -73.5784 53 -73.6294 54 -73.5694 55 -73.6037
56 -73.5921 57 -73.5833 58 -73.5901 59 -73.5855 60 -73.5876
61 -73.6048 62 -73.6109 63 -73.5813 64 -73.5933 65 -40.8776
66 -40.7196 67 -39.5933 68 -39.9767 69 -76.3307 70 -76.0504
71 -77.7618 72 -77.5037 73 -95.6105
E-fermi : 0.0619 XC(G=0): -5.1243 alpha+bet : -5.4187
Fermi energy: 0.0619095265
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2894 1.00000
2 -22.0565 1.00000
3 -21.4214 1.00000
4 -20.6743 1.00000
5 -11.4156 1.00000
6 -10.0127 1.00000
7 -9.5362 1.00000
8 -8.5523 1.00000
9 -8.1763 1.00000
10 -7.7344 1.00000
11 -7.7029 1.00000
12 -7.7013 1.00000
13 -7.6973 1.00000
14 -7.6943 1.00000
15 -7.6926 1.00000
16 -7.6909 1.00000
17 -7.6528 1.00000
18 -7.3545 1.00000
19 -7.0660 1.00000
20 -7.0145 1.00000
21 -6.7694 1.00000
22 -6.7685 1.00000
23 -6.7661 1.00000
24 -6.6267 1.00000
25 -6.6255 1.00000
26 -6.6246 1.00000
27 -6.6193 1.00000
28 -6.6152 1.00000
29 -6.6071 1.00000
30 -6.6053 1.00000
31 -6.6022 1.00000
32 -6.6018 1.00000
33 -6.1663 1.00000
34 -6.1639 1.00000
35 -6.1622 1.00000
36 -5.8772 1.00000
37 -5.8725 1.00000
38 -5.8674 1.00000
39 -5.8640 1.00000
40 -5.8617 1.00000
41 -5.8575 1.00000
42 -5.8547 1.00000
43 -5.8536 1.00000
44 -5.8519 1.00000
45 -5.8509 1.00000
46 -5.8477 1.00000
47 -5.8476 1.00000
48 -5.8451 1.00000
49 -5.8410 1.00000
50 -5.8402 1.00000
51 -5.7674 1.00000
52 -5.7584 1.00000
53 -5.7549 1.00000
54 -5.7009 1.00000
55 -5.6961 1.00000
56 -5.6940 1.00000
57 -5.6929 1.00000
58 -5.6911 1.00000
59 -5.6879 1.00000
60 -5.5304 1.00000
61 -5.5201 1.00000
62 -5.5016 1.00000
63 -5.4998 1.00000
64 -5.4970 1.00000
65 -5.4925 1.00000
66 -5.3949 1.00000
67 -5.3799 1.00000
68 -5.3727 1.00000
69 -5.3701 1.00000
70 -5.3698 1.00000
71 -5.3662 1.00000
72 -5.3438 1.00000
73 -5.0427 1.00000
74 -5.0274 1.00000
75 -5.0252 1.00000
76 -5.0232 1.00000
77 -5.0213 1.00000
78 -5.0203 1.00000
79 -4.9690 1.00000
80 -4.9388 1.00000
81 -4.9298 1.00000
82 -4.9090 1.00000
83 -4.8797 1.00000
84 -4.8720 1.00000
85 -4.8683 1.00000
86 -4.8582 1.00000
87 -4.8573 1.00000
88 -4.8548 1.00000
89 -4.8288 1.00000
90 -4.8237 1.00000
91 -4.8207 1.00000
92 -4.8177 1.00000
93 -4.8167 1.00000
94 -4.8140 1.00000
95 -4.7358 1.00000
96 -4.4603 1.00000
97 -4.4265 1.00000
98 -4.4145 1.00000
99 -4.4104 1.00000
100 -4.4072 1.00000
101 -4.4012 1.00000
102 -4.3702 1.00000
103 -4.3628 1.00000
104 -4.3586 1.00000
105 -4.3554 1.00000
106 -4.3539 1.00000
107 -4.3509 1.00000
108 -4.3490 1.00000
109 -4.3466 1.00000
110 -4.3457 1.00000
111 -4.3429 1.00000
112 -4.3369 1.00000
113 -4.3330 1.00000
114 -4.2415 1.00000
115 -4.2277 1.00000
116 -4.2166 1.00000
117 -4.2151 1.00000
118 -4.2147 1.00000
119 -4.2109 1.00000
120 -4.1987 1.00000
121 -3.9844 1.00000
122 -3.9500 1.00000
123 -3.9332 1.00000
124 -3.9265 1.00000
125 -3.9220 1.00000
126 -3.9158 1.00000
127 -3.9135 1.00000
128 -3.9093 1.00000
129 -3.9031 1.00000
130 -3.8477 1.00000
131 -3.8389 1.00000
132 -3.8372 1.00000
133 -3.8212 1.00000
134 -3.7960 1.00000
135 -3.7794 1.00000
136 -3.7735 1.00000
137 -3.7693 1.00000
138 -3.7584 1.00000
139 -3.7554 1.00000
140 -3.7358 1.00000
141 -3.6290 1.00000
142 -3.6231 1.00000
143 -3.6227 1.00000
144 -3.6207 1.00000
145 -3.6119 1.00000
146 -3.6096 1.00000
147 -3.6038 1.00000
148 -3.6025 1.00000
149 -3.5926 1.00000
150 -3.4918 1.00000
151 -3.4905 1.00000
152 -3.3965 1.00000
153 -3.3921 1.00000
154 -3.3915 1.00000
155 -3.3866 1.00000
156 -3.3799 1.00000
157 -3.3763 1.00000
158 -3.3050 1.00000
159 -3.2990 1.00000
160 -3.2919 1.00000
161 -3.2798 1.00000
162 -3.1493 1.00000
163 -3.1367 1.00000
164 -3.1349 1.00000
165 -3.1330 1.00000
166 -3.1285 1.00000
167 -3.1237 1.00000
168 -3.1019 1.00000
169 -3.0318 1.00000
170 -3.0306 1.00000
171 -3.0287 1.00000
172 -3.0249 1.00000
173 -3.0172 1.00000
174 -3.0147 1.00000
175 -3.0005 1.00000
176 -2.9731 1.00000
177 -2.9677 1.00000
178 -2.9609 1.00000
179 -2.9518 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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) -37.70218
E6 (eV) : -19.9349
E8 (eV) : -17.7673
% 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 388681.56985387918.47571************ -535.57668 -171.71634 54.87056
Hartree399012.58661398408.59357************ -326.56236 -141.33951 74.76546
E(xc) -2991.39737 -2991.96618 -3010.58260 -0.83989 -0.12956 -0.03812
Local ************************805617.80585 839.45480 308.29866 -135.53480
n-local 304.91492 304.07311 241.38033 -0.34376 0.44274 -0.67842
augment 3335.88568 3335.47357 3452.35703 0.78647 -0.03764 -0.03144
Kinetic 9854.73132 9845.59174 10197.62275 22.46237 1.06841 5.21609
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67568 -39.61705 -26.67796 0.02509 0.02070 -0.01721
-------------------------------------------------------------------------------------
Total -65.26598 -62.19481 6.23644 -0.59397 -3.39254 -1.44789
in kB -33.81150 -32.22046 3.23083 -0.30771 -1.75753 -0.75009
external pressure = -20.93 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00269 6.36660 0.01914 0.002564 -0.002575 -0.005530
9.61910 8.76660 0.01485 0.000386 -0.001833 0.002578
8.23310 6.36702 0.01777 -0.001678 -0.001150 -0.016926
6.84495 8.76745 0.02370 -0.000498 -0.002386 -0.009796
12.38796 3.96473 0.02035 0.005610 -0.002014 -0.006291
11.00458 1.56254 0.02947 0.001434 -0.002922 -0.000317
9.61873 3.96449 0.02115 0.000030 -0.003253 -0.013562
2.69012 1.56590 0.02252 0.000353 0.000709 0.006004
15.16022 8.76661 0.02812 0.003560 -0.002267 -0.005491
13.77219 6.36768 0.01567 0.003012 -0.002248 -0.003613
12.38788 8.76563 0.02142 0.003255 -0.002622 0.003576
5.45900 6.36683 0.01429 0.001630 -0.002066 -0.007678
8.23139 1.56201 0.02570 0.001039 -0.000661 -0.002769
6.84721 3.96343 0.01829 -0.002247 -0.000253 -0.012845
5.46037 1.56347 0.02674 0.001160 -0.002334 -0.002880
4.07380 3.96379 0.01757 0.001257 0.001983 -0.009218
12.38876 7.16171 2.31753 0.003541 -0.002300 -0.008024
11.00565 4.75862 2.31523 0.002348 0.000071 -0.020925
9.61998 7.16479 2.31272 0.001558 -0.003538 -0.015924
13.77525 4.76103 2.30852 0.004724 -0.000200 -0.002425
11.00487 9.56117 2.32253 0.001890 0.003844 -0.006980
4.08092 2.36397 2.32400 0.001730 0.004895 -0.003611
8.23629 9.56721 2.31307 -0.002678 0.000321 -0.008385
12.39568 2.35980 2.32249 -0.000036 0.009503 0.001184
8.23362 4.76047 2.30821 -0.002461 -0.000780 -0.019629
6.84477 7.16247 2.30921 0.004053 -0.001932 -0.014175
5.46031 4.75967 2.30588 0.005022 0.004948 -0.014103
15.16041 7.16008 2.31372 0.000050 0.000749 -0.009422
9.61999 2.35675 2.31951 -0.003430 0.007166 -0.006507
13.77397 9.56141 2.32516 0.003699 -0.000339 -0.006449
6.84688 2.36030 2.32151 0.005148 0.006198 -0.011750
16.54824 9.55805 2.33074 0.000746 0.004592 -0.012724
5.46406 3.15609 4.57801 0.019819 0.010374 0.019113
4.07054 5.55498 4.55308 -0.000477 0.005532 0.001358
2.68909 3.15502 4.57879 0.004628 0.004669 0.004662
12.38601 5.55244 4.56915 0.005574 0.001889 -0.011309
6.84631 0.75718 4.58661 0.003135 0.003332 -0.004964
11.00350 7.95914 4.58019 0.003281 0.006948 -0.013122
4.07504 0.76079 4.58305 0.002036 0.001597 -0.007069
13.77546 7.96370 4.57523 0.002783 0.001635 -0.004992
9.62522 5.55543 4.56083 -0.001976 0.003831 -0.024777
8.24115 3.15251 4.56651 -0.019332 0.002758 -0.016890
6.84951 5.55870 4.54863 0.001106 -0.003538 -0.022465
11.01010 3.14611 4.57470 0.006440 0.004533 -0.025000
8.23207 7.97675 4.55704 0.001143 0.007148 -0.026741
1.30346 0.75824 4.58576 0.000249 0.006633 -0.010824
5.46073 7.95809 4.58062 0.002952 0.010408 -0.029089
9.62027 0.75469 4.58835 -0.003867 0.009529 -0.009790
6.84668 3.94723 6.83723 -0.051311 -0.016259 -0.096124
5.45621 1.54513 6.88791 0.006021 0.006898 -0.008646
4.05383 3.95133 6.85274 0.009582 0.002883 -0.017062
8.23329 1.54997 6.88494 0.003383 0.001565 -0.022340
5.45982 6.36148 6.83107 -0.000712 0.035775 -0.057196
15.15659 8.75680 6.89015 0.002726 0.005218 -0.011103
13.75793 6.36330 6.84338 0.003652 0.004225 0.000216
12.38685 8.75723 6.88681 0.002413 0.011989 -0.010754
2.68237 1.54880 6.88767 0.009930 0.008122 -0.015927
12.38233 3.95271 6.87825 0.006880 0.008056 -0.014961
11.00190 1.55055 6.89180 0.000981 0.006409 -0.023195
9.63383 3.95035 6.85437 0.073225 -0.009141 -0.150239
9.61910 8.76165 6.88058 -0.001532 -0.004162 -0.016071
8.25078 6.38178 6.81243 0.041668 0.164196 -0.278548
6.84868 8.76098 6.88298 0.001059 -0.003417 -0.016948
11.00513 6.35801 6.87791 -0.013210 -0.003491 -0.024392
8.19269 3.96005 9.35273 2.043332 -2.346685 -0.235118
8.13196 5.38302 8.74759 1.834318 2.105480 -1.981364
5.55388 4.85522 9.53219 0.512399 -0.075967 0.140581
4.70127 6.13410 9.50788 -0.082440 0.399011 0.106715
7.72014 4.74654 9.27346 -4.201294 0.756898 1.113108
4.67775 5.19259 9.28613 -0.482423 -0.247054 -0.099196
8.68201 3.49948 11.00142 0.237112 -0.821499 -0.121400
6.43900 4.77240 11.45057 0.909372 -0.813465 0.054490
7.68355 4.10549 11.84219 -0.939401 0.739833 2.211982
-----------------------------------------------------------------------------------
total drift: 0.000580 -0.001082 0.002076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.1111493754 eV
energy without entropy= -454.1116083417 energy(sigma->0) = -454.11130236
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 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 0.374 0.213 7.202 7.790
11 0.375 0.214 7.201 7.791
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 7.196 7.836
19 0.365 0.273 7.197 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.196 7.836
23 0.365 0.273 7.197 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 7.835
30 0.365 0.273 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.366 0.273 7.195 7.834
33 0.366 0.276 7.191 7.833
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.197 7.836
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.835
41 0.366 0.274 7.198 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.274 7.197 7.836
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.198 7.836
49 0.365 0.217 7.214 7.796
50 0.374 0.213 7.206 7.794
51 0.365 0.212 7.209 7.786
52 0.376 0.214 7.205 7.795
53 0.368 0.216 7.213 7.798
54 0.375 0.214 7.205 7.793
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.203 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.377 0.217 7.215 7.808
61 0.376 0.217 7.201 7.793
62 0.384 0.225 7.225 7.834
63 0.375 0.215 7.204 7.793
64 0.376 0.216 7.203 7.794
65 1.247 0.782 0.429 2.457
66 1.257 0.793 0.414 2.464
67 1.175 0.664 0.362 2.200
68 1.190 0.644 0.360 2.194
69 0.146 0.656 0.000 0.803
70 0.147 0.641 0.000 0.788
71 0.156 0.626 0.000 0.782
72 0.156 0.620 0.000 0.777
73 0.524 0.693 0.114 1.331
--------------------------------------------------
tot 29.69 21.74 462.53 513.96
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 0.001 0.001
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 -0.001 -0.000 -0.001
--------------------------------------------------
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): 12683.653
User time (sec): 12059.576
System time (sec): 624.077
Elapsed time (sec): 12692.592
Maximum memory used (kb): 220500.
Average memory used (kb): N/A
Minor page faults: 372223
Major page faults: 0
Voluntary context switches: 5853