iterations/neb1_max2_image02_iter24_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 2024.09.29 06:06:20
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 2.80 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 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 16 2.77 1 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 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 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- 10 2.77 2 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 38 2.77 21 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 24 2.77 25 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 38 2.77 23 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- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 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 20 2.77 24 2.77
21 2.77 15 2.80 8 2.80 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 2.77 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 18 2.77 22 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 2.80 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 2.81
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 25 2.77 21 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 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77
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 51 2.80 55 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.77 44 2.77 39 2.77 51 2.77 46 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 21 2.77 38 2.77 42 2.77 39 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 21 2.77 22 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 42 2.78 34 2.78
62 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 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 62 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 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
34 2.78 26 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 32 2.77 44 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 2.72 33 2.76 52 2.77 50 2.78 42 2.78 53 2.78 60 2.79 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.78 52 2.78 51 2.78 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 2.78 53 2.79 49 2.79 33 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 59 2.77 56 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 51 2.79 43 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 55 2.78 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 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 41 2.80
62 2.80
61 0.411 0.912 0.237- 62 2.74 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 2.14 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.78 53 2.79
60 2.80 49 2.81
63 0.162 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 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.535 0.412 0.322- 69 0.99 66 1.58
66 0.454 0.564 0.300- 69 0.98 65 1.58 62 2.14 49 2.72
67 0.248 0.506 0.328- 70 0.98 68 1.54
68 0.104 0.639 0.327- 70 0.97 67 1.54
69 0.442 0.496 0.318- 66 0.98 65 0.99
70 0.151 0.541 0.320- 68 0.97 67 0.98
71 0.600 0.361 0.380-
72 0.338 0.492 0.394-
73 0.479 0.430 0.410-
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)
0.660875460 0.663068420 0.000651620
0.411095600 0.913029630 0.000518010
0.411026950 0.663113460 0.000587750
0.160825190 0.913115770 0.000807440
0.910905610 0.412915210 0.000689910
0.911206090 0.162725370 0.001013260
0.661125640 0.412885680 0.000710290
0.161081950 0.163094290 0.000779760
0.910893110 0.913031410 0.000968400
0.910616390 0.663187300 0.000535160
0.660883680 0.912928850 0.000744840
0.160840260 0.663089730 0.000484110
0.661099430 0.162684120 0.000882280
0.411187290 0.412790330 0.000617030
0.411093740 0.162824960 0.000914510
0.161026490 0.412835100 0.000584820
0.744488260 0.745877320 0.079764940
0.744861340 0.495604650 0.079667590
0.494580330 0.746198540 0.079590830
0.994565010 0.495860190 0.079459100
0.494695540 0.995800250 0.079940840
0.244962810 0.246217930 0.079973940
0.244659200 0.996410420 0.079611950
0.995126260 0.245801100 0.079944060
0.494713770 0.495813040 0.079431320
0.244403890 0.745957100 0.079483750
0.244625090 0.495745640 0.079361060
0.994563090 0.745711860 0.079639130
0.744932630 0.245475440 0.079836540
0.744469270 0.995813850 0.080028580
0.494654660 0.245836070 0.079892600
0.994863470 0.995456090 0.080222670
0.328490320 0.328700810 0.157558790
0.077875010 0.578559370 0.156721360
0.078260230 0.328603850 0.157605680
0.828030770 0.578290260 0.157253960
0.578090210 0.078873120 0.157863870
0.577996390 0.828964320 0.157631920
0.327932800 0.079222630 0.157736480
0.827790700 0.829399970 0.157478580
0.578835830 0.578596120 0.156959100
0.579050020 0.328365710 0.157178330
0.328349540 0.578871630 0.156560050
0.829182270 0.327712930 0.157445770
0.327130930 0.830755880 0.156836850
0.078072210 0.078956970 0.157825250
0.078136700 0.828801290 0.157655460
0.828376540 0.078617940 0.157922990
0.411911270 0.411114740 0.235326170
0.411682260 0.160967800 0.237066900
0.159980820 0.411520510 0.235849190
0.661878280 0.161472320 0.236978440
0.161159540 0.662553040 0.235101660
0.911069080 0.912006570 0.237152970
0.909541130 0.662729990 0.235552150
0.661195680 0.912095070 0.237031910
0.161301960 0.161300220 0.237048520
0.910986470 0.411685720 0.236724880
0.911557290 0.161506700 0.237186240
0.663285490 0.411379450 0.235828680
0.411344820 0.912466540 0.236804100
0.411737250 0.664909300 0.234303850
0.161521270 0.912392930 0.236891750
0.661495040 0.662151800 0.236696990
0.534839790 0.412448550 0.321802770
0.454417370 0.563508580 0.299974040
0.248131910 0.506499760 0.328257210
0.104418470 0.639259320 0.327470010
0.442253970 0.496155980 0.318358510
0.151149750 0.540907480 0.319503940
0.600260640 0.360898170 0.379687090
0.337835250 0.491966820 0.393906070
0.478661360 0.430230180 0.409704840
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)
0.66087546 0.66306842 0.00065162
0.41109560 0.91302963 0.00051801
0.41102695 0.66311346 0.00058775
0.16082519 0.91311577 0.00080744
0.91090561 0.41291521 0.00068991
0.91120609 0.16272537 0.00101326
0.66112564 0.41288568 0.00071029
0.16108195 0.16309429 0.00077976
0.91089311 0.91303141 0.00096840
0.91061639 0.66318730 0.00053516
0.66088368 0.91292885 0.00074484
0.16084026 0.66308973 0.00048411
0.66109943 0.16268412 0.00088228
0.41118729 0.41279033 0.00061703
0.41109374 0.16282496 0.00091451
0.16102649 0.41283510 0.00058482
0.74448826 0.74587732 0.07976494
0.74486134 0.49560465 0.07966759
0.49458033 0.74619854 0.07959083
0.99456501 0.49586019 0.07945910
0.49469554 0.99580025 0.07994084
0.24496281 0.24621793 0.07997394
0.24465920 0.99641042 0.07961195
0.99512626 0.24580110 0.07994406
0.49471377 0.49581304 0.07943132
0.24440389 0.74595710 0.07948375
0.24462509 0.49574564 0.07936106
0.99456309 0.74571186 0.07963913
0.74493263 0.24547544 0.07983654
0.74446927 0.99581385 0.08002858
0.49465466 0.24583607 0.07989260
0.99486347 0.99545609 0.08022267
0.32849032 0.32870081 0.15755879
0.07787501 0.57855937 0.15672136
0.07826023 0.32860385 0.15760568
0.82803077 0.57829026 0.15725396
0.57809021 0.07887312 0.15786387
0.57799639 0.82896432 0.15763192
0.32793280 0.07922263 0.15773648
0.82779070 0.82939997 0.15747858
0.57883583 0.57859612 0.15695910
0.57905002 0.32836571 0.15717833
0.32834954 0.57887163 0.15656005
0.82918227 0.32771293 0.15744577
0.32713093 0.83075588 0.15683685
0.07807221 0.07895697 0.15782525
0.07813670 0.82880129 0.15765546
0.82837654 0.07861794 0.15792299
0.41191127 0.41111474 0.23532617
0.41168226 0.16096780 0.23706690
0.15998082 0.41152051 0.23584919
0.66187828 0.16147232 0.23697844
0.16115954 0.66255304 0.23510166
0.91106908 0.91200657 0.23715297
0.90954113 0.66272999 0.23555215
0.66119568 0.91209507 0.23703191
0.16130196 0.16130022 0.23704852
0.91098647 0.41168572 0.23672488
0.91155729 0.16150670 0.23718624
0.66328549 0.41137945 0.23582868
0.41134482 0.91246654 0.23680410
0.41173725 0.66490930 0.23430385
0.16152127 0.91239293 0.23689175
0.66149504 0.66215180 0.23669699
0.53483979 0.41244855 0.32180277
0.45441737 0.56350858 0.29997404
0.24813191 0.50649976 0.32825721
0.10441847 0.63925932 0.32747001
0.44225397 0.49615598 0.31835851
0.15114975 0.54090748 0.31950394
0.60026064 0.36089817 0.37968709
0.33783525 0.49196682 0.39390607
0.47866136 0.43023018 0.40970484
position of ions in cartesian coordinates (Angst):
11.00274566 6.36647560 0.01893113
9.61910884 8.76648726 0.01504944
8.23295012 6.36690805 0.01707556
6.84486357 8.76731434 0.02345808
12.38809309 3.96462044 0.02004355
11.00450980 1.56241357 0.02943765
9.61864407 3.96433690 0.02063564
2.69000424 1.56595577 0.02265391
15.16032327 8.76650435 0.02813436
13.77225716 6.36761703 0.01554769
12.38792541 8.76551962 0.02163940
5.45902399 6.36668021 0.01406456
8.23137383 1.56201751 0.02563236
6.84707423 3.96342140 0.01792621
5.46036671 1.56336979 0.02656872
4.07381487 3.96385126 0.01699043
12.38879927 7.16156827 2.31736389
11.00556173 4.75856611 2.31453563
9.61987594 7.16465247 2.31230557
13.77541770 4.76101968 2.30847850
11.00480767 9.56121239 2.32247420
4.08077455 2.36407043 2.32343584
8.23606245 9.56707096 2.31291916
12.39545035 2.36006822 2.32256775
8.23335607 4.76056697 2.30767142
6.84485658 7.16233428 2.30919464
5.46027448 4.75991983 2.30563020
15.16043646 7.15997960 2.31370880
9.61977354 2.35694138 2.31944404
13.77409920 9.56134297 2.32502326
6.84696608 2.36040398 2.32107272
16.54821121 9.55790792 2.33066205
5.46407529 3.15603281 4.57746285
4.07060688 5.55505887 4.55313349
2.68926204 3.15510184 4.57882512
12.38601629 5.55247500 4.56860681
6.84645696 0.75730314 4.58632616
11.00350928 7.95933113 4.57958746
4.07492449 0.76065897 4.58262518
13.77536859 7.96351404 4.57513256
9.62491266 5.55541173 4.56004041
8.24014779 3.15281533 4.56640957
6.84932371 5.55805705 4.54844705
11.00972015 3.14654764 4.57417935
8.23212066 7.97653285 4.55648875
1.30327267 0.75810822 4.58520416
5.46071159 7.95776579 4.58027135
9.61994167 0.75485302 4.58804374
6.84581238 3.94733316 6.83679280
5.45659650 1.54553820 6.88736521
4.05493427 3.95122917 6.85198780
8.23329131 1.55038236 6.88479523
5.45958870 6.36152716 6.83027025
15.15659308 8.75666432 6.88986575
13.75780079 6.36322615 6.84335807
12.38676251 8.75751405 6.88634866
2.68249814 1.54872994 6.88683122
12.38217396 3.95281544 6.87742870
11.00164788 1.55071247 6.89083232
9.63424039 3.94987478 6.85139193
9.61875046 8.76108073 6.87973023
8.25078030 6.38415087 6.80709194
6.84857392 8.76037396 6.88227668
11.00453365 6.35767464 6.87661843
8.21610238 3.96013978 9.34914660
8.16186074 5.41054817 8.71496935
5.55876916 4.86317590 9.53666365
4.70137863 6.13787166 9.51379359
7.65364063 4.76385972 9.24908254
4.67427518 5.19354288 9.28236004
8.65564983 3.46517693 11.03082570
6.47273842 4.72363735 11.44392136
7.69182936 4.13087075 11.90291374
--------------------------------------------------------------------------------------------------------
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 4619 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4226757E+04 (-0.2538541E+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 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14422.271028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532231
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403536.62652388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81143766
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00004634
eigenvalues EBANDS = 2467.60615935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.75681735 eV
energy without entropy = 4226.75677101 energy(sigma->0) = 4226.75680190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.4329827E+04 (-0.3926340E+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 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14422.271028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532231
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403536.62652388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81143766
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00091956
eigenvalues EBANDS = -1862.22194334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.07041213 eV
energy without entropy = -103.07133168 energy(sigma->0) = -103.07071864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3239198E+03 (-0.3025604E+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 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14422.271028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532231
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403536.62652388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81143766
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00913837
eigenvalues EBANDS = -2186.14993273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.99018270 eV
energy without entropy = -426.99932107 energy(sigma->0) = -426.99322883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8521777E+01 (-0.8417128E+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 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14422.271028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532231
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403536.62652388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81143766
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01068697
eigenvalues EBANDS = -2194.67325864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.51196001 eV
energy without entropy = -435.52264698 energy(sigma->0) = -435.51552234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.3038126E+00 (-0.3030466E+00)
number of electron 674.0000008 magnetization 69.8704314
augmentation part 188.3383873 magnetization 53.6364697
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14422.271028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99811E+01 rms(broyden)= 0.99806E+01
rms(prec ) = 0.10058E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532231
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403536.62652388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81143766
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01071310
eigenvalues EBANDS = -2194.97709739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.81577263 eV
energy without entropy = -435.82648573 energy(sigma->0) = -435.81934367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4637109E+02 (-0.1121209E+02)
number of electron 674.0000009 magnetization 67.2400305
augmentation part 199.4320094 magnetization 50.5469313
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.839052 electrons x Angstroem
Tr[quadrupol] -14409.553654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020596 eV
added-field ion interaction 12.067532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73796E+01 rms(broyden)= 0.73789E+01
rms(prec ) = 0.79509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8865
0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.69922841
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402703.27648813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41560147
PAW double counting = 52098.55152020 -50390.53789807
entropy T*S EENTRO = 0.00777774
eigenvalues EBANDS = -2908.76287577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.44468229 eV
energy without entropy = -389.45246004 energy(sigma->0) = -389.44727488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11404
total energy-change (2. order) :-0.4337346E+03 (-0.4678031E+02)
number of electron 674.0000007 magnetization 65.7458379
augmentation part 181.4720121 magnetization 46.3296009
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -6.682042 electrons x Angstroem
Tr[quadrupol] -14428.503809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.306252 eV
added-field ion interaction -96.103455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15144E+02 rms(broyden)= 0.15144E+02
rms(prec ) = 0.20474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5909
1.0404 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1256.24258510
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403498.70374558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.92773731
PAW double counting = 55900.08433582 -54223.63199129
entropy T*S EENTRO = 0.00023035
eigenvalues EBANDS = -2398.55691844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -823.17931488 eV
energy without entropy = -823.17954523 energy(sigma->0) = -823.17939166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9977
total energy-change (2. order) : 0.3267046E+03 (-0.1114748E+02)
number of electron 674.0000009 magnetization 62.8561822
augmentation part 195.5186951 magnetization 50.8961590
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.686134 electrons x Angstroem
Tr[quadrupol] -14425.457771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.083175 eV
added-field ion interaction 39.342991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91634E+01 rms(broyden)= 0.91631E+01
rms(prec ) = 0.10262E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6177
1.3747 0.3158 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.91210846
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403298.80071812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.01538915
PAW double counting = 57849.49896096 -56197.40142484
entropy T*S EENTRO = -0.00448039
eigenvalues EBANDS = -2384.15298041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.47469332 eV
energy without entropy = -496.47021293 energy(sigma->0) = -496.47319986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.6662298E+02 (-0.6680584E+01)
number of electron 674.0000008 magnetization 59.9727286
augmentation part 199.3963417 magnetization 50.0451788
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.957322 electrons x Angstroem
Tr[quadrupol] -14406.147907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026812 eV
added-field ion interaction -28.050031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62380E+01 rms(broyden)= 0.62375E+01
rms(prec ) = 0.85752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
1.7014 0.6812 0.3645 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.57544936
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402684.81549124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.60302760
PAW double counting = 60697.91283705 -59076.37750610
entropy T*S EENTRO = 0.00002907
eigenvalues EBANDS = -2838.20851551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.85171790 eV
energy without entropy = -429.85174697 energy(sigma->0) = -429.85172759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) : 0.5430303E+02 (-0.3910936E+01)
number of electron 674.0000008 magnetization 57.7906671
augmentation part 200.0306495 magnetization 41.6267928
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.038571 electrons x Angstroem
Tr[quadrupol] -14432.351051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.121580 eV
added-field ion interaction -71.895932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30896E+01 rms(broyden)= 0.30894E+01
rms(prec ) = 0.43319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
1.8265 0.6554 0.6554 0.3440 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.63478053
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403327.00214246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.79679130
PAW double counting = 61267.66944319 -59640.24064925
entropy T*S EENTRO = 0.01268302
eigenvalues EBANDS = -2107.87804834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.54869015 eV
energy without entropy = -375.56137318 energy(sigma->0) = -375.55291783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10431
total energy-change (2. order) :-0.1494042E+02 (-0.2000886E+01)
number of electron 674.0000009 magnetization 56.3576488
augmentation part 200.5217283 magnetization 40.5623530
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.069106 electrons x Angstroem
Tr[quadrupol] -14438.895108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction -2.437203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45878E+01 rms(broyden)= 0.45870E+01
rms(prec ) = 0.61559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7036
2.1518 0.6769 0.4923 0.4923 0.1230 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21494995
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403398.55076392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54113153
PAW double counting = 61883.04169121 -60259.35251728
entropy T*S EENTRO = -0.00129647
eigenvalues EBANDS = -2114.84075636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.48910949 eV
energy without entropy = -390.48781302 energy(sigma->0) = -390.48867733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9959
total energy-change (2. order) : 0.1534649E+02 (-0.5373825E+00)
number of electron 674.0000009 magnetization 55.4009728
augmentation part 200.7222011 magnetization 40.1454899
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.041845 electrons x Angstroem
Tr[quadrupol] -14433.672120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 1.475790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27308E+01 rms(broyden)= 0.27307E+01
rms(prec ) = 0.34336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6636
2.0117 0.6187 0.6187 0.4963 0.4963 0.1229 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12803134
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403299.18215337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04805190
PAW double counting = 62505.41773551 -60889.23873629
entropy T*S EENTRO = -0.00651567
eigenvalues EBANDS = -2194.76748338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.14261811 eV
energy without entropy = -375.13610243 energy(sigma->0) = -375.14044621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) : 0.2109220E+01 (-0.2262467E+00)
number of electron 674.0000009 magnetization 54.2776826
augmentation part 201.1928740 magnetization 38.1056535
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.295833 electrons x Angstroem
Tr[quadrupol] -14428.263691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002560 eV
added-field ion interaction 12.198683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20001E+01 rms(broyden)= 0.20001E+01
rms(prec ) = 0.25801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
2.0628 0.6455 0.6455 0.5659 0.1230 0.4194 0.4194 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.84841517
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403159.67613839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78448044
PAW double counting = 62241.20490827 -60622.74198706
entropy T*S EENTRO = -0.00151840
eigenvalues EBANDS = -2344.91001044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.03339854 eV
energy without entropy = -373.03188015 energy(sigma->0) = -373.03289241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) :-0.1772503E+01 (-0.1600742E+00)
number of electron 674.0000009 magnetization 52.5189023
augmentation part 201.1029348 magnetization 36.6744295
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.375937 electrons x Angstroem
Tr[quadrupol] -14424.138418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004135 eV
added-field ion interaction 14.380118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13200E+01 rms(broyden)= 0.13199E+01
rms(prec ) = 0.14460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.1090 0.7846 0.7846 0.5400 0.4331 0.4331 0.1230 0.2932 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.02827605
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403082.64384806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.50563420
PAW double counting = 62367.72231064 -60750.32142201
entropy T*S EENTRO = -0.00949736
eigenvalues EBANDS = -2421.54580711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.80590179 eV
energy without entropy = -374.79640443 energy(sigma->0) = -374.80273600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.5203580E+01 (-0.1379312E+00)
number of electron 674.0000009 magnetization 50.5704156
augmentation part 201.1090434 magnetization 35.4412067
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.426652 electrons x Angstroem
Tr[quadrupol] -14420.067757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005325 eV
added-field ion interaction 9.955169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14695E+01 rms(broyden)= 0.14694E+01
rms(prec ) = 0.17142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
2.0520 0.8652 0.8652 0.6687 0.6687 0.4584 0.4584 0.1230 0.2577 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.60213575
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403021.57784749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.77839658
PAW double counting = 62538.01974855 -60921.69691687
entropy T*S EENTRO = -0.01772458
eigenvalues EBANDS = -2478.57572521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.00948140 eV
energy without entropy = -379.99175682 energy(sigma->0) = -380.00357321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10745
total energy-change (2. order) :-0.3651597E+01 (-0.1699405E+00)
number of electron 674.0000009 magnetization 48.5141330
augmentation part 200.7505896 magnetization 32.8641984
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.218229 electrons x Angstroem
Tr[quadrupol] -14421.795406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001393 eV
added-field ion interaction 10.952053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12485E+01 rms(broyden)= 0.12484E+01
rms(prec ) = 0.14906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
2.0923 1.0475 1.0475 0.7239 0.7239 0.6154 0.3656 0.3656 0.1230 0.2869
0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.60295232
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403075.83535125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.61196369
PAW double counting = 62455.19566025 -60835.98498620
entropy T*S EENTRO = -0.00795095
eigenvalues EBANDS = -2429.70181810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66107839 eV
energy without entropy = -383.65312744 energy(sigma->0) = -383.65842808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.3654563E+01 (-0.1457074E+00)
number of electron 674.0000009 magnetization 45.8086137
augmentation part 200.3569662 magnetization 30.5720481
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.084819 electrons x Angstroem
Tr[quadrupol] -14423.764722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000210 eV
added-field ion interaction 2.232177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10438E+01 rms(broyden)= 0.10438E+01
rms(prec ) = 0.12537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7195
2.2190 1.3042 1.3042 0.7077 0.7077 0.7395 0.3920 0.3920 0.1230 0.2921
0.2560 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88425862
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403149.31501633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.02189516
PAW double counting = 62445.31833082 -60824.64006509
entropy T*S EENTRO = -0.00633452
eigenvalues EBANDS = -2350.03716167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.31564115 eV
energy without entropy = -387.30930664 energy(sigma->0) = -387.31352965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11082
total energy-change (2. order) :-0.4592271E+01 (-0.1389874E+00)
number of electron 674.0000009 magnetization 43.5637016
augmentation part 200.1773072 magnetization 28.9242480
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.073416 electrons x Angstroem
Tr[quadrupol] -14425.130956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction -3.465424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94516E+00 rms(broyden)= 0.94515E+00
rms(prec ) = 0.11919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7216
2.0364 2.0364 1.0631 0.7174 0.7174 0.7180 0.4341 0.4341 0.1230 0.3775
0.2644 0.2644 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.18671060
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403195.34155111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.80720182
PAW double counting = 62448.12716634 -60827.11411828
entropy T*S EENTRO = -0.00547644
eigenvalues EBANDS = -2300.02629663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.90791183 eV
energy without entropy = -391.90243539 energy(sigma->0) = -391.90608635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10977
total energy-change (2. order) :-0.3026452E+01 (-0.9960144E-01)
number of electron 674.0000009 magnetization 41.5831821
augmentation part 200.2163307 magnetization 27.8577996
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.083985 electrons x Angstroem
Tr[quadrupol] -14425.171368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction -4.465454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76748E+00 rms(broyden)= 0.76746E+00
rms(prec ) = 0.94095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7230
2.1574 2.1574 0.7686 0.7686 0.8386 0.8386 0.5148 0.5148 0.3681 0.3681
0.1230 0.2803 0.2297 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.18663187
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403190.89744760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.53252615
PAW double counting = 62369.76144014 -60748.45560132
entropy T*S EENTRO = -0.00880298
eigenvalues EBANDS = -2304.51156227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.93436414 eV
energy without entropy = -394.92556116 energy(sigma->0) = -394.93142982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10847
total energy-change (2. order) :-0.2663334E+01 (-0.6264301E-01)
number of electron 674.0000009 magnetization 40.0527011
augmentation part 200.3424806 magnetization 27.1494181
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.008125 electrons x Angstroem
Tr[quadrupol] -14424.634062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.431991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69357E+00 rms(broyden)= 0.69357E+00
rms(prec ) = 0.81094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
2.4755 1.8891 0.8252 0.8252 0.8878 0.8878 0.5857 0.5857 0.3744 0.3744
0.1230 0.2828 0.2503 0.2503 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22029960
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403167.16828832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.41392774
PAW double counting = 62290.21638051 -60668.77355430
entropy T*S EENTRO = -0.01644597
eigenvalues EBANDS = -2332.94846900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.59769789 eV
energy without entropy = -397.58125192 energy(sigma->0) = -397.59221590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.1730577E+01 (-0.3504454E-01)
number of electron 674.0000009 magnetization 37.6461176
augmentation part 200.3981797 magnetization 25.4405255
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.046838 electrons x Angstroem
Tr[quadrupol] -14424.230421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 2.630117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69233E+00 rms(broyden)= 0.69233E+00
rms(prec ) = 0.80816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
2.7095 1.7697 1.0348 1.0348 0.7336 0.7336 0.8019 0.8019 0.4130 0.4130
0.1230 0.3458 0.2790 0.2559 0.1936 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.28234574
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403152.40731229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.12557758
PAW double counting = 62257.51310193 -60636.11517482
entropy T*S EENTRO = -0.01712158
eigenvalues EBANDS = -2351.16814356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.32827514 eV
energy without entropy = -399.31115356 energy(sigma->0) = -399.32256795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11513
total energy-change (2. order) :-0.2102550E+01 (-0.6025692E-01)
number of electron 674.0000009 magnetization 33.0233763
augmentation part 200.4226263 magnetization 21.6926979
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.089633 electrons x Angstroem
Tr[quadrupol] -14423.922236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction 5.033210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76390E+00 rms(broyden)= 0.76390E+00
rms(prec ) = 0.90346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8134
3.1120 2.2740 1.4183 1.4183 0.7458 0.7458 0.6539 0.6539 0.6219 0.4023
0.4023 0.1230 0.3414 0.2773 0.2434 0.1945 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.68526738
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403142.97389964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.69146197
PAW double counting = 62215.07350836 -60593.59885220
entropy T*S EENTRO = -0.01203059
eigenvalues EBANDS = -2363.75473254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.43082539 eV
energy without entropy = -401.41879480 energy(sigma->0) = -401.42681520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12731
total energy-change (2. order) :-0.3111609E+01 (-0.1648809E+00)
number of electron 674.0000009 magnetization 27.8222044
augmentation part 200.2854119 magnetization 18.2273224
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.031136 electrons x Angstroem
Tr[quadrupol] -14424.850206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.562574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61501E+00 rms(broyden)= 0.61500E+00
rms(prec ) = 0.69445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9286
5.0495 2.2992 1.5807 1.5807 0.7658 0.7658 0.7229 0.6334 0.6334 0.5561
0.3924 0.3924 0.1230 0.3063 0.2759 0.2438 0.1939 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.21483802
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403163.44836918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.61769180
PAW double counting = 62057.09539328 -60434.19972730
entropy T*S EENTRO = -0.01625264
eigenvalues EBANDS = -2342.26446062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.54243477 eV
energy without entropy = -404.52618213 energy(sigma->0) = -404.53701723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12883
total energy-change (2. order) :-0.3430091E+01 (-0.1468633E+00)
number of electron 674.0000009 magnetization 25.6055939
augmentation part 200.1437147 magnetization 18.0359436
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.055751 electrons x Angstroem
Tr[quadrupol] -14426.601194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -1.467205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51123E+00 rms(broyden)= 0.51122E+00
rms(prec ) = 0.53239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
5.6053 2.3025 1.6123 1.6123 0.7718 0.7718 0.6555 0.6555 0.6293 0.6293
0.3923 0.3923 0.1230 0.2939 0.2809 0.2501 0.2277 0.1942 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18499700
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403194.91848456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.96301917
PAW double counting = 61931.83675907 -60308.08750474
entropy T*S EENTRO = -0.02342614
eigenvalues EBANDS = -2309.38633773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.97252607 eV
energy without entropy = -407.94909993 energy(sigma->0) = -407.96471736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11306
total energy-change (2. order) :-0.1707733E+01 (-0.2604132E-01)
number of electron 674.0000009 magnetization 24.9264556
augmentation part 200.0963417 magnetization 18.3664183
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.159888 electrons x Angstroem
Tr[quadrupol] -14427.476889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000748 eV
added-field ion interaction -5.638897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48801E+00 rms(broyden)= 0.48801E+00
rms(prec ) = 0.50026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8845
5.6313 2.3092 1.6180 1.6180 0.7726 0.7726 0.6599 0.6599 0.6222 0.6222
0.3919 0.3919 0.1230 0.2856 0.2856 0.2502 0.2218 0.1943 0.2008 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.01264766
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403210.44524995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47394204
PAW double counting = 61891.86047285 -60267.95815369
entropy T*S EENTRO = -0.02870554
eigenvalues EBANDS = -2290.05366457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68025935 eV
energy without entropy = -409.65155381 energy(sigma->0) = -409.67069084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.5027586E+00 (-0.3724415E-02)
number of electron 674.0000009 magnetization 24.9361771
augmentation part 200.0853411 magnetization 18.7168623
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.208276 electrons x Angstroem
Tr[quadrupol] -14427.761896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001269 eV
added-field ion interaction -8.588269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48482E+00 rms(broyden)= 0.48482E+00
rms(prec ) = 0.49702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
5.5460 2.2652 1.5941 1.5941 0.7714 0.7714 0.5175 0.6465 0.6465 0.6553
0.6553 0.3969 0.3969 0.1230 0.3199 0.3199 0.2746 0.2424 0.1941 0.2003
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.06275485
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403216.17009570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03096245
PAW double counting = 61879.74631335 -60255.79773847
entropy T*S EENTRO = -0.02934527
eigenvalues EBANDS = -2281.48432098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18301791 eV
energy without entropy = -410.15367263 energy(sigma->0) = -410.17323615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) : 0.1233031E-01 (-0.7530168E-03)
number of electron 674.0000009 magnetization 24.9393996
augmentation part 200.0841518 magnetization 18.7195056
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.212676 electrons x Angstroem
Tr[quadrupol] -14427.757965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001323 eV
added-field ion interaction -9.404247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48639E+00 rms(broyden)= 0.48639E+00
rms(prec ) = 0.49954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8322
5.5476 2.2627 1.5945 1.5945 0.7712 0.7712 0.5117 0.6454 0.6454 0.6554
0.6554 0.3969 0.3969 0.1230 0.3203 0.3203 0.2746 0.2424 0.1941 0.2003
0.1756 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.24672198
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403216.08592564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.04371870
PAW double counting = 61879.95044638 -60256.00495848
entropy T*S EENTRO = -0.02931538
eigenvalues EBANDS = -2280.74982702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17068760 eV
energy without entropy = -410.14137222 energy(sigma->0) = -410.16091581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10529
total energy-change (2. order) :-0.2575032E-02 (-0.1363693E-03)
number of electron 674.0000009 magnetization 24.7317479
augmentation part 200.0783658 magnetization 18.5124827
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.220100 electrons x Angstroem
Tr[quadrupol] -14427.756963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001417 eV
added-field ion interaction -9.732540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49420E+00 rms(broyden)= 0.49420E+00
rms(prec ) = 0.51150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8035
5.5428 2.2614 1.5949 1.5949 0.7712 0.7712 0.5415 0.6460 0.6460 0.6548
0.6548 0.3965 0.3965 0.1230 0.3187 0.3187 0.2746 0.2424 0.1942 0.2004
0.1787 0.0794 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.91833528
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403216.96691849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05808760
PAW double counting = 61881.74819533 -60257.81015459
entropy T*S EENTRO = -0.02913372
eigenvalues EBANDS = -2279.55012591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17326263 eV
energy without entropy = -410.14412891 energy(sigma->0) = -410.16355139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13338
total energy-change (2. order) : 0.6102262E-02 (-0.1432514E-02)
number of electron 674.0000009 magnetization 24.5740173
augmentation part 200.0568222 magnetization 18.3257168
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.274568 electrons x Angstroem
Tr[quadrupol] -14427.896430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002206 eV
added-field ion interaction -12.141062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51362E+00 rms(broyden)= 0.51362E+00
rms(prec ) = 0.54887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8457
5.7192 2.1944 1.5823 1.5823 0.8894 0.8894 0.7701 0.7701 0.6890 0.6890
0.6020 0.6020 0.3963 0.3963 0.3767 0.3767 0.1230 0.3046 0.2735 0.2429
0.1939 0.1994 0.2168 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.50902539
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403225.64835536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.18824223
PAW double counting = 61879.14136644 -60255.18730908
entropy T*S EENTRO = -0.02790145
eigenvalues EBANDS = -2268.60068040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16716037 eV
energy without entropy = -410.13925892 energy(sigma->0) = -410.15785988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16563
total energy-change (2. order) : 0.2052665E+00 (-0.9270239E-02)
number of electron 674.0000009 magnetization 24.5147686
augmentation part 199.9575529 magnetization 18.1803813
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.398394 electrons x Angstroem
Tr[quadrupol] -14428.390478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004643 eV
added-field ion interaction -17.616488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65787E+00 rms(broyden)= 0.65786E+00
rms(prec ) = 0.75935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
5.7566 2.1860 1.5814 1.5814 1.0779 1.0779 0.7687 0.7687 0.6786 0.6786
0.5982 0.5982 0.4220 0.4220 0.3892 0.3892 0.1230 0.3049 0.2739 0.2429
0.1939 0.1993 0.2202 0.2202 0.1426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.03116119
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403251.89600499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64936895
PAW double counting = 61912.82261605 -60289.22317605
entropy T*S EENTRO = -0.02501653
eigenvalues EBANDS = -2236.77929436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96189389 eV
energy without entropy = -409.93687736 energy(sigma->0) = -409.95355504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16366
total energy-change (2. order) : 0.8238671E+00 (-0.1001556E-01)
number of electron 674.0000009 magnetization 24.2474872
augmentation part 199.5831478 magnetization 16.9738745
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.489257 electrons x Angstroem
Tr[quadrupol] -14428.775325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007003 eV
added-field ion interaction -21.634308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92749E+00 rms(broyden)= 0.92636E+00
rms(prec ) = 0.11089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8100
5.8100 2.1653 1.5756 1.5756 1.0978 1.0978 0.7690 0.7690 0.6934 0.6934
0.5864 0.5864 0.4367 0.4367 0.3915 0.3915 0.1230 0.3048 0.2742 0.2429
0.2182 0.2182 0.1939 0.1992 0.1702 0.0407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.01098182
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403272.38212662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.70608317
PAW double counting = 61939.11112976 -60315.81005782
entropy T*S EENTRO = -0.02191186
eigenvalues EBANDS = -2212.21057708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.13802678 eV
energy without entropy = -409.11611491 energy(sigma->0) = -409.13072282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13234
total energy-change (2. order) : 0.6424427E+00 (-0.2938216E-02)
number of electron 674.0000009 magnetization 24.0659889
augmentation part 199.1885338 magnetization 17.8061155
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.510755 electrons x Angstroem
Tr[quadrupol] -14429.124304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007632 eV
added-field ion interaction -22.584934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10829E+01 rms(broyden)= 0.10817E+01
rms(prec ) = 0.13319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7873
6.0230 2.1503 1.5530 1.5530 1.0634 1.0634 0.7703 0.7703 0.6793 0.6793
0.5973 0.5973 0.4317 0.4317 0.3923 0.3923 0.1230 0.3038 0.2748 0.2427
0.2186 0.2186 0.1939 0.1992 0.1775 0.0790 0.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.05972665
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403280.86258070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42009703
PAW double counting = 61941.92969467 -60318.68275225
entropy T*S EENTRO = -0.02510104
eigenvalues EBANDS = -2202.79312027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.49558406 eV
energy without entropy = -408.47048302 energy(sigma->0) = -408.48721705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15110
total energy-change (2. order) :-0.2570122E+00 (-0.7739857E-02)
number of electron 674.0000009 magnetization 24.2877352
augmentation part 199.1667348 magnetization 18.1055021
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.505213 electrons x Angstroem
Tr[quadrupol] -14429.489574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007467 eV
added-field ion interaction -22.339874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10606E+01 rms(broyden)= 0.10606E+01
rms(prec ) = 0.12792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7667
6.0042 2.1494 1.5426 1.5426 1.0423 1.0423 0.7706 0.7706 0.6833 0.6833
0.5957 0.5957 0.4349 0.4349 0.3924 0.3924 0.1740 0.1740 0.1230 0.3043
0.2745 0.2428 0.2176 0.2176 0.1939 0.1991 0.1769 0.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.30495097
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403287.18045856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.40963286
PAW double counting = 61935.16809246 -60311.81450741
entropy T*S EENTRO = -0.02834015
eigenvalues EBANDS = -2197.07041825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75259623 eV
energy without entropy = -408.72425608 energy(sigma->0) = -408.74314951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10958
total energy-change (2. order) :-0.2013238E+00 (-0.3556963E-03)
number of electron 674.0000009 magnetization 25.1010714
augmentation part 199.1637986 magnetization 18.8236474
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.513034 electrons x Angstroem
Tr[quadrupol] -14429.552667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007700 eV
added-field ion interaction -22.685682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10665E+01 rms(broyden)= 0.10665E+01
rms(prec ) = 0.12870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
6.1706 2.1678 1.5214 1.5138 1.5138 0.8028 0.8028 0.7744 0.7744 0.6925
0.6925 0.5497 0.5497 0.5675 0.5675 0.2435 0.3979 0.3979 0.1230 0.2992
0.2797 0.2520 0.2520 0.2424 0.2185 0.2185 0.1939 0.1996 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.95890994
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403289.26900296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.31039121
PAW double counting = 61935.57279755 -60312.21711970
entropy T*S EENTRO = -0.02851331
eigenvalues EBANDS = -2194.73983463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.95392004 eV
energy without entropy = -408.92540673 energy(sigma->0) = -408.94441561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16487
total energy-change (2. order) :-0.8724112E+00 (-0.1260118E-01)
number of electron 674.0000009 magnetization 26.6330149
augmentation part 199.1530523 magnetization 19.9739597
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.570518 electrons x Angstroem
Tr[quadrupol] -14430.156810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009522 eV
added-field ion interaction -25.227568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10808E+01 rms(broyden)= 0.10808E+01
rms(prec ) = 0.12942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
6.4597 2.8023 2.2074 1.5002 1.5002 0.8024 0.8024 0.7815 0.7815 0.6923
0.6923 0.6040 0.6040 0.6447 0.5003 0.2372 0.3979 0.3979 0.3033 0.3033
0.1230 0.2999 0.2765 0.2187 0.2187 0.2424 0.2204 0.1939 0.2000 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.41520230
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403304.03850664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.09239602
PAW double counting = 61915.90913644 -60292.41403612
entropy T*S EENTRO = -0.02970863
eigenvalues EBANDS = -2178.21926651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82633128 eV
energy without entropy = -409.79662265 energy(sigma->0) = -409.81642841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17793
total energy-change (2. order) :-0.2045936E+01 (-0.7891369E-01)
number of electron 674.0000009 magnetization 29.1628271
augmentation part 199.1414988 magnetization 21.7576020
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.759066 electrons x Angstroem
Tr[quadrupol] -14430.654614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016856 eV
added-field ion interaction -63.006988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11512E+01 rms(broyden)= 0.11512E+01
rms(prec ) = 0.13460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8956
6.7910 4.4914 2.2808 1.5164 1.5164 0.7851 0.7851 0.7943 0.7943 0.7181
0.7181 0.6579 0.6579 0.6835 0.2366 0.4177 0.4177 0.3853 0.3853 0.1230
0.3265 0.3265 0.2604 0.2604 0.2422 0.2210 0.2210 0.1999 0.1939 0.1787
0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.62844837
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403343.37119102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.40656877
PAW double counting = 61861.02977097 -60237.22195307
entropy T*S EENTRO = -0.02703141
eigenvalues EBANDS = -2102.77533129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87226681 eV
energy without entropy = -411.84523540 energy(sigma->0) = -411.86325634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17904
total energy-change (2. order) : 0.2306755E+01 (-0.9977469E+00)
number of electron 674.0000009 magnetization 29.4393546
augmentation part 199.5565573 magnetization 20.0341694
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -1.035685 electrons x Angstroem
Tr[quadrupol] -14434.094040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031381 eV
added-field ion interaction -64.337300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91554E+00 rms(broyden)= 0.91481E+00
rms(prec ) = 0.10125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
6.7903 4.4941 2.2809 1.5166 1.5166 0.7852 0.7852 0.7943 0.7943 0.7179
0.7179 0.6579 0.6579 0.6839 0.2366 0.4176 0.4176 0.3854 0.3854 0.3266
0.3266 0.1230 0.2603 0.2603 0.2422 0.2210 0.2210 0.1999 0.1939 0.1788
0.1788 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.28361178
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403412.57052439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.08814879
PAW double counting = 61793.27289375 -60169.07740612
entropy T*S EENTRO = -0.01361893
eigenvalues EBANDS = -2031.00706892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56551216 eV
energy without entropy = -409.55189324 energy(sigma->0) = -409.56097252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15155
total energy-change (2. order) : 0.1749672E+00 (-0.4907522E-01)
number of electron 674.0000009 magnetization 28.8132415
augmentation part 199.5361557 magnetization 19.3070592
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.048031 electrons x Angstroem
Tr[quadrupol] -14434.840373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032133 eV
added-field ion interaction -55.723411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99611E+00 rms(broyden)= 0.99608E+00
rms(prec ) = 0.10826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8431
6.7712 4.5087 2.2800 1.5176 1.5176 0.7856 0.7856 0.7945 0.7945 0.7200
0.7200 0.6588 0.6588 0.6806 0.2366 0.4206 0.4206 0.3864 0.3864 0.3250
0.3250 0.1230 0.2612 0.2612 0.2421 0.2209 0.2209 0.1939 0.1999 0.1788
0.1788 0.0236 0.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.89674814
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403420.94915610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.03718790
PAW double counting = 61787.98757233 -60163.77443512
entropy T*S EENTRO = -0.01254409
eigenvalues EBANDS = -2031.03436991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39054500 eV
energy without entropy = -409.37800092 energy(sigma->0) = -409.38636364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14235
total energy-change (2. order) :-0.5777117E+00 (-0.5559853E-02)
number of electron 674.0000009 magnetization 28.8015082
augmentation part 199.5436553 magnetization 19.5054390
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -1.005260 electrons x Angstroem
Tr[quadrupol] -14434.961889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029564 eV
added-field ion interaction -47.450612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95487E+00 rms(broyden)= 0.95487E+00
rms(prec ) = 0.10357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8341
6.7914 4.5543 2.2574 1.5185 1.5185 0.7847 0.7847 0.7923 0.7923 0.7145
0.7145 0.6531 0.6531 0.6888 0.2365 0.4323 0.4323 0.3894 0.3894 0.2097
0.2097 0.3226 0.3226 0.1230 0.2614 0.2614 0.2419 0.2211 0.2211 0.1999
0.1939 0.1800 0.1800 0.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.17211678
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403414.31768200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.52539602
PAW double counting = 61783.45295274 -60159.07491735
entropy T*S EENTRO = -0.01381066
eigenvalues EBANDS = -2046.17076409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96825670 eV
energy without entropy = -409.95444604 energy(sigma->0) = -409.96365315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13674
total energy-change (2. order) :-0.4396637E-01 (-0.2916911E-02)
number of electron 674.0000009 magnetization 30.5034465
augmentation part 199.5452466 magnetization 21.2167414
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.957698 electrons x Angstroem
Tr[quadrupol] -14434.715726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026833 eV
added-field ion interaction -42.348165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92028E+00 rms(broyden)= 0.92028E+00
rms(prec ) = 0.10042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8759
7.0264 5.6428 2.2294 1.5270 1.5270 0.7775 0.7775 0.7908 0.7908 0.7641
0.7641 0.5078 0.5078 0.6553 0.6553 0.6387 0.2365 0.4462 0.4462 0.3926
0.3926 0.1230 0.3188 0.3188 0.2787 0.2787 0.2429 0.2218 0.2218 0.2113
0.2113 0.1998 0.1939 0.1780 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.27729464
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403404.98975115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.43514271
PAW double counting = 61808.78942053 -60184.33568157
entropy T*S EENTRO = -0.01359688
eigenvalues EBANDS = -2060.63350322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01222308 eV
energy without entropy = -409.99862619 energy(sigma->0) = -410.00769078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16666
total energy-change (2. order) : 0.2287195E+01 (-0.8087414E-01)
number of electron 674.0000009 magnetization 29.7227181
augmentation part 199.5508932 magnetization 19.8230716
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.007509 electrons x Angstroem
Tr[quadrupol] -14435.351871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029697 eV
added-field ion interaction -44.550757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98774E+00 rms(broyden)= 0.98774E+00
rms(prec ) = 0.10666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8510
7.0525 5.3362 2.2272 1.5291 1.5291 0.7742 0.7742 0.7911 0.7911 0.7671
0.7671 0.6563 0.6563 0.4607 0.4607 0.6415 0.3016 0.2365 0.4586 0.4586
0.3951 0.3951 0.1230 0.3142 0.3142 0.2970 0.2801 0.2225 0.2225 0.2435
0.2140 0.2140 0.1939 0.1997 0.1787 0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.07183904
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403420.80971488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.24843177
PAW double counting = 61838.99095202 -60214.26071421
entropy T*S EENTRO = -0.00767972
eigenvalues EBANDS = -2042.41659408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.72502820 eV
energy without entropy = -407.71734848 energy(sigma->0) = -407.72246830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13498
total energy-change (2. order) :-0.9164341E+00 (-0.9420650E-02)
number of electron 674.0000009 magnetization 26.3475057
augmentation part 199.5398381 magnetization 16.6987362
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.008678 electrons x Angstroem
Tr[quadrupol] -14435.266151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029766 eV
added-field ion interaction -44.602449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97176E+00 rms(broyden)= 0.97176E+00
rms(prec ) = 0.10547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
7.5314 3.2022 2.2165 1.8075 1.5370 1.5370 0.7493 0.7493 0.7909 0.7909
0.6307 0.6307 0.7817 0.7817 0.6518 0.6518 0.6499 0.2365 0.4765 0.4765
0.4003 0.4003 0.3765 0.1230 0.3006 0.3006 0.2832 0.2832 0.2224 0.2224
0.2433 0.2111 0.2111 0.1939 0.1995 0.1786 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.02007792
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403418.69912977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.54226319
PAW double counting = 61827.32674190 -60202.73651961
entropy T*S EENTRO = -0.00944463
eigenvalues EBANDS = -2044.54390319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.64146232 eV
energy without entropy = -408.63201769 energy(sigma->0) = -408.63831411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17046
total energy-change (2. order) :-0.2307879E+01 (-0.8464763E-01)
number of electron 674.0000009 magnetization 23.0205566
augmentation part 199.5428274 magnetization 14.6598541
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.014111 electrons x Angstroem
Tr[quadrupol] -14435.224606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030087 eV
added-field ion interaction -44.842695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92581E+00 rms(broyden)= 0.92580E+00
rms(prec ) = 0.10114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
7.9278 2.7788 2.7788 2.2011 1.5377 1.5377 0.7390 0.7390 0.7921 0.7921
0.7178 0.7178 0.7735 0.7735 0.6475 0.6475 0.6461 0.4820 0.4820 0.2365
0.4026 0.4026 0.4025 0.3099 0.3099 0.1230 0.3023 0.2219 0.2219 0.2643
0.2558 0.2424 0.2067 0.2067 0.1996 0.1939 0.1782 0.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.77951027
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403407.40299346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64603266
PAW double counting = 61757.31407214 -60132.92171854
entropy T*S EENTRO = -0.02357885
eigenvalues EBANDS = -2055.79911707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94934100 eV
energy without entropy = -410.92576215 energy(sigma->0) = -410.94148138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17219
total energy-change (2. order) :-0.1988044E+01 (-0.1364843E+00)
number of electron 674.0000009 magnetization 20.9433897
augmentation part 199.5503012 magnetization 14.2518764
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.961643 electrons x Angstroem
Tr[quadrupol] -14434.722069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027054 eV
added-field ion interaction -42.522633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90808E+00 rms(broyden)= 0.90806E+00
rms(prec ) = 0.99004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8506
8.0313 2.9455 2.9455 2.2010 1.5357 1.5357 0.7368 0.7368 0.7499 0.7499
0.7931 0.7931 0.7690 0.7690 0.6477 0.6477 0.6338 0.2365 0.4727 0.4727
0.4052 0.4052 0.3991 0.3176 0.3176 0.3061 0.1230 0.2643 0.2643 0.2216
0.2216 0.2430 0.2077 0.2077 0.1939 0.1997 0.1778 0.1578 0.1357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.10260524
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403383.90431679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00490278
PAW double counting = 61698.08417640 -60073.88849120
entropy T*S EENTRO = -0.03264120
eigenvalues EBANDS = -2081.76207257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.93738548 eV
energy without entropy = -412.90474428 energy(sigma->0) = -412.92650508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16096
total energy-change (2. order) :-0.8587727E+00 (-0.4405005E-01)
number of electron 674.0000009 magnetization 22.3014825
augmentation part 199.3351537 magnetization 17.2869133
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.934710 electrons x Angstroem
Tr[quadrupol] -14434.424731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025560 eV
added-field ion interaction -41.331661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11339E+01 rms(broyden)= 0.11337E+01
rms(prec ) = 0.12501E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8377
8.0963 3.3047 2.1727 1.5416 1.5416 1.3547 1.3547 0.7427 0.7427 0.7900
0.7900 0.6919 0.6919 0.8102 0.8102 0.6372 0.6372 0.6719 0.5160 0.5160
0.2365 0.3982 0.3982 0.4084 0.3225 0.3225 0.1230 0.3158 0.2795 0.2795
0.2220 0.2220 0.2430 0.2094 0.2094 0.1996 0.1939 0.1764 0.1764 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.29507101
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403370.73926800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32524472
PAW double counting = 61653.86359036 -60029.84271172
entropy T*S EENTRO = -0.03794599
eigenvalues EBANDS = -2096.11859038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79615813 eV
energy without entropy = -413.75821214 energy(sigma->0) = -413.78350947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14950
total energy-change (2. order) :-0.9994162E-01 (-0.2681995E-01)
number of electron 674.0000009 magnetization 25.7878191
augmentation part 199.1446965 magnetization 20.2436124
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.944395 electrons x Angstroem
Tr[quadrupol] -14434.631862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026093 eV
added-field ion interaction -41.759938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12198E+01 rms(broyden)= 0.12195E+01
rms(prec ) = 0.13718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9358
8.5552 6.7947 2.1456 1.6531 1.6531 1.3781 1.3781 0.9786 0.9786 0.7395
0.7395 0.7755 0.7755 0.6668 0.6668 0.6708 0.6033 0.6033 0.5543 0.5543
0.2365 0.4876 0.4341 0.3953 0.3953 0.3160 0.3160 0.1230 0.2735 0.2735
0.2222 0.2222 0.2555 0.2420 0.2075 0.2075 0.1939 0.1996 0.1786 0.1567
0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.86626240
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403378.18187789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62304523
PAW double counting = 61707.22662175 -60083.13061010
entropy T*S EENTRO = -0.03467777
eigenvalues EBANDS = -2088.72331522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89609975 eV
energy without entropy = -413.86142198 energy(sigma->0) = -413.88454049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17858
total energy-change (2. order) : 0.1667706E+01 (-0.2495827E+00)
number of electron 674.0000009 magnetization 29.3187859
augmentation part 199.6370170 magnetization 20.6333220
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.063517 electrons x Angstroem
Tr[quadrupol] -14436.633861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033090 eV
added-field ion interaction -47.027362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78539E+00 rms(broyden)= 0.78468E+00
rms(prec ) = 0.85252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
9.6327 10.2126 2.1434 1.7681 1.7681 1.3324 1.3324 1.2007 1.2007 0.7383
0.7383 0.7743 0.7743 0.6401 0.6401 0.6189 0.6189 0.6377 0.6377 0.2365
0.5011 0.5011 0.5039 0.3969 0.3969 0.3901 0.1230 0.3025 0.3025 0.2790
0.2790 0.2220 0.2220 0.2659 0.2430 0.2074 0.2074 0.1939 0.1996 0.1782
0.1567 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.59184015
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403409.76852384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.44733374
PAW double counting = 61802.37673094 -60177.80101148
entropy T*S EENTRO = -0.01716300
eigenvalues EBANDS = -2051.51605169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.22839332 eV
energy without entropy = -412.21123031 energy(sigma->0) = -412.22267232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17902
total energy-change (2. order) : 0.3082667E+01 (-0.3928272E+00)
number of electron 674.0000009 magnetization 37.3233908
augmentation part 199.6679765 magnetization 27.1211954
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.288157 electrons x Angstroem
Tr[quadrupol] -14440.025572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048545 eV
added-field ion interaction -53.117258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99735E+00 rms(broyden)= 0.99733E+00
rms(prec ) = 0.10721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1243
14.3540 9.3837 2.2043 1.7212 1.7212 1.2977 1.2977 1.3490 1.3490 0.7385
0.7385 0.7770 0.7770 0.6264 0.6264 0.6702 0.6702 0.6151 0.6151 0.2365
0.5016 0.5016 0.5082 0.3979 0.3979 0.4287 0.1230 0.3080 0.3080 0.2939
0.2782 0.2782 0.2221 0.2221 0.2509 0.2419 0.2074 0.2074 0.1996 0.1939
0.1782 0.1567 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.48648947
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403465.48587093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.60557870
PAW double counting = 61926.72583026 -60301.96100188
entropy T*S EENTRO = -0.00995267
eigenvalues EBANDS = -1988.96525148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14572668 eV
energy without entropy = -409.13577402 energy(sigma->0) = -409.14240913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17833
total energy-change (2. order) : 0.9709680E+01 (-0.4921880E+00)
number of electron 674.0000009 magnetization 30.3578095
augmentation part 199.6208791 magnetization 18.9045676
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -1.576240 electrons x Angstroem
Tr[quadrupol] -14440.582593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.072686 eV
added-field ion interaction -116.728590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14687E+01 rms(broyden)= 0.14687E+01
rms(prec ) = 0.15334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0581
11.7870 9.9424 2.1698 1.7661 1.7661 1.3077 1.3077 1.2999 1.2999 0.7382
0.7382 0.7771 0.7771 0.6318 0.6318 0.6736 0.6736 0.6242 0.6242 0.5138
0.5138 0.2365 0.5201 0.1872 0.3970 0.3970 0.4048 0.1230 0.3101 0.3101
0.2912 0.2818 0.2818 0.2221 0.2221 0.2520 0.2424 0.2074 0.2074 0.1996
0.1939 0.1782 0.1567 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1236.85101564
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403537.64802919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.36067614
PAW double counting = 62092.23312926 -60467.24515323
entropy T*S EENTRO = 0.01228086
eigenvalues EBANDS = -1852.45841827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.43604693 eV
energy without entropy = -399.44832779 energy(sigma->0) = -399.44014055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17600
total energy-change (2. order) :-0.8527633E+01 (-0.3120197E+00)
number of electron 674.0000009 magnetization 29.8811977
augmentation part 199.6915831 magnetization 19.3451956
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -1.307272 electrons x Angstroem
Tr[quadrupol] -14439.461287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049997 eV
added-field ion interaction -73.407596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10507E+01 rms(broyden)= 0.10507E+01
rms(prec ) = 0.11370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
9.8295 7.4191 1.7069 1.7069 1.3155 1.3155 1.2683 0.7995 0.7995 0.6363
0.6363 0.7636 0.7636 0.2772 0.2772 0.7626 0.6269 0.6269 0.6093 0.4740
0.4740 0.4689 0.4404 0.3863 0.3404 0.2405 0.2405 0.1230 0.3110 0.2840
0.2440 0.2440 0.2427 0.1524 0.1688 0.1688 0.2068 0.1870 0.1994 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1280.19469985
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403463.70245165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39687649
PAW double counting = 61971.00595848 -60346.16352986
entropy T*S EENTRO = -0.01066392
eigenvalues EBANDS = -1970.14302164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.96368040 eV
energy without entropy = -407.95301648 energy(sigma->0) = -407.96012576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17898
total energy-change (2. order) :-0.2933657E+01 (-0.7053833E+00)
number of electron 674.0000009 magnetization 25.5479686
augmentation part 199.9003292 magnetization 15.2545183
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.715969 electrons x Angstroem
Tr[quadrupol] -14433.008917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014997 eV
added-field ion interaction -57.293553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90469E+00 rms(broyden)= 0.90464E+00
rms(prec ) = 0.97113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
8.3479 8.4032 1.9052 1.9052 1.3135 1.3135 1.3733 0.7973 0.7973 0.8605
0.8605 0.6457 0.6457 0.3317 0.2829 0.7859 0.6373 0.6373 0.5882 0.4817
0.4817 0.4645 0.4645 0.4469 0.2647 0.2647 0.3382 0.3216 0.3216 0.1203
0.2615 0.2402 0.2402 0.2350 0.1536 0.1696 0.1696 0.1864 0.1997 0.1963
0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.34374266
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403298.43766525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51178345
PAW double counting = 61955.63092887 -60332.19688372
entropy T*S EENTRO = -0.00932617
eigenvalues EBANDS = -2150.19836927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89733758 eV
energy without entropy = -410.88801140 energy(sigma->0) = -410.89422885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17859
total energy-change (2. order) :-0.1144443E+01 (-0.6009900E+00)
number of electron 674.0000009 magnetization 20.0456019
augmentation part 200.0328814 magnetization 11.2181495
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.403159 electrons x Angstroem
Tr[quadrupol] -14431.014413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004755 eV
added-field ion interaction -23.841576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92097E+00 rms(broyden)= 0.92089E+00
rms(prec ) = 0.10045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
9.2453 7.1653 1.9669 1.9669 1.3974 1.3974 1.5317 0.7431 0.7431 0.9514
0.9514 0.6445 0.6445 0.3401 0.2802 0.7750 0.6416 0.6416 0.5085 0.5085
0.5734 0.4776 0.4776 0.4570 0.3827 0.3244 0.3244 0.1255 0.3054 0.2522
0.2522 0.2649 0.2437 0.2437 0.2332 0.1558 0.1767 0.1767 0.1715 0.1817
0.1996 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.80596156
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403191.60498875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41835888
PAW double counting = 61847.99726022 -60224.47653780
entropy T*S EENTRO = -0.01975423
eigenvalues EBANDS = -2290.62053235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04178062 eV
energy without entropy = -412.02202638 energy(sigma->0) = -412.03519587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17845
total energy-change (2. order) : 0.2568271E+00 (-0.8260016E-01)
number of electron 674.0000009 magnetization 14.1827731
augmentation part 200.5141567 magnetization 9.1254583
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.153326 electrons x Angstroem
Tr[quadrupol] -14428.853066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000688 eV
added-field ion interaction -11.812046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10330E+01 rms(broyden)= 0.10318E+01
rms(prec ) = 0.11554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9280
10.7960 5.1467 2.1576 2.1576 1.4607 1.4607 1.4119 0.5280 1.0477 1.0477
0.7113 0.7113 0.2384 0.7940 0.5750 0.5750 0.5593 0.5593 0.6960 0.5750
0.5750 0.4685 0.4685 0.4709 0.4709 0.4014 0.0915 0.3770 0.3131 0.3083
0.2642 0.2642 0.2101 0.2101 0.1548 0.2537 0.2426 0.2362 0.1641 0.1708
0.1849 0.1998 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.83955873
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403107.71711614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59408867
PAW double counting = 61673.27995460 -60049.59250541
entropy T*S EENTRO = -0.02167615
eigenvalues EBANDS = -2385.62570964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.78495350 eV
energy without entropy = -411.76327735 energy(sigma->0) = -411.77772811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17684
total energy-change (2. order) :-0.3824631E-01 (-0.8311943E-01)
number of electron 674.0000009 magnetization 12.6408480
augmentation part 200.5511014 magnetization 9.8891561
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.168650 electrons x Angstroem
Tr[quadrupol] -14426.006406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000832 eV
added-field ion interaction 9.973461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12734E+01 rms(broyden)= 0.12734E+01
rms(prec ) = 0.13838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
11.4481 4.3370 2.1713 2.1713 1.4673 1.4673 0.8174 1.3714 1.0758 1.0758
0.6829 0.6829 0.6511 0.6511 0.2315 0.7463 0.7463 0.4544 0.4544 0.5742
0.5742 0.4421 0.4421 0.4900 0.4900 0.0505 0.3956 0.3813 0.2167 0.2167
0.2724 0.2724 0.3200 0.3114 0.1735 0.1735 0.1577 0.1663 0.2580 0.2427
0.2362 0.1874 0.1997 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.62492156
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403014.92874100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61589399
PAW double counting = 61583.39433793 -59959.74159374
entropy T*S EENTRO = 0.00070187
eigenvalues EBANDS = -2500.24717226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.82319980 eV
energy without entropy = -411.82390167 energy(sigma->0) = -411.82343376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15516
total energy-change (2. order) : 0.4288468E+00 (-0.8164995E-02)
number of electron 674.0000009 magnetization 14.2643355
augmentation part 200.5797099 magnetization 11.9336067
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.261978 electrons x Angstroem
Tr[quadrupol] -14425.007292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002008 eV
added-field ion interaction 13.147645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13468E+01 rms(broyden)= 0.13468E+01
rms(prec ) = 0.14527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7797
7.8364 2.7524 2.7524 1.8681 1.8681 0.7155 0.5252 0.5252 0.9071 0.8173
0.8173 0.4642 0.4642 0.6701 0.6701 0.1587 0.4982 0.4982 0.5765 0.5411
0.4869 0.4869 0.3077 0.3077 0.3468 0.3340 0.1506 0.1506 0.2969 0.2690
0.2690 0.2803 0.2356 0.1689 0.1689 0.1803 0.2115 0.2037 0.2037 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.79792951
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402987.20459863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.05732169
PAW double counting = 61563.61027892 -59939.96763483
entropy T*S EENTRO = 0.00607610
eigenvalues EBANDS = -2531.15217765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39435303 eV
energy without entropy = -411.40042913 energy(sigma->0) = -411.39637839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16848
total energy-change (2. order) : 0.7930311E+00 (-0.7322672E-02)
number of electron 674.0000009 magnetization 14.1671696
augmentation part 200.5841188 magnetization 11.4870325
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.331140 electrons x Angstroem
Tr[quadrupol] -14424.543463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003208 eV
added-field ion interaction 15.630571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14431E+01 rms(broyden)= 0.14431E+01
rms(prec ) = 0.15482E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8100
9.0025 2.6171 2.6171 1.8511 1.8511 1.1808 0.6207 0.6207 0.9481 0.4160
0.4160 0.8126 0.8126 0.2415 0.6849 0.6849 0.5253 0.5253 0.6250 0.5112
0.5112 0.5115 0.3225 0.3225 0.3616 0.3326 0.3326 0.2965 0.1443 0.1443
0.2775 0.2613 0.2613 0.1980 0.1980 0.1680 0.1680 0.1764 0.1989 0.2230
0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.27965564
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402969.93628678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.75517670
PAW double counting = 61598.11021234 -59974.53288782
entropy T*S EENTRO = 0.00775861
eigenvalues EBANDS = -2550.74340250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60132196 eV
energy without entropy = -410.60908056 energy(sigma->0) = -410.60390816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16011
total energy-change (2. order) :-0.1645475E+00 (-0.1166174E-01)
number of electron 674.0000009 magnetization 15.1509281
augmentation part 200.5832698 magnetization 12.4863185
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.217727 electrons x Angstroem
Tr[quadrupol] -14425.390031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001387 eV
added-field ion interaction 8.328383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14520E+01 rms(broyden)= 0.14520E+01
rms(prec ) = 0.15450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7930
8.9530 2.5795 2.5795 1.8514 1.8514 0.9565 0.7372 0.7372 0.4232 0.4232
0.9339 0.8020 0.8020 0.1985 0.6812 0.6812 0.5592 0.5592 0.6316 0.5137
0.5137 0.5114 0.3264 0.3264 0.1157 0.3616 0.3301 0.3301 0.2064 0.2064
0.1589 0.1589 0.2989 0.2892 0.1671 0.1754 0.1992 0.1992 0.2656 0.2378
0.2378 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.97928835
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402997.47813066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.52686102
PAW double counting = 61569.54575300 -59945.99971715
entropy T*S EENTRO = 0.00730856
eigenvalues EBANDS = -2515.80568441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76586945 eV
energy without entropy = -410.77317800 energy(sigma->0) = -410.76830563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16125
total energy-change (2. order) :-0.2786093E+00 (-0.1176002E-01)
number of electron 674.0000009 magnetization 15.6064134
augmentation part 200.5428586 magnetization 12.6730244
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.081966 electrons x Angstroem
Tr[quadrupol] -14426.873099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction 3.869005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14244E+01 rms(broyden)= 0.14244E+01
rms(prec ) = 0.15130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
8.9609 2.3466 2.3466 1.8721 1.8721 1.0753 1.0753 0.4369 0.4369 0.9373
0.9373 0.4424 0.4424 0.8033 0.6962 0.6962 0.3930 0.3930 0.5091 0.5091
0.6208 0.5150 0.5150 0.5208 0.3145 0.3145 0.1106 0.3623 0.3295 0.3295
0.1481 0.1977 0.1977 0.1667 0.1753 0.1803 0.1995 0.2162 0.2949 0.2706
0.2662 0.2662 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52110067
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403039.15183363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22653388
PAW double counting = 61567.69592671 -59944.25254037
entropy T*S EENTRO = 0.00367595
eigenvalues EBANDS = -2469.54579386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.04447878 eV
energy without entropy = -411.04815473 energy(sigma->0) = -411.04570410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17256
total energy-change (2. order) :-0.4144179E+00 (-0.1934681E-01)
number of electron 674.0000009 magnetization 13.5693402
augmentation part 200.4566757 magnetization 10.5969036
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.128668 electrons x Angstroem
Tr[quadrupol] -14428.452439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction -6.457347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14141E+01 rms(broyden)= 0.14141E+01
rms(prec ) = 0.14728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
9.3811 1.9311 1.9311 1.6631 1.6631 2.0168 2.0168 1.0268 1.0268 0.3525
0.3525 0.6522 0.6522 0.4143 0.4143 0.6986 0.6986 0.7507 0.5317 0.5317
0.5875 0.5875 0.5957 0.4855 0.3106 0.3106 0.1386 0.1386 0.3760 0.3486
0.3486 0.1877 0.1877 0.3041 0.2854 0.1672 0.1749 0.2710 0.2567 0.2567
0.2173 0.2348 0.1921 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.19446127
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403096.13417781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78533884
PAW double counting = 61557.08928506 -59933.90670303
entropy T*S EENTRO = 0.00191770
eigenvalues EBANDS = -2401.94747056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45889669 eV
energy without entropy = -411.46081438 energy(sigma->0) = -411.45953592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17419
total energy-change (2. order) :-0.9171359E+00 (-0.1188637E-01)
number of electron 674.0000009 magnetization 12.8711777
augmentation part 200.3998482 magnetization 10.6044801
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.278976 electrons x Angstroem
Tr[quadrupol] -14429.183969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002277 eV
added-field ion interaction -14.833026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14335E+01 rms(broyden)= 0.14335E+01
rms(prec ) = 0.14563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
5.1305 2.7258 2.7258 2.6085 1.7252 1.7252 0.4533 0.3467 0.9095 0.9095
0.5595 0.5595 0.3088 0.3088 0.7003 0.7003 0.5803 0.5803 0.6532 0.5300
0.5300 0.4211 0.4211 0.1204 0.3568 0.1362 0.2047 0.2047 0.3211 0.2412
0.2412 0.3022 0.2790 0.2569 0.2569 0.2329 0.2097 0.1695 0.1834 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.81698955
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403128.77909243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99143896
PAW double counting = 61530.64816834 -59907.92135164
entropy T*S EENTRO = 0.00988959
eigenvalues EBANDS = -2360.60052680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37603258 eV
energy without entropy = -412.38592217 energy(sigma->0) = -412.37932911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16456
total energy-change (2. order) :-0.4223781E+00 (-0.4914587E-02)
number of electron 674.0000009 magnetization 12.3934202
augmentation part 200.3581248 magnetization 10.3312271
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.319033 electrons x Angstroem
Tr[quadrupol] -14429.200496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002978 eV
added-field ion interaction -16.962872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13395E+01 rms(broyden)= 0.13395E+01
rms(prec ) = 0.13495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7207
5.3514 2.4058 2.5964 1.7086 1.6719 1.6719 0.9999 0.9266 0.9266 0.3514
0.5050 0.5050 0.3545 0.3545 0.6921 0.6921 0.6722 0.5818 0.5818 0.5297
0.5297 0.4211 0.4211 0.3573 0.1142 0.1893 0.1893 0.1378 0.3213 0.2740
0.2740 0.3030 0.2789 0.2563 0.2563 0.2387 0.2092 0.1875 0.1656 0.1708
0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.68644333
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403139.53580493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75607416
PAW double counting = 61558.97107443 -59936.53950010
entropy T*S EENTRO = 0.01058721
eigenvalues EBANDS = -2347.60573666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.79841070 eV
energy without entropy = -412.80899790 energy(sigma->0) = -412.80193977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12757
total energy-change (2. order) :-0.3097650E+00 (-0.6510965E-03)
number of electron 674.0000009 magnetization 12.2052404
augmentation part 200.3676898 magnetization 10.2584189
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.321344 electrons x Angstroem
Tr[quadrupol] -14429.393604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003021 eV
added-field ion interaction -17.085740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13425E+01 rms(broyden)= 0.13425E+01
rms(prec ) = 0.13537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7429
5.2970 2.4873 2.5839 2.0739 2.0739 1.5100 1.5100 1.0096 1.0096 0.4074
0.5319 0.5319 0.7057 0.6981 0.6981 0.5951 0.5951 0.2749 0.2749 0.5599
0.5599 0.4358 0.3229 0.3229 0.1112 0.1112 0.3969 0.3489 0.3489 0.1254
0.1363 0.3065 0.3010 0.2759 0.2603 0.2531 0.2357 0.2076 0.1661 0.1867
0.1836 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.56353123
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403141.41527775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43484989
PAW double counting = 61551.32768566 -59928.93281824
entropy T*S EENTRO = 0.01099538
eigenvalues EBANDS = -2345.55559368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10817566 eV
energy without entropy = -413.11917104 energy(sigma->0) = -413.11184079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12296
total energy-change (2. order) : 0.1528591E-01 (-0.8017523E-03)
number of electron 674.0000009 magnetization 12.3994195
augmentation part 200.3807956 magnetization 10.4813452
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.290189 electrons x Angstroem
Tr[quadrupol] -14429.014140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002464 eV
added-field ion interaction -17.160904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14049E+01 rms(broyden)= 0.14049E+01
rms(prec ) = 0.14178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7522
5.2904 2.5812 2.4680 2.4680 2.0127 1.6252 1.6252 0.9199 0.9199 0.4096
0.7391 0.7391 0.7060 0.7060 0.2324 0.2324 0.5763 0.5763 0.5947 0.5947
0.6262 0.4331 0.4222 0.3922 0.3922 0.3090 0.3090 0.3331 0.1914 0.1914
0.1337 0.1337 0.3022 0.2782 0.2391 0.2391 0.2550 0.2429 0.2054 0.1842
0.1662 0.1723 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.48892497
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403131.61608291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42616627
PAW double counting = 61533.09877743 -59910.60283864
entropy T*S EENTRO = 0.01136971
eigenvalues EBANDS = -2355.35765845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09288975 eV
energy without entropy = -413.10425946 energy(sigma->0) = -413.09667965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11059
total energy-change (2. order) : 0.1569552E-01 (-0.5364556E-03)
number of electron 674.0000009 magnetization 11.9739959
augmentation part 200.3699082 magnetization 10.0196375
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.321220 electrons x Angstroem
Tr[quadrupol] -14429.275755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003019 eV
added-field ion interaction -19.954343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13725E+01 rms(broyden)= 0.13725E+01
rms(prec ) = 0.13843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7663
5.4415 2.5548 2.5548 2.2670 2.5882 1.5764 1.5764 0.9093 0.9093 0.4517
0.8858 0.8858 0.2878 0.2878 0.4842 0.4842 0.6883 0.6883 0.5981 0.5981
0.6201 0.5230 0.5230 0.4590 0.3193 0.3193 0.4019 0.3665 0.3665 0.1515
0.1515 0.1169 0.3062 0.2987 0.1468 0.2763 0.2534 0.2534 0.2370 0.2078
0.1664 0.1842 0.1782 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.69493137
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403140.97052089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44023291
PAW double counting = 61542.61644777 -59920.17879992
entropy T*S EENTRO = 0.01105149
eigenvalues EBANDS = -2343.14898881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.07719423 eV
energy without entropy = -413.08824572 energy(sigma->0) = -413.08087806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13617
total energy-change (2. order) :-0.1996213E+00 (-0.1407637E-02)
number of electron 674.0000009 magnetization 12.9813358
augmentation part 200.3607888 magnetization 11.1535089
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.359324 electrons x Angstroem
Tr[quadrupol] -14429.629595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003777 eV
added-field ion interaction -21.249321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13154E+01 rms(broyden)= 0.13154E+01
rms(prec ) = 0.13256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7671
3.5274 3.5274 3.6669 1.9347 1.9347 1.4564 1.0916 1.0916 0.9138 0.9138
0.9032 0.2663 0.2663 0.6819 0.6819 0.6942 0.6942 0.3806 0.3806 0.4448
0.4448 0.0642 0.4409 0.3870 0.3870 0.2053 0.2053 0.3243 0.3243 0.1646
0.1646 0.1779 0.1779 0.1863 0.3105 0.2797 0.2797 0.2349 0.2349 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.39919460
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403151.23854686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25545544
PAW double counting = 61556.00362335 -59933.69180469
entropy T*S EENTRO = 0.01411308
eigenvalues EBANDS = -2331.47730233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27681555 eV
energy without entropy = -413.29092863 energy(sigma->0) = -413.28151991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17874
total energy-change (2. order) :-0.3272601E+00 (-0.1127902E+00)
number of electron 674.0000009 magnetization 9.0844446
augmentation part 199.8089456 magnetization 6.1992131
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.617171 electrons x Angstroem
Tr[quadrupol] -14431.770787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011143 eV
added-field ion interaction -34.656186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10382E+01
rms(prec ) = 0.10830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7702
3.5367 3.5367 3.7282 1.9823 1.9823 1.6345 1.2222 1.2222 0.4131 0.4131
0.8917 0.8518 0.8518 0.2182 0.2182 0.5730 0.5730 0.6593 0.6593 0.5506
0.5506 0.4375 0.4375 0.4435 0.0750 0.3589 0.3589 0.1953 0.1953 0.3034
0.3034 0.2712 0.2712 0.2711 0.2711 0.2457 0.1704 0.1704 0.1653 0.1798
0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.98496274
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403228.06555654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37967532
PAW double counting = 61686.86682001 -60065.18154289
entropy T*S EENTRO = 0.00544159
eigenvalues EBANDS = -2241.05232772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.60407565 eV
energy without entropy = -413.60951724 energy(sigma->0) = -413.60588951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17263
total energy-change (2. order) :-0.4860477E+00 (-0.2206537E-01)
number of electron 674.0000009 magnetization 8.2451549
augmentation part 199.9240897 magnetization 6.2959579
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.453777 electrons x Angstroem
Tr[quadrupol] -14430.371193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006024 eV
added-field ion interaction -25.481075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10891E+01 rms(broyden)= 0.10891E+01
rms(prec ) = 0.11197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7645
3.6934 3.6934 3.7167 1.9332 1.9332 1.6687 1.3221 1.3221 0.3429 0.3429
0.8396 0.8396 0.6380 0.6380 0.7706 0.7706 0.2531 0.2531 0.6807 0.4513
0.4513 0.4458 0.4458 0.4659 0.0748 0.1980 0.1980 0.3593 0.3593 0.3050
0.3050 0.2771 0.2771 0.2580 0.2580 0.1565 0.1565 0.1831 0.1724 0.1753
0.2460 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.16519317
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403178.45048718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49360613
PAW double counting = 61635.73478563 -60014.02411954
entropy T*S EENTRO = 0.01008401
eigenvalues EBANDS = -2299.47763742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09012334 eV
energy without entropy = -414.10020734 energy(sigma->0) = -414.09348467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13597
total energy-change (2. order) : 0.7589398E-01 (-0.5287060E-02)
number of electron 674.0000009 magnetization 8.1630492
augmentation part 199.9900997 magnetization 6.4362304
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.434123 electrons x Angstroem
Tr[quadrupol] -14430.245040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005514 eV
added-field ion interaction -24.377418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10748E+01 rms(broyden)= 0.10748E+01
rms(prec ) = 0.10988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7788
3.8407 3.8407 3.7256 2.1748 2.1748 1.6989 1.3773 1.3773 0.9900 0.8303
0.8303 0.2973 0.2973 0.4693 0.4693 0.6629 0.6629 0.6892 0.6449 0.4560
0.4560 0.4600 0.3772 0.3772 0.1519 0.1519 0.0745 0.2081 0.2081 0.3602
0.3602 0.3039 0.3039 0.2796 0.2796 0.2568 0.2568 0.2456 0.1654 0.1654
0.1688 0.1828 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.26936050
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403172.37290830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43440230
PAW double counting = 61631.42086087 -60009.70936540
entropy T*S EENTRO = 0.00974167
eigenvalues EBANDS = -2306.52477285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01422936 eV
energy without entropy = -414.02397103 energy(sigma->0) = -414.01747658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12238
total energy-change (2. order) : 0.1232063E+00 (-0.5073184E-02)
number of electron 674.0000009 magnetization 8.1748544
augmentation part 199.8888726 magnetization 6.2862696
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.432631 electrons x Angstroem
Tr[quadrupol] -14430.247441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005476 eV
added-field ion interaction -24.293648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10784E+01 rms(broyden)= 0.10784E+01
rms(prec ) = 0.11156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7933
5.9258 3.9205 1.7673 1.7673 2.0160 1.6231 1.6231 1.5696 1.5696 1.0109
0.8393 0.8393 0.7742 0.7742 0.6636 0.6414 0.1455 0.1455 0.4570 0.4570
0.4930 0.4930 0.3055 0.3055 0.4524 0.0572 0.0833 0.0833 0.3662 0.3662
0.3102 0.3102 0.3041 0.3041 0.2804 0.2804 0.1548 0.1705 0.1705 0.1829
0.1829 0.2310 0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.35316925
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403171.28403228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44709941
PAW double counting = 61642.03988042 -60020.32155678
entropy T*S EENTRO = 0.01698914
eigenvalues EBANDS = -2307.60102407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89102305 eV
energy without entropy = -413.90801218 energy(sigma->0) = -413.89668609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10556
total energy-change (2. order) : 0.4038707E-01 (-0.5886764E-04)
number of electron 674.0000009 magnetization 12.5735089
augmentation part 199.8868600 magnetization 10.6824613
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.433261 electrons x Angstroem
Tr[quadrupol] -14430.251379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005492 eV
added-field ion interaction -24.329026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10778E+01 rms(broyden)= 0.10778E+01
rms(prec ) = 0.11154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
4.1875 3.0952 2.2258 2.2258 1.9648 1.1009 0.7171 0.7171 0.9632 0.7961
0.7961 0.7179 0.7179 0.1441 0.6483 0.6483 0.5694 0.1644 0.1644 0.3683
0.3683 0.0513 0.4270 0.3877 0.3877 0.2965 0.2965 0.1311 0.1311 0.3245
0.1676 0.1704 0.1875 0.2150 0.2962 0.2818 0.2729 0.2488 0.2488 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.31777439
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403171.42427488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.48006526
PAW double counting = 61642.43272156 -60020.71353105
entropy T*S EENTRO = 0.01726857
eigenvalues EBANDS = -2307.41911168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85063597 eV
energy without entropy = -413.86790455 energy(sigma->0) = -413.85639216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17906
total energy-change (2. order) : 0.1133654E+01 (-0.1838795E+00)
number of electron 674.0000009 magnetization 10.2381120
augmentation part 199.8160234 magnetization 7.6226917
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.674267 electrons x Angstroem
Tr[quadrupol] -14432.271267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013301 eV
added-field ion interaction -41.885851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10701E+01 rms(broyden)= 0.10700E+01
rms(prec ) = 0.11219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
4.1612 3.8246 2.2647 2.2647 1.9989 0.5958 0.5958 0.9728 0.9728 0.8667
0.8667 0.8253 0.8253 0.1555 0.1951 0.1951 0.6098 0.6098 0.5703 0.4004
0.4004 0.0718 0.4265 0.3813 0.3813 0.1687 0.1687 0.2741 0.2741 0.3263
0.3058 0.3058 0.1634 0.1685 0.1908 0.1908 0.2059 0.2232 0.2731 0.2480
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.75314048
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403250.43677114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69911255
PAW double counting = 61687.05250938 -60065.47980915
entropy T*S EENTRO = 0.00620508
eigenvalues EBANDS = -2210.76982071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71698166 eV
energy without entropy = -412.72318674 energy(sigma->0) = -412.71905002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16953
total energy-change (2. order) :-0.2276727E+00 (-0.6172829E-02)
number of electron 674.0000009 magnetization 9.0171680
augmentation part 199.8429367 magnetization 6.8624050
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.590947 electrons x Angstroem
Tr[quadrupol] -14431.761547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010217 eV
added-field ion interaction -34.946775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10918E+01 rms(broyden)= 0.10918E+01
rms(prec ) = 0.11365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7365
3.9355 4.7841 2.2723 2.2723 2.3366 0.6477 0.6477 1.0190 1.0190 0.8988
0.8988 0.8440 0.2097 0.2097 0.6712 0.6712 0.5770 0.5770 0.5714 0.1485
0.1485 0.4499 0.4499 0.3856 0.3856 0.0951 0.1960 0.1960 0.3409 0.3274
0.1632 0.1632 0.2670 0.2670 0.1710 0.1850 0.2224 0.2265 0.2533 0.2533
0.2961 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.69530082
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403228.24259365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29226640
PAW double counting = 61666.51056855 -60045.05008031
entropy T*S EENTRO = 0.01055000
eigenvalues EBANDS = -2239.61911804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.94465437 eV
energy without entropy = -412.95520437 energy(sigma->0) = -412.94817104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17255
total energy-change (2. order) :-0.1556105E+01 (-0.1696283E+00)
number of electron 674.0000009 magnetization 6.2329848
augmentation part 199.8303046 magnetization 4.2353844
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.584642 electrons x Angstroem
Tr[quadrupol] -14431.573930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010000 eV
added-field ion interaction -32.829523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10105E+01 rms(broyden)= 0.10105E+01
rms(prec ) = 0.10570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7697
6.1342 3.8375 2.2221 2.2221 2.3524 0.6825 0.6825 0.9916 0.9916 1.0094
1.0094 0.8355 0.2489 0.2489 0.6916 0.6916 0.5915 0.5915 0.3715 0.3715
0.5763 0.5109 0.4374 0.3788 0.3788 0.0825 0.1758 0.1758 0.3246 0.3246
0.2906 0.2906 0.1658 0.1658 0.1695 0.1799 0.2006 0.2006 0.2958 0.2715
0.2506 0.2506 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.81276991
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403216.53525974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42568455
PAW double counting = 61662.34803048 -60040.87174845
entropy T*S EENTRO = 0.01232173
eigenvalues EBANDS = -2254.15100966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50075931 eV
energy without entropy = -414.51308104 energy(sigma->0) = -414.50486656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17809
total energy-change (2. order) :-0.6317411E+00 (-0.1097421E+00)
number of electron 674.0000009 magnetization 3.9880359
augmentation part 200.2454353 magnetization 2.9531945
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.495767 electrons x Angstroem
Tr[quadrupol] -14430.524050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007191 eV
added-field ion interaction -29.318117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92475E+00 rms(broyden)= 0.92357E+00
rms(prec ) = 0.93012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7958
7.1304 3.8628 2.2822 2.2822 2.3714 1.1105 1.1105 1.1430 0.6863 0.6863
0.8272 0.7764 0.7764 0.2621 0.2621 0.6275 0.6275 0.6111 0.6111 0.5690
0.3921 0.3921 0.4354 0.4354 0.3268 0.3268 0.0835 0.1484 0.1484 0.3630
0.3310 0.3310 0.1698 0.1698 0.1698 0.1808 0.1999 0.1999 0.2491 0.2491
0.2446 0.2995 0.2765 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.32698526
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403178.55961757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77891102
PAW double counting = 61661.71908776 -60040.27085584
entropy T*S EENTRO = 0.01414745
eigenvalues EBANDS = -2295.59961030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13250037 eV
energy without entropy = -415.14664782 energy(sigma->0) = -415.13721619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17853
total energy-change (2. order) :-0.1649403E+00 (-0.8536614E-01)
number of electron 674.0000009 magnetization 7.4956628
augmentation part 200.2777176 magnetization 6.6494771
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.362768 electrons x Angstroem
Tr[quadrupol] -14428.980728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003850 eV
added-field ion interaction -21.452964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99588E+00 rms(broyden)= 0.99583E+00
rms(prec ) = 0.10007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6776
4.0314 2.3145 2.3145 1.1024 1.1024 1.4104 1.4104 1.2247 1.0196 1.0196
0.1775 0.8425 0.7537 0.7537 0.6081 0.5101 0.5101 0.3444 0.3444 0.3753
0.3753 0.0729 0.4231 0.1182 0.1182 0.3657 0.3657 0.1593 0.1729 0.1905
0.1905 0.2265 0.2265 0.2988 0.2988 0.3064 0.2274 0.2600 0.2600 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.19547871
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403126.98281591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59900725
PAW double counting = 61677.27444448 -60055.86245319
entropy T*S EENTRO = 0.00908006
eigenvalues EBANDS = -2354.98863391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29744066 eV
energy without entropy = -415.30652072 energy(sigma->0) = -415.30046735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17838
total energy-change (2. order) :-0.2107608E+00 (-0.6034577E-01)
number of electron 674.0000009 magnetization 6.9731745
augmentation part 199.5119146 magnetization 5.9044730
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.640822 electrons x Angstroem
Tr[quadrupol] -14431.054670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012014 eV
added-field ion interaction -41.720171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11047E+01 rms(broyden)= 0.11034E+01
rms(prec ) = 0.12069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
4.9298 2.7524 2.7524 2.0048 1.1748 1.1748 1.2214 0.7718 0.7718 0.4172
0.9132 0.9132 0.7328 0.7328 0.6053 0.4759 0.4759 0.4866 0.3476 0.3476
0.3739 0.3739 0.0697 0.1183 0.1183 0.3572 0.3572 0.1842 0.1842 0.1687
0.1749 0.1749 0.2055 0.3108 0.2985 0.2703 0.2703 0.2788 0.2627 0.2627
0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.92010741
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403200.64056090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42978119
PAW double counting = 61702.46101239 -60081.01988301
entropy T*S EENTRO = 0.00953615
eigenvalues EBANDS = -2261.12664654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50820146 eV
energy without entropy = -415.51773761 energy(sigma->0) = -415.51138018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17403
total energy-change (2. order) : 0.2711381E+00 (-0.4473170E-01)
number of electron 674.0000009 magnetization 5.1563025
augmentation part 199.8122122 magnetization 5.2304245
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.558813 electrons x Angstroem
Tr[quadrupol] -14430.253486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009136 eV
added-field ion interaction -36.381053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98051E+00 rms(broyden)= 0.97951E+00
rms(prec ) = 0.10214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
5.3785 2.7768 2.7768 2.0184 1.2215 1.1085 1.1085 0.4640 0.7596 0.7596
0.9284 0.9284 0.7412 0.7412 0.4394 0.4394 0.6456 0.5103 0.4684 0.4684
0.3041 0.3041 0.0803 0.1263 0.1263 0.1691 0.1691 0.3560 0.3560 0.1645
0.1791 0.1717 0.3296 0.3086 0.2421 0.2421 0.2336 0.2578 0.2578 0.2910
0.2818 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.26210417
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403172.28545993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74613405
PAW double counting = 61722.83183565 -60101.37140753
entropy T*S EENTRO = 0.01400171
eigenvalues EBANDS = -2294.89272331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23706333 eV
energy without entropy = -415.25106504 energy(sigma->0) = -415.24173057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17632
total energy-change (2. order) : 0.6520108E+00 (-0.5203556E-01)
number of electron 674.0000009 magnetization 5.6254003
augmentation part 199.8610788 magnetization 5.8309774
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.396326 electrons x Angstroem
Tr[quadrupol] -14428.754839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004595 eV
added-field ion interaction -25.802477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96944E+00 rms(broyden)= 0.96939E+00
rms(prec ) = 0.10043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
6.0694 2.6199 2.6199 2.0285 1.0463 1.1427 1.1427 1.2207 0.7584 0.7584
0.9252 0.9252 0.7539 0.7539 0.4241 0.4241 0.6408 0.1025 0.5057 0.5057
0.3134 0.3134 0.0722 0.3799 0.3799 0.1189 0.1189 0.3283 0.3283 0.1632
0.1632 0.1699 0.1899 0.3319 0.3319 0.2383 0.2383 0.2335 0.2407 0.2652
0.2896 0.2896 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.84522028
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403124.32078371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.95739393
PAW double counting = 61744.92991831 -60123.51006797
entropy T*S EENTRO = 0.01761901
eigenvalues EBANDS = -2352.96280425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58505254 eV
energy without entropy = -414.60267156 energy(sigma->0) = -414.59092555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15423
total energy-change (2. order) :-0.4813963E+00 (-0.1278233E-01)
number of electron 674.0000009 magnetization 3.9910263
augmentation part 199.8398334 magnetization 4.1839750
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.461586 electrons x Angstroem
Tr[quadrupol] -14429.380141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006233 eV
added-field ion interaction -30.051171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94906E+00 rms(broyden)= 0.94905E+00
rms(prec ) = 0.98709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
5.8508 2.5273 2.5273 1.9924 1.3808 1.1546 1.1546 1.2118 0.8434 0.8434
0.4428 0.9830 0.9830 0.7650 0.7650 0.6886 0.2519 0.2519 0.3789 0.3789
0.5333 0.5103 0.0779 0.3028 0.3028 0.1295 0.1295 0.3851 0.3655 0.3655
0.1651 0.1651 0.1773 0.2016 0.2425 0.2425 0.3284 0.3133 0.2345 0.2425
0.2660 0.2827 0.2827 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.59488782
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403143.14397176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70011223
PAW double counting = 61736.52540007 -60115.09919731
entropy T*S EENTRO = 0.01718091
eigenvalues EBANDS = -2330.11931264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06644883 eV
energy without entropy = -415.08362974 energy(sigma->0) = -415.07217580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17083
total energy-change (2. order) :-0.1559582E+00 (-0.7668119E-02)
number of electron 674.0000009 magnetization 8.4986373
augmentation part 200.2498011 magnetization 7.6840523
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.419626 electrons x Angstroem
Tr[quadrupol] -14429.106218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005152 eV
added-field ion interaction -26.067405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84786E+00 rms(broyden)= 0.84644E+00
rms(prec ) = 0.85035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
3.5101 2.3514 2.3514 1.1923 1.5928 1.2850 0.4675 1.0350 0.9474 0.8957
0.8957 0.7848 0.7848 0.4997 0.4997 0.6569 0.4781 0.4781 0.0658 0.4385
0.4385 0.0962 0.4419 0.1987 0.1987 0.2943 0.2943 0.3767 0.1704 0.1704
0.1983 0.1983 0.3237 0.3237 0.3139 0.2429 0.2429 0.2572 0.2846 0.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.57973598
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403127.50623409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49289849
PAW double counting = 61736.49687294 -60115.09870130
entropy T*S EENTRO = 0.01082890
eigenvalues EBANDS = -2349.65625982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22240705 eV
energy without entropy = -415.23323595 energy(sigma->0) = -415.22601668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17839
total energy-change (2. order) :-0.1174225E+00 (-0.1812232E+00)
number of electron 674.0000009 magnetization 7.5731036
augmentation part 199.7999194 magnetization 5.8117175
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.572973 electrons x Angstroem
Tr[quadrupol] -14431.133840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009605 eV
added-field ion interaction -33.883842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60015E+00 rms(broyden)= 0.59828E+00
rms(prec ) = 0.65223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6721
2.9235 2.9235 2.6725 1.2250 1.2250 1.4795 1.2585 1.0332 1.0332 0.9620
0.9620 0.6997 0.6997 0.6832 0.2954 0.2954 0.4866 0.4866 0.3089 0.3089
0.4515 0.4515 0.4637 0.0652 0.1009 0.1424 0.1787 0.1787 0.3749 0.1677
0.2672 0.2672 0.3272 0.3151 0.3036 0.3036 0.2048 0.2868 0.2582 0.2421
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.75884603
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403186.56273834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55420367
PAW double counting = 61857.72870389 -60236.31986309
entropy T*S EENTRO = 0.01782845
eigenvalues EBANDS = -2282.97526200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33982953 eV
energy without entropy = -415.35765797 energy(sigma->0) = -415.34577234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17529
total energy-change (2. order) : 0.3880082E+00 (-0.1451358E+00)
number of electron 674.0000009 magnetization 7.6149988
augmentation part 199.8159186 magnetization 6.0447846
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.667573 electrons x Angstroem
Tr[quadrupol] -14432.207966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013038 eV
added-field ion interaction -37.486421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56337E+00 rms(broyden)= 0.56326E+00
rms(prec ) = 0.62334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
3.3767 3.3767 2.5131 0.9744 1.5027 1.5027 0.9716 0.9716 0.9765 0.9700
0.3936 0.3936 0.5811 0.5811 0.7333 0.7333 0.6172 0.6172 0.5613 0.4566
0.4566 0.0512 0.0875 0.0875 0.1701 0.1701 0.3295 0.3295 0.3644 0.1630
0.1746 0.2505 0.2505 0.2094 0.2094 0.3379 0.3170 0.2979 0.2979 0.2441
0.2575 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.15283342
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403211.01866507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90477704
PAW double counting = 61828.79924600 -60207.41443213
entropy T*S EENTRO = 0.01986742
eigenvalues EBANDS = -2254.85389989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95182136 eV
energy without entropy = -414.97168878 energy(sigma->0) = -414.95844383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12788
total energy-change (2. order) :-0.4090516E-01 (-0.1279287E-02)
number of electron 674.0000009 magnetization 5.9809950
augmentation part 199.8123039 magnetization 4.4091825
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.665190 electrons x Angstroem
Tr[quadrupol] -14432.182156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012945 eV
added-field ion interaction -37.352599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57357E+00 rms(broyden)= 0.57357E+00
rms(prec ) = 0.63256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6688
4.7888 2.3884 1.6300 1.6300 1.3731 1.3731 0.9625 0.9625 1.0284 1.0284
0.3775 0.3775 0.4774 0.4774 0.8836 0.7314 0.6023 0.6023 0.6571 0.4730
0.4730 0.2739 0.2739 0.4219 0.0756 0.1094 0.1286 0.3615 0.3011 0.3011
0.1618 0.1882 0.1882 0.2476 0.2476 0.2004 0.3325 0.3192 0.2907 0.2428
0.2673 0.2673 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.28674884
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403210.56313207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89297496
PAW double counting = 61830.51257661 -60209.12729003
entropy T*S EENTRO = 0.01972662
eigenvalues EBANDS = -2255.47278332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99272652 eV
energy without entropy = -415.01245314 energy(sigma->0) = -414.99930206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16393
total energy-change (2. order) :-0.2149431E+00 (-0.8695469E-02)
number of electron 674.0000009 magnetization 5.3216023
augmentation part 199.8259534 magnetization 3.8351329
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.630622 electrons x Angstroem
Tr[quadrupol] -14431.690333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011634 eV
added-field ion interaction -37.293044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59725E+00 rms(broyden)= 0.59725E+00
rms(prec ) = 0.65357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7161
6.4427 2.5638 1.7196 1.7196 1.3081 1.3081 1.0593 1.0593 0.5561 0.5561
1.0728 1.0728 0.8707 0.4967 0.4967 0.7290 0.6551 0.5859 0.5859 0.5312
0.4854 0.2628 0.2628 0.0640 0.0640 0.4280 0.3833 0.1189 0.3008 0.3008
0.1563 0.1702 0.1702 0.3303 0.3303 0.3100 0.3100 0.2479 0.2479 0.2001
0.2070 0.2666 0.2552 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.34761455
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403196.54640517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67880208
PAW double counting = 61784.07485281 -60162.69233034
entropy T*S EENTRO = 0.01846026
eigenvalues EBANDS = -2269.54711571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20766967 eV
energy without entropy = -415.22612993 energy(sigma->0) = -415.21382309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16094
total energy-change (2. order) :-0.3124936E+00 (-0.2936976E-01)
number of electron 674.0000009 magnetization 6.1278326
augmentation part 199.8287483 magnetization 4.6746954
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.603201 electrons x Angstroem
Tr[quadrupol] -14431.330842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010645 eV
added-field ion interaction -35.671419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62576E+00 rms(broyden)= 0.62576E+00
rms(prec ) = 0.67788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
6.6412 1.9772 1.7461 1.7461 1.4405 0.8320 0.8320 0.9668 0.9668 0.9312
0.8313 0.8313 0.1994 0.1994 0.8207 0.5486 0.5486 0.6267 0.5701 0.0743
0.0743 0.1695 0.1695 0.3396 0.3396 0.3955 0.3955 0.4179 0.1539 0.1539
0.1824 0.3824 0.2358 0.2358 0.2571 0.2672 0.2899 0.2899 0.3070 0.3274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.97022880
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403185.27322866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44951681
PAW double counting = 61755.32818067 -60133.93997166
entropy T*S EENTRO = 0.01753455
eigenvalues EBANDS = -2282.53087566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52016329 eV
energy without entropy = -415.53769784 energy(sigma->0) = -415.52600814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15828
total energy-change (2. order) :-0.3225438E-01 (-0.6515008E-02)
number of electron 674.0000009 magnetization 6.0482693
augmentation part 199.8143430 magnetization 4.5245860
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.591939 electrons x Angstroem
Tr[quadrupol] -14431.154898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010251 eV
added-field ion interaction -35.005427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66883E+00 rms(broyden)= 0.66883E+00
rms(prec ) = 0.71921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7017
6.6331 2.0507 1.5076 1.5076 1.5193 0.7810 0.7810 0.4335 0.8547 0.8547
0.9217 0.8517 0.8517 0.7320 0.7320 0.7837 0.1318 0.6334 0.5580 0.4511
0.3115 0.3115 0.0666 0.0666 0.1657 0.1657 0.3967 0.3672 0.3672 0.1536
0.1536 0.3298 0.3298 0.1842 0.2831 0.2831 0.2704 0.2691 0.2551 0.2307
0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.63661443
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403184.29880169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41908781
PAW double counting = 61751.33801191 -60129.90614064
entropy T*S EENTRO = 0.01942522
eigenvalues EBANDS = -2284.21906658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55241767 eV
energy without entropy = -415.57184290 energy(sigma->0) = -415.55889275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12015
total energy-change (2. order) :-0.5499778E-01 (-0.7651700E-03)
number of electron 674.0000009 magnetization 5.9832223
augmentation part 199.8143558 magnetization 4.4692584
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.606343 electrons x Angstroem
Tr[quadrupol] -14431.266936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010756 eV
added-field ion interaction -35.857218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66577E+00 rms(broyden)= 0.66577E+00
rms(prec ) = 0.71724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
6.5637 2.1995 1.3600 1.3600 1.5246 0.8246 0.8246 0.5524 0.8631 0.8631
0.9185 0.8642 0.8642 0.8058 0.8058 0.8379 0.1162 0.6378 0.5373 0.4656
0.3143 0.3143 0.0660 0.0660 0.1629 0.1629 0.3913 0.3875 0.3324 0.3324
0.3418 0.1522 0.1608 0.1846 0.2200 0.2200 0.2965 0.2965 0.2794 0.2381
0.2635 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.78431861
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403187.22790076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41217351
PAW double counting = 61749.97526514 -60128.54528755
entropy T*S EENTRO = 0.01927284
eigenvalues EBANDS = -2280.48370910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60741545 eV
energy without entropy = -415.62668829 energy(sigma->0) = -415.61383973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11829
total energy-change (2. order) :-0.1121765E-01 (-0.5630436E-03)
number of electron 674.0000009 magnetization 6.0004821
augmentation part 199.8153567 magnetization 4.4953559
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.612799 electrons x Angstroem
Tr[quadrupol] -14431.330429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010986 eV
added-field ion interaction -36.239038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66340E+00 rms(broyden)= 0.66340E+00
rms(prec ) = 0.71530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6916
5.4238 2.4366 1.5951 1.5951 1.6330 1.1329 1.1329 0.9169 0.9169 0.2412
0.9560 0.9055 0.8411 0.8411 0.7733 0.7733 0.1439 0.6402 0.5420 0.3633
0.3633 0.0751 0.0751 0.1652 0.1652 0.4267 0.3339 0.3339 0.3708 0.3708
0.1662 0.1662 0.3541 0.1833 0.1924 0.3173 0.3173 0.2526 0.2526 0.2764
0.2764 0.2410 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.40226884
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403188.76530299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42163773
PAW double counting = 61747.96097176 -60126.53385136
entropy T*S EENTRO = 0.01908220
eigenvalues EBANDS = -2278.58189114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61863310 eV
energy without entropy = -415.63771530 energy(sigma->0) = -415.62499383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8067
total energy-change (2. order) :-0.1319454E-02 (-0.9878104E-05)
number of electron 674.0000009 magnetization 5.8069976
augmentation part 199.8152865 magnetization 4.3003907
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.612465 electrons x Angstroem
Tr[quadrupol] -14431.325577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010974 eV
added-field ion interaction -36.219279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66376E+00 rms(broyden)= 0.66376E+00
rms(prec ) = 0.71566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7060
5.8120 2.1679 1.8371 1.8371 1.9036 1.2169 1.2169 0.7704 0.7704 0.9151
0.9151 0.9548 0.8309 0.8309 0.8391 0.1497 0.1497 0.6354 0.3980 0.3980
0.5092 0.5092 0.1758 0.1758 0.0851 0.0851 0.4485 0.2685 0.2685 0.3397
0.3397 0.3669 0.3501 0.1726 0.1726 0.1832 0.1935 0.3003 0.2794 0.2794
0.2350 0.2701 0.2487 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.42203922
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403188.68035794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41900145
PAW double counting = 61748.39580777 -60126.96815793
entropy T*S EENTRO = 0.01912287
eigenvalues EBANDS = -2278.68585985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61995255 eV
energy without entropy = -415.63907543 energy(sigma->0) = -415.62632685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13088
total energy-change (2. order) :-0.9709263E-03 (-0.2830273E-03)
number of electron 674.0000009 magnetization 6.5874290
augmentation part 199.8182899 magnetization 5.0848011
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.599398 electrons x Angstroem
Tr[quadrupol] -14431.230042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010511 eV
added-field ion interaction -35.446553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68062E+00 rms(broyden)= 0.68062E+00
rms(prec ) = 0.73102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7607
7.2437 2.2369 2.2369 2.0149 1.2580 1.2580 0.6504 0.6504 0.9696 0.9009
0.9009 0.8329 0.8329 0.7604 0.6906 0.1788 0.1788 0.4402 0.4402 0.5599
0.4609 0.4609 0.0960 0.0960 0.0977 0.2318 0.2318 0.3889 0.3395 0.3395
0.1724 0.1724 0.1829 0.3177 0.2357 0.2861 0.2861 0.2803 0.2513 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.19522882
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403186.04656923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38435333
PAW double counting = 61745.35767522 -60123.93574753
entropy T*S EENTRO = 0.01878236
eigenvalues EBANDS = -2282.05309830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62092348 eV
energy without entropy = -415.63970584 energy(sigma->0) = -415.62718427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17911
total energy-change (2. order) :-0.1245382E+00 (-0.1162249E-01)
number of electron 674.0000009 magnetization 6.4856379
augmentation part 199.7932071 magnetization 5.0209733
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.647806 electrons x Angstroem
Tr[quadrupol] -14431.675150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012277 eV
added-field ion interaction -38.309232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54025E+00 rms(broyden)= 0.54025E+00
rms(prec ) = 0.59823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7540
7.2230 2.2745 2.2745 1.9832 1.2994 1.2994 0.9888 0.9024 0.9024 0.6306
0.6306 0.7945 0.7945 0.7601 0.7352 0.1829 0.1829 0.4597 0.4597 0.5600
0.0966 0.0966 0.4836 0.4261 0.4261 0.0956 0.2374 0.2374 0.3875 0.1668
0.1773 0.1773 0.3350 0.3350 0.2305 0.3147 0.2502 0.2796 0.2796 0.2808
0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.33078351
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403193.54533620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37811179
PAW double counting = 61798.71517421 -60177.29029087
entropy T*S EENTRO = 0.02071394
eigenvalues EBANDS = -2271.81306995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74546171 eV
energy without entropy = -415.76617565 energy(sigma->0) = -415.75236635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17203
total energy-change (2. order) : 0.5653094E-02 (-0.1912388E-02)
number of electron 674.0000009 magnetization 5.7233812
augmentation part 199.7936505 magnetization 4.2513328
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.636216 electrons x Angstroem
Tr[quadrupol] -14431.473728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011842 eV
added-field ion interaction -37.623857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54799E+00 rms(broyden)= 0.54799E+00
rms(prec ) = 0.60690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7551
7.2770 2.2883 2.2883 1.9850 1.3235 1.3235 1.0366 0.9947 0.7000 0.7000
0.7877 0.7877 0.7800 0.7800 0.6964 0.1929 0.1929 0.5016 0.5016 0.5517
0.4824 0.4824 0.4988 0.0914 0.0914 0.1103 0.2351 0.2351 0.4014 0.3832
0.1694 0.1694 0.1797 0.3176 0.3176 0.3134 0.2425 0.2425 0.2796 0.2603
0.2603 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.01659396
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403188.15306358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33347359
PAW double counting = 61795.54016247 -60174.13571496
entropy T*S EENTRO = 0.02076982
eigenvalues EBANDS = -2277.82048176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73980861 eV
energy without entropy = -415.76057843 energy(sigma->0) = -415.74673188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17888
total energy-change (2. order) : 0.1576244E+00 (-0.4348189E-01)
number of electron 674.0000009 magnetization 4.7882188
augmentation part 200.2046901 magnetization 3.9016141
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.502176 electrons x Angstroem
Tr[quadrupol] -14430.135756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007378 eV
added-field ion interaction -29.697132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38937E+00 rms(broyden)= 0.38596E+00
rms(prec ) = 0.38744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7645
7.3844 2.2984 2.2984 2.0951 1.4175 1.2704 1.2704 0.9755 0.6825 0.6825
0.7315 0.7315 0.8189 0.8189 0.7742 0.7062 0.2008 0.2008 0.6000 0.6000
0.4312 0.4312 0.0992 0.0992 0.2127 0.2127 0.1109 0.4771 0.4322 0.4322
0.3933 0.1538 0.1764 0.1801 0.3182 0.3055 0.3055 0.2245 0.2971 0.2416
0.2474 0.2622 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.94778238
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403148.18276569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26077660
PAW double counting = 61791.14031598 -60169.78182141
entropy T*S EENTRO = 0.01451712
eigenvalues EBANDS = -2325.43944106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58218421 eV
energy without entropy = -415.59670133 energy(sigma->0) = -415.58702325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17815
total energy-change (2. order) :-0.4149042E+00 (-0.4008302E-02)
number of electron 674.0000009 magnetization 2.7936190
augmentation part 200.2278513 magnetization 1.9823544
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.423536 electrons x Angstroem
Tr[quadrupol] -14429.395019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005248 eV
added-field ion interaction -25.046626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32431E+00 rms(broyden)= 0.32411E+00
rms(prec ) = 0.32680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7789
7.4415 2.7440 2.2983 2.2983 1.5238 1.2996 1.2996 1.0114 0.6631 0.6631
0.7473 0.7473 0.8238 0.8238 0.7740 0.7011 0.6869 0.1928 0.1928 0.5613
0.5613 0.4529 0.4529 0.0986 0.0986 0.2145 0.2145 0.4516 0.4288 0.1111
0.3933 0.1668 0.1668 0.1799 0.2111 0.3395 0.3162 0.3162 0.2365 0.2959
0.2959 0.2486 0.2635 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.60041860
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403124.23508461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91453883
PAW double counting = 61791.24486608 -60169.91221653
entropy T*S EENTRO = 0.01155702
eigenvalues EBANDS = -2354.07961963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99708839 eV
energy without entropy = -416.00864540 energy(sigma->0) = -416.00094072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17899
total energy-change (2. order) :-0.2004747E+00 (-0.4744673E-02)
number of electron 674.0000009 magnetization 1.9301218
augmentation part 200.2628287 magnetization 1.4099204
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.334332 electrons x Angstroem
Tr[quadrupol] -14428.328485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003270 eV
added-field ion interaction -19.771371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30017E+00 rms(broyden)= 0.30016E+00
rms(prec ) = 0.30491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
4.2279 4.2279 1.6263 1.5223 1.5223 0.9656 0.9656 0.9359 0.9359 0.8292
0.8292 0.6616 0.6616 0.6475 0.6475 0.6144 0.5535 0.5535 0.1557 0.1557
0.4777 0.4777 0.0816 0.0816 0.0817 0.2949 0.2949 0.3884 0.3617 0.3250
0.1773 0.1845 0.3094 0.1999 0.2064 0.2369 0.2369 0.2512 0.2685 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.87765102
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403091.09223212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72793336
PAW double counting = 61786.83928619 -60165.53855142
entropy T*S EENTRO = 0.00377674
eigenvalues EBANDS = -2392.47387871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19756309 eV
energy without entropy = -416.20133983 energy(sigma->0) = -416.19882201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17403
total energy-change (2. order) :-0.1449055E+00 (-0.1747992E-02)
number of electron 674.0000009 magnetization 1.4907059
augmentation part 200.2674432 magnetization 1.1508267
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.339264 electrons x Angstroem
Tr[quadrupol] -14428.078826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003367 eV
added-field ion interaction -20.063001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29505E+00 rms(broyden)= 0.29505E+00
rms(prec ) = 0.29933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
4.4800 4.4800 1.6431 1.5274 1.5274 1.0528 1.0528 0.9191 0.9191 0.8252
0.8252 0.6438 0.6438 0.7314 0.6876 0.6876 0.6268 0.1586 0.1586 0.5242
0.5242 0.4509 0.4509 0.0828 0.0828 0.0812 0.2808 0.2808 0.3554 0.3554
0.3077 0.2915 0.2915 0.2655 0.2655 0.2545 0.1746 0.1871 0.2223 0.2007
0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.58592415
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403083.34928690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55485064
PAW double counting = 61760.96545188 -60139.66473121
entropy T*S EENTRO = 0.00120717
eigenvalues EBANDS = -2399.89433620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34246861 eV
energy without entropy = -416.34367579 energy(sigma->0) = -416.34287101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17262
total energy-change (2. order) :-0.6845095E-01 (-0.1936505E-02)
number of electron 674.0000009 magnetization 0.9612709
augmentation part 200.2601011 magnetization 0.7354172
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.348181 electrons x Angstroem
Tr[quadrupol] -14427.943755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003547 eV
added-field ion interaction -19.551488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26307E+00 rms(broyden)= 0.26307E+00
rms(prec ) = 0.26820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7416
4.7135 4.7135 1.7724 1.5348 1.5348 1.2760 1.0320 0.9199 0.9199 0.8389
0.8389 0.6594 0.6594 0.7316 0.7316 0.7316 0.1519 0.1519 0.0839 0.0839
0.6019 0.5418 0.5418 0.5006 0.5006 0.0811 0.2718 0.2718 0.3940 0.3940
0.1756 0.1828 0.1910 0.2047 0.2253 0.2504 0.2624 0.2624 0.3236 0.3081
0.2898 0.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.09725814
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403078.55974098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47963873
PAW double counting = 61759.55746486 -60138.24211809
entropy T*S EENTRO = 0.00026366
eigenvalues EBANDS = -2405.20213774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41091956 eV
energy without entropy = -416.41118322 energy(sigma->0) = -416.41100745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17116
total energy-change (2. order) :-0.3960419E-01 (-0.1226846E-02)
number of electron 674.0000009 magnetization 0.1668443
augmentation part 200.2592167 magnetization 0.0755201
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.338050 electrons x Angstroem
Tr[quadrupol] -14427.602911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003343 eV
added-field ion interaction -18.982587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24320E+00 rms(broyden)= 0.24320E+00
rms(prec ) = 0.24948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
5.1601 5.1601 1.8894 1.5213 1.5213 1.4405 0.9764 0.7241 0.7241 0.8909
0.8909 0.8298 0.8298 0.8413 0.8413 0.6607 0.6215 0.6215 0.5145 0.5134
0.4861 0.4861 0.1512 0.1512 0.0835 0.0835 0.0812 0.3997 0.3000 0.3000
0.1491 0.3448 0.1815 0.1917 0.1934 0.2340 0.2340 0.3060 0.3034 0.2827
0.2781 0.2458 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.66636236
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403069.35898159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44198680
PAW double counting = 61763.92412365 -60142.59695199
entropy T*S EENTRO = -0.00032346
eigenvalues EBANDS = -2414.98519138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45052376 eV
energy without entropy = -416.45020029 energy(sigma->0) = -416.45041593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17175
total energy-change (2. order) :-0.4559822E-01 (-0.7495148E-03)
number of electron 674.0000009 magnetization -0.1243159
augmentation part 200.2654104 magnetization -0.0274946
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.303682 electrons x Angstroem
Tr[quadrupol] -14426.937162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002698 eV
added-field ion interaction -17.052736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22340E+00 rms(broyden)= 0.22340E+00
rms(prec ) = 0.23101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7997
5.6759 5.6759 1.8940 1.8940 1.4904 1.4904 1.0526 1.0526 1.0116 0.7351
0.7351 0.7818 0.7818 0.8091 0.8091 0.7124 0.7124 0.6314 0.0789 0.0789
0.1672 0.1672 0.5704 0.5228 0.5228 0.4869 0.4869 0.0799 0.1093 0.3662
0.1785 0.1917 0.1937 0.2111 0.2111 0.3117 0.3117 0.3227 0.3227 0.2494
0.2595 0.2635 0.2933 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.59685857
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403051.89950541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41227462
PAW double counting = 61772.14235540 -60150.79424545
entropy T*S EENTRO = -0.00011561
eigenvalues EBANDS = -2434.41219595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49612198 eV
energy without entropy = -416.49600637 energy(sigma->0) = -416.49608344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16684
total energy-change (2. order) : 0.1973533E-01 (-0.1453697E-02)
number of electron 674.0000009 magnetization 0.6551022
augmentation part 200.2649825 magnetization 0.8631067
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.300744 electrons x Angstroem
Tr[quadrupol] -14426.636898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002646 eV
added-field ion interaction -15.990442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20962E+00 rms(broyden)= 0.20962E+00
rms(prec ) = 0.21633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
3.8331 3.8331 2.6949 1.5628 1.2670 1.2670 0.9907 0.9907 0.7729 0.7729
0.7173 0.7173 0.7275 0.6275 0.6275 0.6489 0.6489 0.0751 0.0751 0.5622
0.4952 0.4952 0.4463 0.0827 0.2096 0.2096 0.3923 0.1346 0.3048 0.3048
0.3110 0.3003 0.3003 0.2685 0.2568 0.1807 0.1870 0.1975 0.2122 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.65920488
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403044.88282855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40940663
PAW double counting = 61784.43201712 -60163.04895835
entropy T*S EENTRO = 0.00064766
eigenvalues EBANDS = -2442.50432791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47638665 eV
energy without entropy = -416.47703431 energy(sigma->0) = -416.47660254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16756
total energy-change (2. order) : 0.1798585E-01 (-0.6191452E-03)
number of electron 674.0000009 magnetization 0.2599990
augmentation part 200.2570877 magnetization 0.2915063
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.326787 electrons x Angstroem
Tr[quadrupol] -14427.001029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003124 eV
added-field ion interaction -17.375153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21166E+00 rms(broyden)= 0.21166E+00
rms(prec ) = 0.21602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7417
4.4959 4.4959 2.3995 1.5639 1.2752 1.2752 0.9909 0.9909 0.7450 0.7450
0.7394 0.7394 0.6934 0.6934 0.6732 0.6410 0.6410 0.5653 0.4881 0.4881
0.0749 0.0749 0.4595 0.1961 0.1961 0.0921 0.4212 0.1263 0.3478 0.3478
0.3173 0.3173 0.3111 0.2859 0.2617 0.2474 0.1786 0.1869 0.1969 0.2200
0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.27401518
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403056.50475695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41027891
PAW double counting = 61781.51284030 -60160.12709068
entropy T*S EENTRO = -0.00047184
eigenvalues EBANDS = -2429.48166757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45840080 eV
energy without entropy = -416.45792896 energy(sigma->0) = -416.45824352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15775
total energy-change (2. order) :-0.1262516E-01 (-0.4308763E-03)
number of electron 674.0000009 magnetization 0.2505277
augmentation part 200.2631839 magnetization 0.3674441
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.291963 electrons x Angstroem
Tr[quadrupol] -14426.501087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002494 eV
added-field ion interaction -15.523541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18983E+00 rms(broyden)= 0.18983E+00
rms(prec ) = 0.19616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7541
4.7388 4.7388 2.3837 1.4450 1.3160 1.3160 0.9287 0.9287 0.9271 0.9271
0.7602 0.7602 0.7099 0.7099 0.6386 0.6386 0.6589 0.6220 0.5416 0.5416
0.0754 0.0754 0.5002 0.0890 0.1793 0.1793 0.4413 0.1415 0.4036 0.1830
0.1830 0.1964 0.2090 0.2217 0.2464 0.2570 0.3201 0.3201 0.2881 0.3099
0.3099 0.3092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.12625806
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403043.87193277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42015116
PAW double counting = 61791.87617718 -60170.47561487
entropy T*S EENTRO = -0.00008955
eigenvalues EBANDS = -2444.00442703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47102596 eV
energy without entropy = -416.47093641 energy(sigma->0) = -416.47099611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13917
total energy-change (2. order) : 0.1256528E-01 (-0.2864598E-03)
number of electron 674.0000009 magnetization 0.4603850
augmentation part 200.2673839 magnetization 0.5700209
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.274562 electrons x Angstroem
Tr[quadrupol] -14426.201686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002205 eV
added-field ion interaction -14.598358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17582E+00 rms(broyden)= 0.17582E+00
rms(prec ) = 0.18254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7625
4.6831 4.6831 2.4083 1.5739 1.5739 1.3863 1.0852 1.0852 0.9409 0.7271
0.7271 0.8616 0.7439 0.7439 0.6556 0.6556 0.6805 0.6176 0.6176 0.5234
0.5234 0.0742 0.0742 0.1619 0.1619 0.0871 0.4347 0.4347 0.1481 0.3769
0.1830 0.1830 0.1937 0.2038 0.3044 0.3044 0.2248 0.2466 0.2579 0.3290
0.2856 0.3104 0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.05172865
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403037.18619427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44493098
PAW double counting = 61799.47538322 -60178.06621484
entropy T*S EENTRO = -0.00021879
eigenvalues EBANDS = -2451.63632749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45846068 eV
energy without entropy = -416.45824189 energy(sigma->0) = -416.45838775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12380
total energy-change (2. order) : 0.7760629E-02 (-0.8680693E-04)
number of electron 674.0000009 magnetization 0.7171499
augmentation part 200.2668906 magnetization 0.7812325
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.273824 electrons x Angstroem
Tr[quadrupol] -14426.035704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002194 eV
added-field ion interaction -14.559098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16979E+00 rms(broyden)= 0.16979E+00
rms(prec ) = 0.17602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7643
4.3856 4.3856 2.4888 1.9373 1.9373 1.3845 1.1206 1.1206 0.9566 0.8019
0.8019 0.8514 0.6734 0.6734 0.6671 0.6671 0.6806 0.6335 0.6335 0.5289
0.5289 0.5381 0.0826 0.0826 0.1701 0.1701 0.0862 0.4197 0.4197 0.3554
0.1479 0.3314 0.3062 0.3062 0.1824 0.1824 0.1939 0.2044 0.3077 0.2829
0.2739 0.2466 0.2581 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.09100137
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403034.90670121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43458058
PAW double counting = 61803.35833328 -60181.93686979
entropy T*S EENTRO = -0.00041595
eigenvalues EBANDS = -2453.94908019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45070005 eV
energy without entropy = -416.45028410 energy(sigma->0) = -416.45056140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14534
total energy-change (2. order) :-0.9715622E-02 (-0.4315062E-03)
number of electron 674.0000009 magnetization 0.8069133
augmentation part 200.2651491 magnetization 0.8226470
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.275446 electrons x Angstroem
Tr[quadrupol] -14425.825843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002220 eV
added-field ion interaction -14.645342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16981E+00 rms(broyden)= 0.16980E+00
rms(prec ) = 0.17547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
3.7492 3.7492 2.1659 1.6113 1.6113 1.2549 1.0079 1.0079 0.9570 0.8453
0.8453 0.6867 0.6867 0.5579 0.5579 0.6748 0.6748 0.6573 0.6369 0.1920
0.1920 0.1014 0.1014 0.4894 0.0886 0.4111 0.3798 0.1610 0.1834 0.1834
0.2044 0.3111 0.3111 0.3270 0.2966 0.2803 0.2803 0.2570 0.2468 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.00473043
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403032.25930054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38763207
PAW double counting = 61806.87663489 -60185.44082185
entropy T*S EENTRO = -0.00053044
eigenvalues EBANDS = -2456.48721208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46041567 eV
energy without entropy = -416.45988523 energy(sigma->0) = -416.46023886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15569
total energy-change (2. order) :-0.8707934E-01 (-0.5342538E-03)
number of electron 674.0000009 magnetization 0.8017825
augmentation part 200.2704941 magnetization 0.7730697
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.255427 electrons x Angstroem
Tr[quadrupol] -14425.308233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001909 eV
added-field ion interaction -13.580969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15326E+00 rms(broyden)= 0.15326E+00
rms(prec ) = 0.15941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
3.7649 3.7649 2.3215 1.6375 1.4219 1.4219 1.4598 1.0851 0.9301 0.8629
0.8629 0.5100 0.5100 0.6855 0.6855 0.6492 0.6492 0.6666 0.6666 0.2231
0.2231 0.5668 0.1023 0.1023 0.0847 0.4087 0.4087 0.1641 0.1835 0.1835
0.3558 0.3253 0.3253 0.3273 0.2023 0.2875 0.2875 0.2456 0.2621 0.2554
0.2302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.06941442
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403021.49879447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29439032
PAW double counting = 61817.05867422 -60195.61249017
entropy T*S EENTRO = -0.00061014
eigenvalues EBANDS = -2468.31653106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54749502 eV
energy without entropy = -416.54688488 energy(sigma->0) = -416.54729164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15988
total energy-change (2. order) : 0.8068542E-02 (-0.1767479E-02)
number of electron 674.0000009 magnetization 0.7209388
augmentation part 200.2699577 magnetization 0.7192525
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.256164 electrons x Angstroem
Tr[quadrupol] -14425.028785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001920 eV
added-field ion interaction -13.620120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17295E+00 rms(broyden)= 0.17295E+00
rms(prec ) = 0.17823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7790
5.5317 2.8721 2.8721 1.9487 1.4708 1.4708 1.4330 1.0222 1.0222 0.9257
0.5646 0.5646 0.7921 0.7921 0.6679 0.6679 0.7043 0.6665 0.5979 0.5979
0.2236 0.2236 0.0805 0.0805 0.1096 0.4364 0.4031 0.4031 0.1462 0.3696
0.1845 0.1845 0.1994 0.3164 0.3164 0.3067 0.2760 0.2760 0.2469 0.2627
0.2562 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.03025240
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403016.81055186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25026220
PAW double counting = 61825.82795191 -60204.37246370
entropy T*S EENTRO = -0.00055378
eigenvalues EBANDS = -2472.92277550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53942648 eV
energy without entropy = -416.53887269 energy(sigma->0) = -416.53924188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13818
total energy-change (2. order) :-0.4554300E-01 (-0.1445429E-03)
number of electron 674.0000009 magnetization 0.5858338
augmentation part 200.2748761 magnetization 0.5956124
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.237827 electrons x Angstroem
Tr[quadrupol] -14424.547713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001655 eV
added-field ion interaction -14.064350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16742E+00 rms(broyden)= 0.16742E+00
rms(prec ) = 0.17344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8151
6.7848 2.9431 2.9431 1.9518 1.5210 1.5210 1.4709 1.1112 1.1112 0.9461
0.5521 0.5521 0.8220 0.8220 0.6295 0.6295 0.7173 0.6655 0.6399 0.6399
0.2469 0.2469 0.5605 0.0748 0.0748 0.4314 0.4314 0.1108 0.3815 0.1486
0.3505 0.1843 0.1843 0.1972 0.3282 0.2287 0.2838 0.2838 0.2474 0.2563
0.2750 0.2750 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.58628785
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403008.05782843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19753601
PAW double counting = 61837.78633777 -60216.32955431
entropy T*S EENTRO = -0.00051731
eigenvalues EBANDS = -2481.22568292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58496948 eV
energy without entropy = -416.58445217 energy(sigma->0) = -416.58479704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14306
total energy-change (2. order) :-0.6182612E-01 (-0.3774524E-03)
number of electron 674.0000009 magnetization 0.3477998
augmentation part 200.2807319 magnetization 0.3687036
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.215350 electrons x Angstroem
Tr[quadrupol] -14423.979761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001357 eV
added-field ion interaction -16.590269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14410E+00 rms(broyden)= 0.14410E+00
rms(prec ) = 0.15138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8307
7.0220 3.1126 3.1126 1.9618 1.5537 1.5537 1.3200 1.2720 1.2720 0.9467
0.8556 0.8556 0.7114 0.7114 0.5105 0.5105 0.7518 0.2738 0.2738 0.6448
0.6448 0.6551 0.6063 0.0767 0.0767 0.5070 0.1080 0.4187 0.1464 0.3647
0.3647 0.1854 0.1854 0.1965 0.3357 0.3213 0.2287 0.2939 0.2939 0.2692
0.2692 0.2748 0.2503 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.06066673
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402999.17433099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15542107
PAW double counting = 61847.23477168 -60225.78045528
entropy T*S EENTRO = -0.00056039
eigenvalues EBANDS = -2487.60076029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64679560 eV
energy without entropy = -416.64623521 energy(sigma->0) = -416.64660880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15886
total energy-change (2. order) :-0.8563207E-01 (-0.1129626E-02)
number of electron 674.0000009 magnetization 0.0826911
augmentation part 200.2882700 magnetization 0.1205795
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.183215 electrons x Angstroem
Tr[quadrupol] -14423.444802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000982 eV
added-field ion interaction -16.301215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10816E+00 rms(broyden)= 0.10816E+00
rms(prec ) = 0.11919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7736
3.7393 3.7393 2.3390 2.3390 1.4741 1.1417 1.1417 1.2143 1.0785 1.0323
0.8750 0.8750 0.8186 0.7113 0.7113 0.3012 0.3012 0.6140 0.6140 0.4609
0.4609 0.1006 0.1006 0.1022 0.4354 0.3917 0.3917 0.3355 0.3355 0.1799
0.1911 0.2051 0.3137 0.3137 0.2941 0.2858 0.2587 0.2491 0.2395 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.35009579
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402987.82498013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10747917
PAW double counting = 61859.30022360 -60237.85183639
entropy T*S EENTRO = -0.00056859
eigenvalues EBANDS = -2499.27129297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73242767 eV
energy without entropy = -416.73185908 energy(sigma->0) = -416.73223814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16006
total energy-change (2. order) :-0.5765074E-01 (-0.1402080E-02)
number of electron 674.0000009 magnetization -0.0030778
augmentation part 200.2950552 magnetization 0.0545036
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.154912 electrons x Angstroem
Tr[quadrupol] -14423.158116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction -14.245236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87023E-01 rms(broyden)= 0.87022E-01
rms(prec ) = 0.10249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7909
4.2660 4.2660 2.4413 2.0611 1.4875 1.2982 1.0910 1.0910 1.1020 1.0342
0.8718 0.8718 0.8345 0.7761 0.7761 0.3043 0.3043 0.6255 0.6255 0.1052
0.1052 0.1019 0.4675 0.4675 0.4155 0.4155 0.4426 0.3873 0.3292 0.3292
0.1797 0.1912 0.2023 0.3183 0.2957 0.2812 0.2812 0.2562 0.2483 0.2392
0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.40635490
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402979.15611784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08741754
PAW double counting = 61867.16400017 -60245.72289480
entropy T*S EENTRO = -0.00052434
eigenvalues EBANDS = -2510.02676588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79007840 eV
energy without entropy = -416.78955406 energy(sigma->0) = -416.78990362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12641
total energy-change (2. order) :-0.2924388E-01 (-0.6651711E-04)
number of electron 674.0000009 magnetization -0.0807101
augmentation part 200.2954612 magnetization -0.0179784
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.155548 electrons x Angstroem
Tr[quadrupol] -14423.128490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000708 eV
added-field ion interaction -14.303686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85271E-01 rms(broyden)= 0.85271E-01
rms(prec ) = 0.10097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8398
5.2204 5.2204 2.4607 1.8038 1.8038 1.4698 0.9817 0.9817 1.2022 1.0343
0.9830 0.8805 0.8805 0.8333 0.8333 0.3106 0.3106 0.6502 0.6076 0.6076
0.4681 0.4681 0.0917 0.0917 0.4418 0.4418 0.1207 0.3870 0.3358 0.3358
0.1826 0.1893 0.1986 0.3148 0.3012 0.2863 0.2863 0.2565 0.2483 0.2391
0.2391 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.34789895
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402978.36907514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05407842
PAW double counting = 61868.99596962 -60247.55478690
entropy T*S EENTRO = -0.00055696
eigenvalues EBANDS = -2510.75130214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81932228 eV
energy without entropy = -416.81876532 energy(sigma->0) = -416.81913663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12663
total energy-change (2. order) :-0.5445526E-01 (-0.7955781E-04)
number of electron 674.0000009 magnetization -0.1734726
augmentation part 200.2952369 magnetization -0.1111719
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.158692 electrons x Angstroem
Tr[quadrupol] -14423.113313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000737 eV
added-field ion interaction -14.119366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82324E-01 rms(broyden)= 0.82324E-01
rms(prec ) = 0.97830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8700
7.6255 4.2855 2.1948 2.1948 1.8118 1.4473 1.2396 0.9839 0.9839 1.0797
1.0262 0.8856 0.8856 0.7978 0.7930 0.3466 0.3466 0.6942 0.6168 0.6168
0.4962 0.4962 0.0889 0.0889 0.4511 0.4511 0.1215 0.3880 0.3494 0.3193
0.3193 0.1771 0.1888 0.1985 0.3168 0.2962 0.2858 0.2858 0.2297 0.2384
0.2464 0.2536 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.53218936
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402977.83445125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99304618
PAW double counting = 61872.63341810 -60251.18473069
entropy T*S EENTRO = -0.00054623
eigenvalues EBANDS = -2511.47115488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87377754 eV
energy without entropy = -416.87323132 energy(sigma->0) = -416.87359547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11129
total energy-change (2. order) :-0.3079111E-01 (-0.3340198E-04)
number of electron 674.0000009 magnetization -0.2251679
augmentation part 200.2943022 magnetization -0.1491154
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.164804 electrons x Angstroem
Tr[quadrupol] -14423.159899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000795 eV
added-field ion interaction -14.171447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80516E-01 rms(broyden)= 0.80516E-01
rms(prec ) = 0.95768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9031
8.9993 4.2424 2.1901 2.1901 1.8619 1.4753 1.3995 0.9419 0.9419 0.9550
0.9550 1.0956 1.0116 0.7998 0.7998 0.7307 0.7307 0.3792 0.3792 0.6045
0.6045 0.0886 0.0886 0.4490 0.4490 0.4505 0.4505 0.1238 0.3876 0.3539
0.3178 0.3178 0.1771 0.1895 0.1949 0.2195 0.3152 0.2963 0.2864 0.2864
0.2372 0.2464 0.2536 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.48005064
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402978.64934896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95266287
PAW double counting = 61873.42873309 -60251.97201475
entropy T*S EENTRO = -0.00051969
eigenvalues EBANDS = -2510.60258371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90456866 eV
energy without entropy = -416.90404897 energy(sigma->0) = -416.90439543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.2345507E-01 (-0.3039295E-04)
number of electron 674.0000009 magnetization -0.2277952
augmentation part 200.2922818 magnetization -0.1427424
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.172470 electrons x Angstroem
Tr[quadrupol] -14423.288909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000870 eV
added-field ion interaction -14.316044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78980E-01 rms(broyden)= 0.78980E-01
rms(prec ) = 0.94146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8601
6.7728 3.3087 2.3025 2.3025 1.8546 1.4312 1.0683 1.0683 1.0948 1.0948
0.9621 0.9621 0.8514 0.6968 0.6968 0.6508 0.5940 0.0345 0.5257 0.5257
0.2428 0.2428 0.3615 0.3615 0.4210 0.3741 0.3550 0.3550 0.1887 0.1887
0.1857 0.1918 0.3145 0.2948 0.2948 0.2164 0.2753 0.2417 0.2417 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.33537803
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402981.37376667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92355430
PAW double counting = 61873.32293424 -60251.86252938
entropy T*S EENTRO = -0.00045920
eigenvalues EBANDS = -2507.73158691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92802373 eV
energy without entropy = -416.92756453 energy(sigma->0) = -416.92787066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10871
total energy-change (2. order) :-0.8448933E-02 (-0.2630777E-04)
number of electron 674.0000009 magnetization -0.2511301
augmentation part 200.2894695 magnetization -0.1681886
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.182751 electrons x Angstroem
Tr[quadrupol] -14423.305738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000977 eV
added-field ion interaction -16.805243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77560E-01 rms(broyden)= 0.77560E-01
rms(prec ) = 0.91860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8875
7.9452 3.3463 2.4608 2.1137 2.1137 1.1114 1.1114 1.3603 1.1483 1.1483
0.9921 0.8793 0.8793 0.7067 0.7067 0.7068 0.0430 0.6016 0.5378 0.5378
0.2451 0.2451 0.3634 0.3634 0.4148 0.1869 0.1869 0.1857 0.1926 0.3711
0.3711 0.3407 0.3407 0.2164 0.2394 0.2394 0.3167 0.2957 0.2901 0.2727
0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.84607247
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402984.39660430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90930785
PAW double counting = 61871.68418991 -60250.22019101
entropy T*S EENTRO = -0.00050340
eigenvalues EBANDS = -2502.21719605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93647266 eV
energy without entropy = -416.93596927 energy(sigma->0) = -416.93630486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.1190670E-01 (-0.2820102E-04)
number of electron 674.0000009 magnetization -0.2332967
augmentation part 200.2874885 magnetization -0.1514910
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.192193 electrons x Angstroem
Tr[quadrupol] -14423.347210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001081 eV
added-field ion interaction -18.820351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74795E-01 rms(broyden)= 0.74795E-01
rms(prec ) = 0.89005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9170
8.5991 3.8361 2.6188 2.0763 2.0763 1.1339 1.1339 1.3447 1.3447 1.1330
1.1330 0.8789 0.8789 0.8407 0.6461 0.6461 0.6456 0.6456 0.0411 0.2680
0.2680 0.5260 0.4977 0.3445 0.3445 0.4115 0.1876 0.1876 0.1869 0.1915
0.3750 0.3602 0.2127 0.2335 0.2335 0.3341 0.3174 0.2962 0.2903 0.2715
0.2575 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.83086046
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402987.22777922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88870604
PAW double counting = 61872.05989641 -60250.59417161
entropy T*S EENTRO = -0.00050578
eigenvalues EBANDS = -2497.36383752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94837936 eV
energy without entropy = -416.94787358 energy(sigma->0) = -416.94821077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11103
total energy-change (2. order) :-0.1197015E-03 (-0.3133602E-04)
number of electron 674.0000009 magnetization -0.2272434
augmentation part 200.2849520 magnetization -0.1513904
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.206106 electrons x Angstroem
Tr[quadrupol] -14423.504097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001243 eV
added-field ion interaction -19.567795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72393E-01 rms(broyden)= 0.72393E-01
rms(prec ) = 0.86055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
9.3256 4.3348 2.8574 2.1289 2.1289 1.5222 1.5222 1.2209 1.2209 1.1532
1.1532 0.9082 0.8736 0.8736 0.6981 0.6202 0.6202 0.6603 0.6156 0.0240
0.5442 0.2588 0.2588 0.3520 0.3520 0.4152 0.3866 0.3866 0.3643 0.1881
0.1881 0.1891 0.1891 0.2111 0.2229 0.2229 0.3246 0.3246 0.2961 0.2864
0.2721 0.2555 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.08325441
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402991.34763065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87860584
PAW double counting = 61871.91495426 -60250.44934550
entropy T*S EENTRO = -0.00050844
eigenvalues EBANDS = -2492.48628085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94849907 eV
energy without entropy = -416.94799062 energy(sigma->0) = -416.94832958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10541
total energy-change (2. order) : 0.2287853E-02 (-0.2375869E-04)
number of electron 674.0000009 magnetization -0.2190313
augmentation part 200.2824995 magnetization -0.1455974
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.218787 electrons x Angstroem
Tr[quadrupol] -14423.623787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001400 eV
added-field ion interaction -20.771743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70485E-01 rms(broyden)= 0.70485E-01
rms(prec ) = 0.83726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
9.5082 5.9957 2.8474 2.1801 2.1801 1.7535 1.5765 1.1795 1.1795 1.2513
1.0894 1.0894 0.8369 0.8369 0.7276 0.6535 0.6535 0.6672 0.6128 0.0237
0.2535 0.2535 0.5353 0.3785 0.3785 0.4420 0.4350 0.3687 0.3645 0.1834
0.1834 0.1873 0.1873 0.2014 0.2147 0.3410 0.3226 0.3152 0.2358 0.2867
0.2867 0.2728 0.2569 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.87914885
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402995.08210574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87227414
PAW double counting = 61871.91240255 -60250.44658653
entropy T*S EENTRO = -0.00050900
eigenvalues EBANDS = -2487.53928733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94621121 eV
energy without entropy = -416.94570221 energy(sigma->0) = -416.94604154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10037
total energy-change (2. order) : 0.3858307E-02 (-0.1750789E-04)
number of electron 674.0000009 magnetization -0.0579767
augmentation part 200.2803671 magnetization 0.0122815
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.229908 electrons x Angstroem
Tr[quadrupol] -14423.768025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001546 eV
added-field ion interaction -21.141611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68438E-01 rms(broyden)= 0.68438E-01
rms(prec ) = 0.81365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9439
8.2549 3.3027 3.3027 3.1690 1.8766 1.3730 0.9162 0.9162 1.1225 0.9659
0.9659 0.9584 0.9584 0.7510 0.7510 0.7264 0.6886 0.6049 0.0325 0.4879
0.4079 0.4079 0.4021 0.3653 0.3653 0.3528 0.1838 0.1838 0.1768 0.1933
0.1933 0.2101 0.2260 0.3103 0.3103 0.2891 0.2530 0.2586 0.2707 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.50913540
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -402998.53662861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86974067
PAW double counting = 61871.96003726 -60250.49475345
entropy T*S EENTRO = -0.00052591
eigenvalues EBANDS = -2483.70781013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94235290 eV
energy without entropy = -416.94182700 energy(sigma->0) = -416.94217760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16181
total energy-change (2. order) : 0.3250456E-01 (-0.1071186E-02)
number of electron 674.0000009 magnetization -0.0726638
augmentation part 200.2686179 magnetization -0.0119187
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.279823 electrons x Angstroem
Tr[quadrupol] -14424.370857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002291 eV
added-field ion interaction -23.226986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82697E-01 rms(broyden)= 0.82696E-01
rms(prec ) = 0.90848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9453
8.2740 3.3563 3.3563 3.2688 1.9694 1.3698 1.0214 1.0214 1.1230 1.0201
1.0201 1.0061 0.9063 0.7534 0.7534 0.7246 0.6780 0.5989 0.0334 0.5094
0.5094 0.4200 0.4200 0.1253 0.3905 0.1635 0.1878 0.1944 0.1944 0.2049
0.2154 0.3573 0.3347 0.3347 0.3038 0.3038 0.2847 0.2518 0.2710 0.2667
0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.42301589
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403013.55571914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86477664
PAW double counting = 61869.03862721 -60247.56151966
entropy T*S EENTRO = -0.00060853
eigenvalues EBANDS = -2466.57687262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90984834 eV
energy without entropy = -416.90923981 energy(sigma->0) = -416.90964550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10027
total energy-change (2. order) :-0.3237978E-03 (-0.1222942E-04)
number of electron 674.0000009 magnetization -0.0929471
augmentation part 200.2689297 magnetization -0.0293382
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.282900 electrons x Angstroem
Tr[quadrupol] -14424.516447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002341 eV
added-field ion interaction -20.950172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81938E-01 rms(broyden)= 0.81937E-01
rms(prec ) = 0.90120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9874
8.2647 4.4419 4.4419 3.0337 1.9844 1.4713 1.0036 1.0036 1.1773 1.1773
1.0203 1.0203 0.8382 0.8382 0.8818 0.7210 0.6604 0.6277 0.6277 0.0355
0.4983 0.0854 0.3959 0.3959 0.3983 0.1774 0.1774 0.3560 0.3421 0.3306
0.3306 0.2990 0.2990 0.2816 0.2707 0.2614 0.2575 0.1986 0.1986 0.2009
0.2262 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.69977942
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403014.10911927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86241390
PAW double counting = 61870.99808726 -60249.52269204
entropy T*S EENTRO = -0.00053382
eigenvalues EBANDS = -2468.29655945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91017214 eV
energy without entropy = -416.90963832 energy(sigma->0) = -416.90999420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9734
total energy-change (2. order) : 0.1255325E-02 (-0.1862488E-04)
number of electron 674.0000009 magnetization -0.1079263
augmentation part 200.2681174 magnetization -0.0433018
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.290029 electrons x Angstroem
Tr[quadrupol] -14424.627588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002461 eV
added-field ion interaction -19.747466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80684E-01 rms(broyden)= 0.80684E-01
rms(prec ) = 0.88614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9970
8.2643 4.8184 4.8184 2.7860 2.0202 1.4913 1.4913 1.1903 0.9395 0.9395
1.0199 1.0199 0.8884 0.8884 0.8805 0.7327 0.7327 0.6432 0.6432 0.0307
0.5526 0.0995 0.4593 0.3660 0.3660 0.3674 0.3674 0.1680 0.3418 0.3276
0.3308 0.3091 0.2840 0.2811 0.2752 0.2612 0.2562 0.1829 0.1926 0.2007
0.2007 0.2248 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.90236536
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403015.44708779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85656519
PAW double counting = 61875.00155050 -60253.52407363
entropy T*S EENTRO = -0.00053938
eigenvalues EBANDS = -2468.15614892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90891681 eV
energy without entropy = -416.90837743 energy(sigma->0) = -416.90873702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8083
total energy-change (2. order) : 0.1564687E-02 (-0.5598653E-05)
number of electron 674.0000009 magnetization -0.1060463
augmentation part 200.2673265 magnetization -0.0393357
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.294507 electrons x Angstroem
Tr[quadrupol] -14424.709409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002537 eV
added-field ion interaction -19.173600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80169E-01 rms(broyden)= 0.80169E-01
rms(prec ) = 0.87932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
8.4301 5.2279 5.2279 2.3860 2.2359 1.9439 1.5151 1.1620 0.9350 0.9350
1.0073 1.0073 0.8514 0.8514 0.9134 0.8501 0.7243 0.6636 0.6284 0.6284
0.0324 0.0880 0.4715 0.3917 0.3917 0.3996 0.3720 0.1624 0.1711 0.1925
0.1925 0.2021 0.2021 0.2243 0.3455 0.3403 0.3280 0.3145 0.2846 0.2846
0.2813 0.2729 0.2608 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.47615535
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403016.65825926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85444045
PAW double counting = 61876.39640972 -60254.91716789
entropy T*S EENTRO = -0.00054857
eigenvalues EBANDS = -2467.51683378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90735213 eV
energy without entropy = -416.90680356 energy(sigma->0) = -416.90716927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7923
total energy-change (2. order) : 0.2271315E-02 (-0.6727149E-05)
number of electron 674.0000009 magnetization -0.1063688
augmentation part 200.2663908 magnetization -0.0408531
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.300407 electrons x Angstroem
Tr[quadrupol] -14424.817496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002640 eV
added-field ion interaction -18.661419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79085E-01 rms(broyden)= 0.79085E-01
rms(prec ) = 0.86684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
8.0057 4.0656 2.1676 2.1676 1.7936 1.3497 1.2545 0.9568 0.9568 0.9928
0.9092 0.9092 0.8923 0.7568 0.7568 0.8090 0.6746 0.0142 0.5839 0.5268
0.4657 0.4657 0.3880 0.3880 0.3699 0.3411 0.3177 0.3134 0.1722 0.1897
0.1897 0.1914 0.2028 0.2084 0.2242 0.2785 0.2785 0.2661 0.2658 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.98823317
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403018.43882771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85324708
PAW double counting = 61877.00811848 -60255.52797458
entropy T*S EENTRO = -0.00055445
eigenvalues EBANDS = -2466.24577467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90508081 eV
energy without entropy = -416.90452636 energy(sigma->0) = -416.90489600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13048
total energy-change (2. order) :-0.5067444E-02 (-0.1445705E-03)
number of electron 674.0000009 magnetization -0.1217078
augmentation part 200.2696677 magnetization -0.0455510
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.276571 electrons x Angstroem
Tr[quadrupol] -14424.470514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002238 eV
added-field ion interaction -21.306639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84077E-01 rms(broyden)= 0.84077E-01
rms(prec ) = 0.92429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
8.1208 4.1520 2.1129 2.1129 1.9232 1.3527 1.2296 0.9624 0.9624 0.9910
0.7858 0.7858 0.9169 0.9169 0.8737 0.8284 0.0117 0.6746 0.6120 0.4954
0.4954 0.4904 0.1577 0.3924 0.3789 0.3789 0.1737 0.1878 0.1939 0.2082
0.2028 0.2255 0.3589 0.3363 0.3225 0.3038 0.2565 0.2623 0.2661 0.2845
0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.34341575
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403013.23831464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86915316
PAW double counting = 61869.23245007 -60247.75881504
entropy T*S EENTRO = -0.00052157
eigenvalues EBANDS = -2468.81596786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91014826 eV
energy without entropy = -416.90962669 energy(sigma->0) = -416.90997440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8233
total energy-change (2. order) :-0.3041502E-02 (-0.6088459E-05)
number of electron 674.0000009 magnetization -0.1217058
augmentation part 200.2707357 magnetization -0.0429020
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.271727 electrons x Angstroem
Tr[quadrupol] -14424.407883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002160 eV
added-field ion interaction -20.933488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85101E-01 rms(broyden)= 0.85101E-01
rms(prec ) = 0.93518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8999
8.1593 4.1605 2.2076 2.0486 2.0486 1.4145 1.2137 0.9829 0.9829 0.9786
0.9786 0.9154 0.7925 0.7925 0.8434 0.7605 0.7605 0.0205 0.6075 0.6075
0.5173 0.4773 0.4229 0.1566 0.3852 0.3852 0.3731 0.1734 0.1878 0.1938
0.2034 0.2085 0.2191 0.3418 0.3180 0.3180 0.2926 0.2926 0.2731 0.2552
0.2625 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.71664428
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403011.52148476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86811321
PAW double counting = 61870.00254788 -60248.52940525
entropy T*S EENTRO = -0.00050123
eigenvalues EBANDS = -2470.90755574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91318976 eV
energy without entropy = -416.91268853 energy(sigma->0) = -416.91302268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6207
total energy-change (2. order) : 0.2493816E-04 (-0.3174970E-06)
number of electron 674.0000009 magnetization -0.1220656
augmentation part 200.2707461 magnetization -0.0432483
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.271728 electrons x Angstroem
Tr[quadrupol] -14424.408012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002160 eV
added-field ion interaction -20.933578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85105E-01 rms(broyden)= 0.85105E-01
rms(prec ) = 0.93524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8794
8.2380 4.1138 2.1719 2.0463 2.0463 1.4148 1.2004 1.0069 1.0069 0.9922
0.9922 0.9306 0.7514 0.7514 0.8035 0.7727 0.7727 0.0005 0.0244 0.6124
0.6124 0.5143 0.4883 0.4235 0.1516 0.3830 0.3830 0.3732 0.3475 0.1734
0.1877 0.1984 0.2094 0.2094 0.2230 0.3255 0.3082 0.2978 0.2938 0.2562
0.2737 0.2654 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.71655453
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403011.52186004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86813704
PAW double counting = 61870.00244956 -60248.52930712
entropy T*S EENTRO = -0.00050214
eigenvalues EBANDS = -2470.90708851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91316482 eV
energy without entropy = -416.91266268 energy(sigma->0) = -416.91299744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4189
total energy-change (2. order) :-0.8064600E-04 (-0.7960906E-07)
number of electron 674.0000009 magnetization -0.1183223
augmentation part 200.2707784 magnetization -0.0394141
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.271545 electrons x Angstroem
Tr[quadrupol] -14424.405893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002157 eV
added-field ion interaction -20.919494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85153E-01 rms(broyden)= 0.85153E-01
rms(prec ) = 0.93575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8625
8.1446 4.0723 2.2540 1.9667 1.9667 1.5360 1.1890 1.0290 1.0290 1.0130
0.9504 0.9504 0.7248 0.7248 0.8180 0.7761 0.7761 0.0050 0.0666 0.0666
0.6298 0.5937 0.4994 0.4994 0.4569 0.2572 0.2572 0.3832 0.3832 0.3734
0.1722 0.3396 0.3214 0.3214 0.1878 0.2002 0.2127 0.2214 0.2214 0.2827
0.2827 0.2729 0.2604 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.73064177
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403011.46366220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86815312
PAW double counting = 61870.02240602 -60248.54926812
entropy T*S EENTRO = -0.00050169
eigenvalues EBANDS = -2470.97946623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91324547 eV
energy without entropy = -416.91274378 energy(sigma->0) = -416.91307824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5804
total energy-change (2. order) : 0.1138600E-02 (-0.7128676E-06)
number of electron 674.0000009 magnetization -0.0529926
augmentation part 200.2703898 magnetization 0.0248400
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.274208 electrons x Angstroem
Tr[quadrupol] -14424.348854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002200 eV
added-field ion interaction -22.760897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84488E-01 rms(broyden)= 0.84488E-01
rms(prec ) = 0.92868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
7.4173 3.3474 2.2505 1.7415 1.7415 1.6164 1.0509 1.0509 0.9700 0.9700
0.4601 0.4601 0.8487 0.7702 0.7702 0.0039 0.6534 0.6534 0.6629 0.5773
0.0590 0.4895 0.4285 0.4058 0.1715 0.1761 0.3813 0.1956 0.3591 0.3451
0.3347 0.2140 0.2255 0.2967 0.2967 0.2536 0.2536 0.2612 0.2739 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.88919569
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403012.26512394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86774080
PAW double counting = 61869.66537073 -60248.19169000
entropy T*S EENTRO = -0.00050636
eigenvalues EBANDS = -2468.33554564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91210687 eV
energy without entropy = -416.91160051 energy(sigma->0) = -416.91193808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12699
total energy-change (2. order) : 0.1335403E-01 (-0.7785671E-04)
number of electron 674.0000009 magnetization -0.0705429
augmentation part 200.2654245 magnetization -0.0062975
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.298263 electrons x Angstroem
Tr[quadrupol] -14424.453658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002603 eV
added-field ion interaction -28.317286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79799E-01 rms(broyden)= 0.79799E-01
rms(prec ) = 0.87618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8401
7.7258 3.3536 2.2525 1.7564 1.7564 1.6315 1.0470 1.0470 0.9625 0.9625
0.8685 0.4564 0.4564 0.7688 0.7688 0.0039 0.6804 0.6534 0.6534 0.6300
0.0685 0.4903 0.4149 0.4149 0.1719 0.1719 0.1942 0.3877 0.3643 0.3643
0.2135 0.2230 0.3228 0.3228 0.2517 0.2517 0.3047 0.2552 0.2776 0.2776
0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.33240397
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403020.15584770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87160958
PAW double counting = 61866.01905501 -60244.54439363
entropy T*S EENTRO = -0.00057559
eigenvalues EBANDS = -2454.87945634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89875284 eV
energy without entropy = -416.89817724 energy(sigma->0) = -416.89856097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7534
total energy-change (2. order) :-0.3043811E-02 (-0.3264320E-05)
number of electron 674.0000009 magnetization -0.0468906
augmentation part 200.2656716 magnetization 0.0192642
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.295965 electrons x Angstroem
Tr[quadrupol] -14424.331715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002563 eV
added-field ion interaction -29.865150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80113E-01 rms(broyden)= 0.80113E-01
rms(prec ) = 0.87884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
7.8391 3.7494 2.3308 1.7352 1.7352 1.6648 1.1379 1.0239 1.0239 0.9265
0.9265 0.4799 0.4799 0.7682 0.7682 0.7475 0.0040 0.6956 0.6430 0.6430
0.0636 0.5199 0.4398 0.4398 0.4037 0.1720 0.1720 0.1801 0.2031 0.3659
0.3659 0.3348 0.3348 0.2190 0.2299 0.2573 0.2573 0.2538 0.2688 0.2795
0.2995 0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.78458016
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403019.16313388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86744180
PAW double counting = 61865.69832273 -60244.22182849
entropy T*S EENTRO = -0.00056365
eigenvalues EBANDS = -2454.32506716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90179665 eV
energy without entropy = -416.90123299 energy(sigma->0) = -416.90160876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9029
total energy-change (2. order) : 0.5964720E-02 (-0.1337492E-04)
number of electron 674.0000009 magnetization -0.0275579
augmentation part 200.2640388 magnetization 0.0334990
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.306060 electrons x Angstroem
Tr[quadrupol] -14424.808494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002740 eV
added-field ion interaction -23.578496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77534E-01 rms(broyden)= 0.77534E-01
rms(prec ) = 0.85150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8550
7.8868 3.9425 2.3367 1.7971 1.7971 1.6172 1.3713 1.0149 1.0149 0.9198
0.9198 0.5024 0.5024 0.8433 0.7714 0.7714 0.0043 0.6817 0.6433 0.6433
0.5883 0.0794 0.1406 0.4585 0.4585 0.1748 0.1775 0.4056 0.1963 0.2091
0.3736 0.3557 0.3557 0.3330 0.3330 0.2298 0.2472 0.2948 0.2948 0.2554
0.2698 0.2751 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.07105635
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403022.49626751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86742038
PAW double counting = 61865.08800914 -60243.60988198
entropy T*S EENTRO = -0.00057976
eigenvalues EBANDS = -2457.27404039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89583193 eV
energy without entropy = -416.89525217 energy(sigma->0) = -416.89563867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) : 0.7057851E-02 (-0.2591691E-04)
number of electron 674.0000009 magnetization -0.0072530
augmentation part 200.2616006 magnetization 0.0483480
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.320276 electrons x Angstroem
Tr[quadrupol] -14425.258054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003001 eV
added-field ion interaction -18.940110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74187E-01 rms(broyden)= 0.74187E-01
rms(prec ) = 0.81503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
7.9990 4.1307 2.3232 1.8797 1.8797 1.6682 1.6682 1.0329 1.0329 0.9157
0.9157 0.9402 0.5631 0.5631 0.7844 0.7844 0.6935 0.6630 0.6630 0.6418
0.0039 0.0745 0.4878 0.4361 0.4361 0.4134 0.1473 0.3806 0.3679 0.1744
0.1779 0.1991 0.2108 0.2108 0.3328 0.3328 0.2451 0.3030 0.3030 0.2682
0.2682 0.2834 0.2645 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.70918156
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403026.99138372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86697117
PAW double counting = 61864.16789462 -60242.68827841
entropy T*S EENTRO = -0.00059653
eigenvalues EBANDS = -2457.41101463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88877408 eV
energy without entropy = -416.88817755 energy(sigma->0) = -416.88857523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.7722588E-02 (-0.2324498E-04)
number of electron 674.0000009 magnetization 0.2431739
augmentation part 200.2592663 magnetization 0.2936303
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.334856 electrons x Angstroem
Tr[quadrupol] -14425.576389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003280 eV
added-field ion interaction -16.805065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71043E-01 rms(broyden)= 0.71043E-01
rms(prec ) = 0.78017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8129
6.3241 2.4924 2.0330 2.0330 2.0229 1.5570 1.3715 1.1156 1.0819 0.8510
0.8510 0.7839 0.7523 0.0039 0.4693 0.4693 0.6809 0.5888 0.5888 0.5535
0.4710 0.4409 0.4289 0.1531 0.3834 0.3834 0.1780 0.1868 0.1990 0.3442
0.3300 0.2340 0.2340 0.2389 0.3079 0.2981 0.2877 0.2568 0.2695 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.84394738
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403031.17212872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86721171
PAW double counting = 61863.07595020 -60241.59398556
entropy T*S EENTRO = -0.00062966
eigenvalues EBANDS = -2455.35986869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88105149 eV
energy without entropy = -416.88042183 energy(sigma->0) = -416.88084160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17855
total energy-change (2. order) : 0.1211299E+00 (-0.8857339E-02)
number of electron 674.0000009 magnetization 0.2243799
augmentation part 200.2042278 magnetization 0.1895909
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.626580 electrons x Angstroem
Tr[quadrupol] -14429.213948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011486 eV
added-field ion interaction -29.576060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39336E-01 rms(broyden)= 0.39296E-01
rms(prec ) = 0.40899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8072
6.4372 2.4576 2.0304 2.0304 2.0233 1.5513 1.3827 1.1044 1.1044 0.8959
0.8634 0.7819 0.7702 0.0041 0.4734 0.4734 0.6601 0.6532 0.5839 0.5512
0.4835 0.4621 0.1521 0.4280 0.4075 0.1776 0.1834 0.1975 0.3801 0.3614
0.2316 0.2316 0.2324 0.3396 0.3277 0.3080 0.2971 0.2741 0.2563 0.2655
0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.06474669
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403118.24637355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89369410
PAW double counting = 61843.43432481 -60221.91434979
entropy T*S EENTRO = -0.00120992
eigenvalues EBANDS = -2355.44920581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75992162 eV
energy without entropy = -416.75871170 energy(sigma->0) = -416.75951831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14586
total energy-change (2. order) :-0.1840727E-01 (-0.1196023E-03)
number of electron 674.0000009 magnetization 0.1826999
augmentation part 200.2075652 magnetization 0.1510989
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.612516 electrons x Angstroem
Tr[quadrupol] -14429.112477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010976 eV
added-field ion interaction -27.084653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39670E-01 rms(broyden)= 0.39668E-01
rms(prec ) = 0.41705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8122
6.4792 2.5631 2.1091 2.1091 2.0153 1.5442 1.4213 1.1508 1.1508 1.1356
0.8567 0.8122 0.7594 0.0041 0.6731 0.6731 0.4667 0.4667 0.5718 0.5718
0.5221 0.1227 0.4761 0.4312 0.4312 0.3802 0.1723 0.1831 0.1863 0.2010
0.3522 0.3506 0.3290 0.2381 0.2381 0.3117 0.3007 0.2836 0.2836 0.2526
0.2658 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.55666392
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403113.58953719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87297623
PAW double counting = 61844.12025201 -60222.59766089
entropy T*S EENTRO = -0.00118764
eigenvalues EBANDS = -2362.59828720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77832889 eV
energy without entropy = -416.77714125 energy(sigma->0) = -416.77793301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11768
total energy-change (2. order) :-0.2238502E-01 (-0.3644179E-04)
number of electron 674.0000009 magnetization 0.1435080
augmentation part 200.2105506 magnetization 0.1184715
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.599343 electrons x Angstroem
Tr[quadrupol] -14428.844977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010509 eV
added-field ion interaction -26.502173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42874E-01 rms(broyden)= 0.42874E-01
rms(prec ) = 0.44900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
6.4749 3.1280 2.1252 2.1252 2.0775 1.5690 1.4763 1.2961 1.1187 1.1187
0.8686 0.8346 0.0041 0.7322 0.7322 0.4551 0.4551 0.6680 0.6680 0.5808
0.5808 0.5100 0.4518 0.4446 0.4446 0.1345 0.1777 0.1836 0.1836 0.2016
0.3805 0.3663 0.2192 0.3324 0.3324 0.3123 0.3064 0.2417 0.2813 0.2525
0.2575 0.2651 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.13961105
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403107.66096869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84513923
PAW double counting = 61843.73261394 -60222.19719898
entropy T*S EENTRO = -0.00118426
eigenvalues EBANDS = -2369.11717807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80071391 eV
energy without entropy = -416.79952965 energy(sigma->0) = -416.80031916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11223
total energy-change (2. order) :-0.1783642E-01 (-0.2775911E-04)
number of electron 674.0000009 magnetization 0.1141715
augmentation part 200.2115498 magnetization 0.0938459
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.595384 electrons x Angstroem
Tr[quadrupol] -14428.657691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010371 eV
added-field ion interaction -26.327111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46227E-01 rms(broyden)= 0.46227E-01
rms(prec ) = 0.47858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8380
6.4649 3.4797 2.1106 2.0836 2.0836 1.7106 1.5101 1.3581 1.1847 1.0786
0.9831 0.8555 0.8083 0.0038 0.4500 0.4500 0.7428 0.7000 0.6337 0.6337
0.5753 0.5561 0.4910 0.4380 0.4380 0.1330 0.3870 0.3691 0.3691 0.1771
0.1826 0.1826 0.1997 0.2112 0.3293 0.3241 0.3121 0.3064 0.2417 0.2773
0.2518 0.2583 0.2647 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.31481146
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403103.80756922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82064463
PAW double counting = 61842.69782228 -60221.15047341
entropy T*S EENTRO = -0.00121710
eigenvalues EBANDS = -2373.15102084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81855034 eV
energy without entropy = -416.81733324 energy(sigma->0) = -416.81814464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9925
total energy-change (2. order) :-0.1347305E-01 (-0.1743543E-04)
number of electron 674.0000009 magnetization 0.1010665
augmentation part 200.2118854 magnetization 0.0820140
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.594864 electrons x Angstroem
Tr[quadrupol] -14428.558401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010352 eV
added-field ion interaction -26.304106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47570E-01 rms(broyden)= 0.47570E-01
rms(prec ) = 0.49341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8501
5.3539 3.8073 2.1210 2.1210 1.9693 1.9693 1.3393 1.3393 1.0023 1.0023
0.9896 0.8363 0.8363 0.0039 0.6795 0.6795 0.4481 0.4481 0.6178 0.5671
0.4851 0.4580 0.1447 0.1845 0.1845 0.1857 0.4035 0.2005 0.2182 0.3619
0.3619 0.3652 0.3312 0.3164 0.3164 0.2916 0.2751 0.2587 0.2673 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.33783447
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403101.86868333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80430350
PAW double counting = 61842.54976941 -60221.00221496
entropy T*S EENTRO = -0.00119561
eigenvalues EBANDS = -2375.11028872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83202339 eV
energy without entropy = -416.83082777 energy(sigma->0) = -416.83162485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9783
total energy-change (2. order) :-0.7697750E-02 (-0.1660647E-04)
number of electron 674.0000009 magnetization 0.0891836
augmentation part 200.2114367 magnetization 0.0693426
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.596419 electrons x Angstroem
Tr[quadrupol] -14428.653074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010407 eV
added-field ion interaction -22.813867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49084E-01 rms(broyden)= 0.49084E-01
rms(prec ) = 0.50868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8578
5.3593 4.4974 2.1154 2.1154 2.0076 1.9534 1.3415 1.3415 1.0545 1.0545
0.9859 0.8418 0.8052 0.0039 0.6798 0.6798 0.4439 0.4439 0.6205 0.5665
0.4833 0.4833 0.1429 0.1852 0.1852 0.1855 0.2007 0.2196 0.4011 0.3785
0.3706 0.3706 0.3403 0.3245 0.3164 0.3164 0.2914 0.2573 0.2748 0.2667
0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.82801868
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403100.56438989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79552826
PAW double counting = 61842.92967720 -60221.38411439
entropy T*S EENTRO = -0.00123333
eigenvalues EBANDS = -2379.90165953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83972114 eV
energy without entropy = -416.83848781 energy(sigma->0) = -416.83931003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8004
total energy-change (2. order) :-0.2958065E-02 (-0.4464943E-05)
number of electron 674.0000009 magnetization 0.0801097
augmentation part 200.2116411 magnetization 0.0609574
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.596166 electrons x Angstroem
Tr[quadrupol] -14428.958605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010398 eV
added-field ion interaction -15.689231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49520E-01 rms(broyden)= 0.49520E-01
rms(prec ) = 0.51285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
5.8392 5.0302 2.1222 2.1222 2.0144 1.9685 1.5118 1.2367 1.1666 1.1666
0.9841 0.8377 0.0036 0.7329 0.7329 0.4635 0.4635 0.7023 0.6719 0.6156
0.5764 0.4847 0.4419 0.1425 0.4045 0.1784 0.1784 0.1856 0.2036 0.2051
0.3674 0.3637 0.3492 0.2401 0.3296 0.3163 0.3163 0.2970 0.2625 0.2625
0.2749 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.95266344
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403099.66918190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79160151
PAW double counting = 61843.12970383 -60221.58431211
entropy T*S EENTRO = -0.00122180
eigenvalues EBANDS = -2387.92038403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84267920 eV
energy without entropy = -416.84145741 energy(sigma->0) = -416.84227194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8176
total energy-change (2. order) :-0.3991893E-02 (-0.6027273E-05)
number of electron 674.0000009 magnetization 0.0744705
augmentation part 200.2118588 magnetization 0.0547499
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.594343 electrons x Angstroem
Tr[quadrupol] -14428.807485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010334 eV
added-field ion interaction -17.414568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50631E-01 rms(broyden)= 0.50631E-01
rms(prec ) = 0.52591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8902
6.3541 5.0334 2.1170 2.1170 2.0541 1.9682 1.7212 1.2622 1.2622 1.0792
0.9849 0.8348 0.8147 0.8147 0.0040 0.6711 0.6711 0.6391 0.4331 0.4331
0.5761 0.4836 0.4607 0.1371 0.4047 0.1741 0.1814 0.1814 0.2040 0.2040
0.2189 0.3701 0.3701 0.3659 0.3499 0.3299 0.2610 0.2644 0.2710 0.2761
0.2980 0.3128 0.3128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.22739051
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403098.65826404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78645234
PAW double counting = 61843.28209827 -60221.73729969
entropy T*S EENTRO = -0.00120879
eigenvalues EBANDS = -2387.20429156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84667109 eV
energy without entropy = -416.84546230 energy(sigma->0) = -416.84626816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7517
total energy-change (2. order) :-0.2531591E-02 (-0.3004721E-05)
number of electron 674.0000009 magnetization 0.0689905
augmentation part 200.2118459 magnetization 0.0487535
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.594288 electrons x Angstroem
Tr[quadrupol] -14429.056312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010332 eV
added-field ion interaction -12.093529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50684E-01 rms(broyden)= 0.50684E-01
rms(prec ) = 0.52568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9292
7.1582 5.0624 2.6790 2.1317 2.1317 2.0176 1.8459 1.5168 1.1649 1.1649
1.0622 0.8398 0.8398 0.8336 0.0038 0.6824 0.6824 0.6800 0.6319 0.4332
0.4332 0.5538 0.4790 0.1397 0.4319 0.4041 0.1678 0.1820 0.1820 0.2029
0.2029 0.2192 0.3716 0.3564 0.3481 0.3440 0.2567 0.2616 0.2671 0.2747
0.2952 0.3256 0.3123 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.54843112
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403098.17581551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78310349
PAW double counting = 61843.27273352 -60221.72800043
entropy T*S EENTRO = -0.00121538
eigenvalues EBANDS = -2393.00689136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84920269 eV
energy without entropy = -416.84798730 energy(sigma->0) = -416.84879756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7657
total energy-change (2. order) :-0.2970003E-02 (-0.3825930E-05)
number of electron 674.0000009 magnetization 0.0701822
augmentation part 200.2118631 magnetization 0.0489374
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.593662 electrons x Angstroem
Tr[quadrupol] -14429.012106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010311 eV
added-field ion interaction -12.080804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50902E-01 rms(broyden)= 0.50902E-01
rms(prec ) = 0.52787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9493
7.3913 4.8423 2.8753 2.0045 2.0045 1.8536 1.8536 1.2118 1.1046 1.1046
0.9923 0.8375 0.7653 0.6831 0.6831 0.0035 0.5901 0.4319 0.4319 0.5129
0.4897 0.1464 0.4314 0.1687 0.1915 0.1915 0.1978 0.2073 0.2073 0.4014
0.3769 0.3769 0.2633 0.2633 0.2754 0.2924 0.3359 0.3311 0.3311 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.56117768
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403097.57326404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77980540
PAW double counting = 61843.24053654 -60221.69672234
entropy T*S EENTRO = -0.00120664
eigenvalues EBANDS = -2393.62095114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85217269 eV
energy without entropy = -416.85096605 energy(sigma->0) = -416.85177048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7217
total energy-change (2. order) :-0.1349091E-02 (-0.1830190E-05)
number of electron 674.0000009 magnetization 0.0701845
augmentation part 200.2117446 magnetization 0.0478917
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.593940 electrons x Angstroem
Tr[quadrupol] -14428.990864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010320 eV
added-field ion interaction -12.086451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51094E-01 rms(broyden)= 0.51094E-01
rms(prec ) = 0.52936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
8.1139 5.3048 3.0685 2.0044 2.0044 1.8403 1.8403 1.5002 1.1020 1.1020
1.0442 0.8344 0.7347 0.7347 0.0034 0.6948 0.6330 0.4430 0.4430 0.5880
0.5147 0.1460 0.4330 0.1684 0.1921 0.1921 0.1978 0.2069 0.2069 0.3946
0.3946 0.3645 0.3645 0.3451 0.3263 0.3222 0.3122 0.2915 0.2617 0.2636
0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.55552114
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403097.35996276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77861151
PAW double counting = 61843.30286467 -60221.75919130
entropy T*S EENTRO = -0.00121512
eigenvalues EBANDS = -2393.82860177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85352178 eV
energy without entropy = -416.85230666 energy(sigma->0) = -416.85311674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6206
total energy-change (2. order) :-0.7731159E-03 (-0.8473981E-06)
number of electron 674.0000009 magnetization 0.0705863
augmentation part 200.2118204 magnetization 0.0478928
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.593685 electrons x Angstroem
Tr[quadrupol] -14428.972467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010311 eV
added-field ion interaction -12.081266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51369E-01 rms(broyden)= 0.51369E-01
rms(prec ) = 0.53229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
8.6195 5.6439 3.1482 2.0348 2.0348 1.9335 1.8376 1.8376 1.1438 1.1438
0.9434 0.9434 0.8400 0.7898 0.0036 0.6571 0.6571 0.5868 0.4285 0.4285
0.5048 0.4680 0.1458 0.4368 0.1684 0.1923 0.1923 0.1971 0.2057 0.2057
0.3996 0.3818 0.3818 0.2577 0.2657 0.2733 0.2916 0.3118 0.3182 0.3384
0.3384 0.3292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.56071473
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403097.12275815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77781144
PAW double counting = 61843.30017410 -60221.75572795
entropy T*S EENTRO = -0.00121362
eigenvalues EBANDS = -2394.07174731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85429490 eV
energy without entropy = -416.85308128 energy(sigma->0) = -416.85389036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5304
total energy-change (2. order) :-0.4207992E-03 (-0.4027955E-06)
number of electron 674.0000009 magnetization 0.0699506
augmentation part 200.2118559 magnetization 0.0469944
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.593839 electrons x Angstroem
Tr[quadrupol] -14428.965307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010317 eV
added-field ion interaction -12.084390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51362E-01 rms(broyden)= 0.51362E-01
rms(prec ) = 0.53231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
9.6933 5.7025 3.2082 2.4424 2.0042 2.0042 1.9148 1.8065 1.2874 1.0908
1.0218 1.0218 0.8309 0.7168 0.6788 0.6788 0.0036 0.6083 0.5928 0.4315
0.4315 0.5140 0.1397 0.4306 0.1684 0.1899 0.1899 0.1955 0.2066 0.2066
0.3992 0.3812 0.3812 0.2591 0.2591 0.2725 0.3726 0.2883 0.3083 0.3133
0.3395 0.3395 0.3299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.55758540
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403097.09412971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77760795
PAW double counting = 61843.33346063 -60221.78835258
entropy T*S EENTRO = -0.00121492
eigenvalues EBANDS = -2394.09812432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85471570 eV
energy without entropy = -416.85350078 energy(sigma->0) = -416.85431072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4543
total energy-change (2. order) :-0.2864439E-03 (-0.1930136E-06)
number of electron 674.0000009 magnetization 0.0708856
augmentation part 200.2118263 magnetization 0.0477495
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.594659 electrons x Angstroem
Tr[quadrupol] -14428.966042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010345 eV
added-field ion interaction -12.101077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51406E-01 rms(broyden)= 0.51406E-01
rms(prec ) = 0.53262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
9.8788 5.7238 3.6894 2.3351 2.1041 2.1041 1.9086 1.6883 1.6883 1.2009
1.0691 1.0691 0.8316 0.7328 0.7328 0.6981 0.0036 0.6178 0.5885 0.4266
0.4266 0.5250 0.4714 0.1439 0.4265 0.1683 0.1940 0.1940 0.1894 0.1994
0.2099 0.4041 0.3816 0.3816 0.3633 0.2591 0.2591 0.2719 0.2827 0.2945
0.3366 0.3142 0.3267 0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.54087018
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403097.21425617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77745273
PAW double counting = 61843.29604690 -60221.75038378
entropy T*S EENTRO = -0.00121469
eigenvalues EBANDS = -2393.96196918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85500214 eV
energy without entropy = -416.85378745 energy(sigma->0) = -416.85459724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4220
total energy-change (2. order) :-0.1724180E-03 (-0.1151822E-06)
number of electron 674.0000009 magnetization 0.0715494
augmentation part 200.2118604 magnetization 0.0480005
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.595014 electrons x Angstroem
Tr[quadrupol] -14428.969672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010358 eV
added-field ion interaction -12.108307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51490E-01 rms(broyden)= 0.51490E-01
rms(prec ) = 0.53377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0817
10.1080 5.3770 3.5032 2.2646 2.2646 1.9561 1.7520 1.3682 1.3682 1.1177
1.1177 0.8342 0.8342 0.7551 0.0024 0.6635 0.6008 0.5697 0.5697 0.4465
0.4465 0.4697 0.1080 0.4213 0.3932 0.3747 0.1682 0.1831 0.1831 0.2155
0.2155 0.2092 0.3358 0.3358 0.3182 0.3182 0.2662 0.2714 0.2725 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.53362778
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403097.35699633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77755732
PAW double counting = 61843.23411818 -60221.68846968
entropy T*S EENTRO = -0.00121165
eigenvalues EBANDS = -2393.81225203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85517456 eV
energy without entropy = -416.85396291 energy(sigma->0) = -416.85477068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.4814037E-04 (-0.7106877E-07)
number of electron 674.0000009 magnetization 0.0723817
augmentation part 200.2118679 magnetization 0.0486236
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.595286 electrons x Angstroem
Tr[quadrupol] -14428.969202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010367 eV
added-field ion interaction -12.113837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51632E-01 rms(broyden)= 0.51632E-01
rms(prec ) = 0.53520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
10.1797 5.6608 3.6431 2.5056 2.5056 1.9686 1.8160 1.3847 1.3847 1.1708
1.1708 0.8342 0.8342 0.0024 0.7403 0.7085 0.6203 0.5862 0.5862 0.4388
0.4388 0.5102 0.1114 0.4413 0.4147 0.3864 0.3745 0.1685 0.1833 0.1833
0.2074 0.2074 0.2161 0.3466 0.2653 0.2688 0.2688 0.2861 0.3269 0.3189
0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.52808828
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403097.39932172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77763283
PAW double counting = 61843.18228276 -60221.63640401
entropy T*S EENTRO = -0.00121535
eigenvalues EBANDS = -2393.76473734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85522270 eV
energy without entropy = -416.85400735 energy(sigma->0) = -416.85481758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4028
total energy-change (2. order) :-0.2574520E-04 (-0.8782401E-07)
number of electron 674.0000009 magnetization 0.0723592
augmentation part 200.2118630 magnetization 0.0483771
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.595850 electrons x Angstroem
Tr[quadrupol] -14428.973026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010387 eV
added-field ion interaction -12.125318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51741E-01 rms(broyden)= 0.51741E-01
rms(prec ) = 0.53623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
10.2707 6.0637 3.8781 2.6226 2.6226 1.9926 1.8329 1.3870 1.3870 1.4129
1.1063 0.9209 0.8350 0.7484 0.7484 0.0020 0.6739 0.5790 0.5790 0.5771
0.4376 0.4376 0.0952 0.4609 0.4146 0.1683 0.1789 0.1853 0.2060 0.2060
0.2144 0.3834 0.3755 0.2669 0.2669 0.2699 0.2882 0.3530 0.3458 0.3267
0.3125 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.51658817
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403097.52464848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77782550
PAW double counting = 61843.13063686 -60221.58473022
entropy T*S EENTRO = -0.00121471
eigenvalues EBANDS = -2393.62815741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85524844 eV
energy without entropy = -416.85403373 energy(sigma->0) = -416.85484354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3113
total energy-change (2. order) :-0.8384188E-05 (-0.2945747E-07)
number of electron 674.0000009 magnetization 0.0723592
augmentation part 200.2118630 magnetization 0.0483771
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.596068 electrons x Angstroem
Tr[quadrupol] -14428.974988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010394 eV
added-field ion interaction -12.129762 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.51213585
Ewald energy TEWEN = 353054.50781855
-Hartree energ DENC = -403097.58418367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77794323
PAW double counting = 61843.12599144 -60221.58015449
entropy T*S EENTRO = -0.00121461
eigenvalues EBANDS = -2393.56422644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85525683 eV
energy without entropy = -416.85404222 energy(sigma->0) = -416.85485196
--------------------------------------------------------------------------------------------------------
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 -73.6216 2 -73.6137 3 -73.6148 4 -73.6174 5 -73.6259
6 -73.6221 7 -73.6257 8 -73.6256 9 -73.6287 10 -73.6105
11 -73.6223 12 -73.6069 13 -73.6268 14 -73.6139 15 -73.6266
16 -73.6153 17 -74.1395 18 -74.1588 19 -74.1435 20 -74.1382
21 -74.1279 22 -74.1414 23 -74.1275 24 -74.1565 25 -74.1482
26 -74.1236 27 -74.1356 28 -74.1257 29 -74.1454 30 -74.1403
31 -74.1400 32 -74.1499 33 -74.1815 34 -74.1303 35 -74.1550
36 -74.1475 37 -74.1205 38 -74.1291 39 -74.1188 40 -74.1249
41 -74.1499 42 -74.1315 43 -74.1352 44 -74.1367 45 -74.1178
46 -74.1291 47 -74.1411 48 -74.1220 49 -73.6984 50 -73.5907
51 -73.6502 52 -73.6102 53 -73.6635 54 -73.6005 55 -73.6378
56 -73.6232 57 -73.6148 58 -73.6251 59 -73.6184 60 -73.6251
61 -73.6363 62 -73.6590 63 -73.6131 64 -73.6269 65 -39.7984
66 -39.7911 67 -39.4675 68 -39.9308 69 -76.3003 70 -76.1008
71 -77.3934 72 -77.4900 73 -95.4839
E-fermi : 0.0306 XC(G=0): -5.1749 alpha+bet : -5.4018
Fermi energy: 0.0306433044
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2347 1.00000
2 -21.9309 1.00000
3 -20.8719 1.00000
4 -20.6301 1.00000
5 -11.2654 1.00000
6 -9.5739 1.00000
7 -9.1485 1.00000
8 -8.4795 1.00000
9 -8.2056 1.00000
10 -7.7364 1.00000
11 -7.7359 1.00000
12 -7.7335 1.00000
13 -7.7289 1.00000
14 -7.7256 1.00000
15 -7.7227 1.00000
16 -7.6531 1.00000
17 -7.5610 1.00000
18 -7.2176 1.00000
19 -7.0935 1.00000
20 -7.0459 1.00000
21 -6.8023 1.00000
22 -6.8010 1.00000
23 -6.7989 1.00000
24 -6.6597 1.00000
25 -6.6583 1.00000
26 -6.6567 1.00000
27 -6.6527 1.00000
28 -6.6470 1.00000
29 -6.6396 1.00000
30 -6.6373 1.00000
31 -6.6337 1.00000
32 -6.6332 1.00000
33 -6.1999 1.00000
34 -6.1970 1.00000
35 -6.1948 1.00000
36 -5.9173 1.00000
37 -5.9060 1.00000
38 -5.9003 1.00000
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51 -5.8032 1.00000
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58 -5.7240 1.00000
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60 -5.5789 1.00000
61 -5.5532 1.00000
62 -5.5339 1.00000
63 -5.5310 1.00000
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65 -5.5243 1.00000
66 -5.4556 1.00000
67 -5.4136 1.00000
68 -5.4056 1.00000
69 -5.4027 1.00000
70 -5.4023 1.00000
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72 -5.3914 1.00000
73 -5.0777 1.00000
74 -5.0603 1.00000
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76 -5.0563 1.00000
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78 -5.0513 1.00000
79 -4.9938 1.00000
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81 -4.9583 1.00000
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105 -4.3874 1.00000
106 -4.3837 1.00000
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128 -3.9418 1.00000
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215 -2.6387 1.00000
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220 -2.2673 1.00000
221 -2.2583 1.00000
222 -2.2563 1.00000
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224 -2.2504 1.00000
225 -2.2031 1.00000
226 -2.1980 1.00000
227 -2.1953 1.00000
228 -2.1936 1.00000
229 -2.1890 1.00000
230 -2.1861 1.00000
231 -2.1414 1.00000
232 -2.1378 1.00000
233 -2.1315 1.00000
234 -2.0803 1.00000
235 -2.0679 1.00000
236 -2.0406 1.00000
237 -1.9960 1.00000
238 -1.9922 1.00000
239 -1.9908 1.00000
240 -1.9845 1.00000
241 -1.9818 1.00000
242 -1.9762 1.00000
243 -1.9101 1.00000
244 -1.9026 1.00000
245 -1.8994 1.00000
246 -1.8943 1.00000
247 -1.8330 1.00000
248 -1.7822 1.00000
249 -1.6235 1.00000
250 -1.6135 1.00000
251 -1.6007 1.00000
252 -1.5988 1.00000
253 -1.5969 1.00000
254 -1.5906 1.00000
255 -1.5548 1.00000
256 -1.5435 1.00000
257 -1.5276 1.00000
258 -1.5218 1.00000
259 -1.5168 1.00000
260 -1.5126 1.00000
261 -1.5121 1.00000
262 -1.5072 1.00000
263 -1.4862 1.00000
264 -1.4839 1.00000
265 -1.4813 1.00000
266 -1.4783 1.00000
267 -1.4727 1.00000
268 -1.4662 1.00000
269 -1.3174 1.00000
270 -1.3100 1.00000
271 -1.3052 1.00000
272 -1.2995 1.00000
273 -1.2960 1.00000
274 -1.2931 1.00000
275 -1.2624 1.00000
276 -1.2432 1.00000
277 -1.2400 1.00000
278 -1.2375 1.00000
279 -1.2223 1.00000
280 -1.1983 1.00000
281 -1.1904 1.00000
282 -1.1880 1.00000
283 -1.1844 1.00000
284 -1.1809 1.00000
285 -1.1594 1.00000
286 -1.1514 1.00000
287 -1.0792 1.00000
288 -1.0533 1.00000
289 -1.0358 1.00000
290 -1.0291 1.00000
291 -1.0275 1.00000
292 -1.0176 1.00000
293 -1.0155 1.00000
294 -1.0076 1.00000
295 -0.9152 1.00000
296 -0.9137 1.00000
297 -0.9118 1.00000
298 -0.7379 1.00000
299 -0.7302 1.00000
300 -0.6931 1.00000
301 -0.5132 1.00000
302 -0.5106 1.00000
303 -0.5055 1.00000
304 -0.5033 1.00000
305 -0.5001 1.00000
306 -0.4987 1.00000
307 -0.4408 1.00000
308 -0.4370 1.00000
309 -0.3632 1.00000
310 -0.3185 1.00000
311 -0.3061 1.00000
312 -0.3029 1.00000
313 -0.2987 1.00000
314 -0.2661 1.00000
315 -0.2609 1.00000
316 -0.1904 1.00000
317 -0.1646 1.00000
318 -0.1568 1.00000
319 -0.1015 1.00059
320 -0.1006 1.00065
321 -0.0990 1.00076
322 0.0059 0.86699
323 0.0139 0.76640
324 0.0603 0.08274
325 0.0606 0.08069
326 0.0645 0.04801
327 0.0683 0.02305
328 0.0685 0.02151
329 0.0717 0.00464
330 0.0758 -0.01201
331 0.0774 -0.01697
332 0.0784 -0.01992
333 0.0859 -0.03290
334 0.0878 -0.03434
335 0.0957 -0.03466
336 0.1311 -0.00774
337 0.1315 -0.00755
338 0.1337 -0.00651
339 0.2512 -0.00000
340 0.2764 -0.00000
341 0.2915 -0.00000
342 0.2933 -0.00000
343 0.3017 -0.00000
344 0.3080 -0.00000
345 0.3111 -0.00000
346 0.3127 -0.00000
347 0.3275 -0.00000
348 0.3294 -0.00000
349 0.3328 -0.00000
350 0.3341 -0.00000
351 0.3372 -0.00000
352 0.3391 -0.00000
353 0.3754 -0.00000
354 0.4186 -0.00000
355 0.6155 -0.00000
356 0.6165 -0.00000
357 0.6172 -0.00000
358 0.6430 -0.00000
359 0.6436 -0.00000
360 0.6444 -0.00000
361 0.7149 -0.00000
362 0.9747 -0.00000
363 0.9891 -0.00000
364 1.0112 -0.00000
365 2.0969 0.00000
366 2.0984 0.00000
367 2.0987 0.00000
368 2.1006 0.00000
369 2.1010 0.00000
370 2.1028 0.00000
371 2.3536 0.00000
372 2.3816 0.00000
373 2.3983 0.00000
374 2.4023 0.00000
375 2.4177 0.00000
376 2.4203 0.00000
377 2.4458 0.00000
378 2.4673 0.00000
379 2.5501 0.00000
380 2.6241 0.00000
381 2.6359 0.00000
382 2.6373 0.00000
383 2.6376 0.00000
384 2.6634 0.00000
385 2.6851 0.00000
386 2.7643 0.00000
387 2.7729 0.00000
388 2.7778 0.00000
389 3.1078 0.00000
390 3.1148 0.00000
391 3.1229 0.00000
392 3.7112 0.00000
393 3.7340 0.00000
394 3.7462 0.00000
395 3.7556 0.00000
396 3.7812 0.00000
397 3.8167 0.00000
398 3.9427 0.00000
399 4.4848 0.00000
400 4.6032 0.00000
401 4.6458 0.00000
402 4.6699 0.00000
403 4.6958 0.00000
404 4.7318 0.00000
405 4.8306 0.00000
406 5.2058 0.00000
407 5.2636 0.00000
408 5.4833 0.00000
409 5.5501 0.00000
410 5.5884 0.00000
411 5.5988 0.00000
412 5.6162 0.00000
413 5.6443 0.00000
414 5.6688 0.00000
415 5.7063 0.00000
416 5.7511 0.00000
417 5.9518 0.00000
418 6.0173 0.00000
419 6.0561 0.00000
420 6.0677 0.00000
421 6.1136 0.00000
422 6.1348 0.00000
423 6.1678 0.00000
424 6.1870 0.00000
425 6.2024 0.00000
426 6.2431 0.00000
427 6.4682 0.00000
428 6.4998 0.00000
429 6.5764 0.00000
430 6.5922 0.00000
431 6.6341 0.00000
432 6.6388 0.00000
433 6.6743 0.00000
434 6.6852 0.00000
435 6.7189 0.00000
436 6.8110 0.00000
437 6.8503 0.00000
438 7.0834 0.00000
439 7.1185 0.00000
440 7.1401 0.00000
441 7.2083 0.00000
442 7.2383 0.00000
443 7.2577 0.00000
444 7.2847 0.00000
445 7.3491 0.00000
446 7.3926 0.00000
447 7.4142 0.00000
448 7.4418 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2347 1.00000
2 -21.9309 1.00000
3 -20.8717 1.00000
4 -20.6300 1.00000
5 -11.2653 1.00000
6 -9.3341 1.00000
7 -9.1455 1.00000
8 -8.6453 1.00000
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10 -8.0365 1.00000
11 -8.0342 1.00000
12 -7.9679 1.00000
13 -7.6554 1.00000
14 -7.5627 1.00000
15 -7.3293 1.00000
16 -7.2159 1.00000
17 -7.1457 1.00000
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27 -6.5742 1.00000
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29 -6.4713 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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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) -37.70198
E6 (eV) : -19.9343
E8 (eV) : -17.7677
% 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 388651.85478387878.20282************ -526.40818 -162.68968 81.63859
Hartree399021.85391398425.37475************ -323.56373 -139.53336 84.15432
E(xc) -2990.94498 -2991.59178 -3010.13114 -0.80074 -0.07723 -0.01595
Local ************************805609.39199 828.69186 297.83269 -169.62761
n-local 306.42670 305.65104 242.95498 -0.73106 -0.33930 -0.05120
augment 3336.09100 3336.03013 3452.32061 0.67345 -0.03116 -0.09814
Kinetic 9851.98701 9846.84032 10192.90180 21.47234 2.20646 3.94556
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67405 -39.61772 -26.66974 0.02394 0.02141 -0.01802
-------------------------------------------------------------------------------------
Total -64.64581 -64.85662 5.70343 -0.64211 -2.61015 -0.07246
in kB -33.49022 -33.59943 2.95470 -0.33265 -1.35221 -0.03754
external pressure = -21.38 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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0.241E+01 0.147E+02 -.783E+03 -.219E+01 -.146E+02 0.782E+03 -.975E-02 0.253E-01 0.371E+00 -.216E+00 -.689E-01 0.341E+00
-.444E+01 -.627E+01 -.785E+03 0.463E+01 0.566E+01 0.784E+03 -.486E-03 -.485E-02 0.403E+00 -.184E+00 0.618E+00 0.365E+00
0.290E+01 0.610E+01 -.786E+03 -.269E+01 -.607E+01 0.785E+03 0.105E-01 0.335E-01 0.391E+00 -.229E+00 -.610E-01 0.207E+00
0.664E+01 -.651E+01 -.777E+03 -.702E+01 0.635E+01 0.776E+03 -.167E-01 -.617E-01 0.412E+00 0.408E+00 0.223E+00 0.187E+00
-.167E+02 -.857E+01 -.744E+03 0.171E+02 0.820E+01 0.744E+03 0.919E-02 0.252E-01 0.326E+00 -.339E+00 0.345E+00 0.387E+00
-.879E+01 0.162E+02 -.742E+03 0.917E+01 -.159E+02 0.741E+03 -.726E-01 0.130E-01 0.355E+00 -.324E+00 -.281E+00 0.366E+00
-.885E+00 -.986E+01 -.716E+03 0.130E+01 0.943E+01 0.715E+03 -.277E-01 -.580E-02 0.261E+00 -.394E+00 0.439E+00 0.103E+00
-.108E+02 0.693E+01 -.770E+03 0.106E+02 -.646E+01 0.770E+03 -.161E-01 0.109E+00 0.438E+00 0.217E+00 -.585E+00 0.347E+00
-.629E+01 -.172E+02 -.754E+03 0.667E+01 0.167E+02 0.754E+03 0.201E-01 -.113E+00 0.491E+00 -.401E+00 0.543E+00 0.102E+00
-.170E+01 -.134E+01 -.790E+03 0.144E+01 0.182E+01 0.789E+03 0.868E-02 0.479E-02 0.359E+00 0.248E+00 -.472E+00 0.107E+00
0.425E+01 -.196E+02 -.769E+03 -.443E+01 0.195E+02 0.769E+03 0.133E-01 0.319E-01 0.306E+00 0.177E+00 0.125E+00 -.350E-01
-.358E+01 0.713E+01 -.786E+03 0.340E+01 -.665E+01 0.785E+03 -.115E-01 0.725E-02 0.376E+00 0.194E+00 -.479E+00 0.257E+00
0.162E+02 0.623E+02 -.241E+04 -.164E+02 -.630E+02 0.240E+04 0.420E+00 0.804E+00 0.239E+01 -.217E+00 -.130E+00 0.350E+00
0.258E+02 0.615E+02 -.261E+04 -.256E+02 -.616E+02 0.261E+04 0.186E-01 0.238E+00 0.920E+00 -.145E+00 -.132E+00 0.113E+00
0.698E+02 0.554E+02 -.251E+04 -.705E+02 -.560E+02 0.251E+04 0.528E+00 0.765E+00 0.226E+01 0.129E+00 -.222E+00 0.163E+00
-.135E+02 0.679E+02 -.259E+04 0.137E+02 -.678E+02 0.259E+04 -.376E-01 0.103E+00 0.823E+00 -.136E+00 -.205E+00 0.295E+00
0.236E+02 -.832E+02 -.246E+04 -.234E+02 0.839E+02 0.246E+04 -.293E+00 -.797E+00 0.193E+01 0.250E-01 0.158E+00 0.385E-03
0.105E+02 -.243E+02 -.263E+04 -.107E+02 0.243E+02 0.263E+04 0.590E-01 -.375E-01 0.832E+00 0.133E+00 0.726E-01 0.302E-01
0.508E+02 -.296E+02 -.257E+04 -.513E+02 0.297E+02 0.257E+04 0.344E+00 -.236E+00 0.113E+01 0.176E+00 0.157E+00 0.204E+00
0.801E+01 0.764E+01 -.264E+04 -.795E+01 -.787E+01 0.264E+04 0.102E-01 -.161E-01 0.921E+00 -.744E-01 0.248E+00 0.202E+00
0.130E+02 0.194E+02 -.264E+04 -.132E+02 -.193E+02 0.264E+04 0.487E-01 0.124E+00 0.921E+00 0.176E+00 -.267E+00 -.120E-01
0.642E+00 0.122E+02 -.262E+04 -.909E+00 -.120E+02 0.262E+04 0.785E-01 0.202E-01 0.945E+00 0.201E+00 -.215E+00 0.395E+00
-.258E+02 0.199E+02 -.263E+04 0.257E+02 -.196E+02 0.263E+04 0.204E-01 0.636E-01 0.882E+00 0.103E+00 -.360E+00 0.215E+00
-.808E+02 0.236E+02 -.251E+04 0.814E+02 -.236E+02 0.251E+04 -.393E+00 0.200E+00 0.796E+00 -.109E+00 -.168E+00 0.534E+00
-.121E+02 -.212E+02 -.264E+04 0.122E+02 0.209E+02 0.264E+04 -.341E-01 -.437E-01 0.887E+00 -.923E-01 0.324E+00 0.509E-01
-.451E+02 -.871E+02 -.247E+04 0.457E+02 0.873E+02 0.247E+04 -.365E+00 -.367E+00 0.214E+00 -.196E+00 0.333E+00 0.207E+00
-.613E+01 -.502E+02 -.262E+04 0.613E+01 0.502E+02 0.262E+04 -.355E-01 -.867E-01 0.860E+00 0.321E-01 0.122E+00 -.110E+00
-.343E+02 -.295E+02 -.262E+04 0.343E+02 0.293E+02 0.262E+04 -.246E-01 -.325E-01 0.880E+00 -.168E-01 0.313E+00 0.471E+00
-.546E+02 0.692E+02 -.285E+03 0.590E+02 -.754E+02 0.286E+03 -.438E+01 0.660E+01 -.942E+00 0.350E-01 -.631E-01 0.427E-01
-.520E+02 -.655E+02 -.271E+03 0.563E+02 0.710E+02 0.267E+03 -.393E+01 -.525E+01 0.407E+01 0.316E-01 0.272E-01 -.606E-02
-.392E+02 0.264E+02 -.312E+03 0.468E+02 -.294E+02 0.314E+03 -.744E+01 0.299E+01 -.211E+01 0.476E-01 -.254E-01 0.372E-01
0.171E+02 -.946E+02 -.324E+03 -.173E+02 0.103E+03 0.326E+03 -.239E-01 -.809E+01 -.193E+01 0.158E-01 0.555E-01 0.318E-01
-.171E+02 -.613E+02 -.175E+04 -.197E+02 0.679E+02 0.176E+04 0.361E+02 -.667E+01 -.176E+02 0.713E-01 -.218E+00 0.134E+00
0.171E+03 0.241E+01 -.182E+04 -.206E+03 -.271E+02 0.181E+04 0.346E+02 0.248E+02 0.157E+02 0.196E+00 -.118E+00 0.184E+00
-.247E+03 0.187E+03 -.154E+04 0.280E+03 -.210E+03 0.152E+04 -.340E+02 0.224E+02 0.250E+02 -.383E-02 -.419E-01 -.274E-02
0.229E+03 -.103E+03 -.158E+04 -.273E+03 0.126E+03 0.157E+04 0.434E+02 -.220E+02 0.141E+02 -.685E-02 -.315E-01 0.294E-01
-.739E+02 0.203E+02 -.171E+04 0.753E+02 -.190E+02 0.172E+04 -.217E+00 -.168E+01 -.818E+01 0.342E-01 -.732E-01 -.142E-01
-----------------------------------------------------------------------------------------------
-.648E+02 -.132E+02 -.391E+02 -.114E-12 0.284E-13 -.500E-11 0.644E+02 0.137E+02 0.286E+02 0.416E+00 -.482E+00 0.105E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00275 6.36648 0.01893 0.002172 -0.002133 -0.008498
9.61911 8.76649 0.01505 -0.000430 -0.000918 -0.005388
8.23295 6.36691 0.01708 -0.001184 0.000048 -0.015966
6.84486 8.76731 0.02346 0.000298 -0.001715 -0.005964
12.38809 3.96462 0.02004 0.005309 -0.002872 -0.011993
11.00451 1.56241 0.02944 0.001887 -0.004249 -0.002062
9.61864 3.96434 0.02064 0.001320 -0.003270 -0.021446
2.69000 1.56596 0.02265 0.000159 -0.000966 -0.000239
15.16032 8.76650 0.02813 0.003266 -0.001818 -0.008436
13.77226 6.36762 0.01555 0.002711 -0.002416 -0.002702
12.38793 8.76552 0.02164 0.002215 -0.003270 -0.002839
5.45902 6.36668 0.01406 0.001315 0.000671 -0.005350
8.23137 1.56202 0.02563 0.002571 -0.003454 -0.011424
6.84707 3.96342 0.01793 -0.001713 -0.001405 -0.021774
5.46037 1.56337 0.02657 0.000271 -0.002900 -0.006769
4.07381 3.96385 0.01699 0.000072 0.000509 -0.006250
12.38880 7.16157 2.31736 0.002552 -0.002004 -0.009443
11.00556 4.75857 2.31454 0.002933 0.000203 -0.022276
9.61988 7.16465 2.31231 0.004143 -0.003029 -0.020511
13.77542 4.76102 2.30848 0.004334 -0.001579 -0.004985
11.00481 9.56121 2.32247 0.003666 0.004357 -0.009178
4.08077 2.36407 2.32344 0.004670 0.005504 0.003027
8.23606 9.56707 2.31292 -0.002019 0.004993 -0.008674
12.39545 2.36007 2.32257 0.001212 0.005926 -0.002848
8.23336 4.76057 2.30767 -0.003213 -0.003472 -0.021975
6.84486 7.16233 2.30919 0.002906 -0.004514 -0.015959
5.46027 4.75992 2.30563 0.005656 0.000236 -0.016185
15.16044 7.15998 2.31371 -0.000646 0.000164 -0.009442
9.61977 2.35694 2.31944 -0.004032 0.006584 -0.008520
13.77410 9.56134 2.32502 0.001743 0.000021 -0.006187
6.84697 2.36040 2.32107 0.003595 0.007925 -0.013279
16.54821 9.55791 2.33066 -0.000717 0.007106 -0.011507
5.46408 3.15603 4.57746 0.029963 0.012899 0.029789
4.07061 5.55506 4.55313 -0.004130 0.003942 -0.001230
2.68926 3.15510 4.57883 0.002406 0.002491 -0.000095
12.38602 5.55248 4.56861 0.005547 0.001161 -0.008457
6.84646 0.75730 4.58633 0.001674 0.000551 -0.005309
11.00351 7.95933 4.57959 0.004342 0.005476 -0.011840
4.07492 0.76066 4.58263 0.001626 0.003992 -0.010231
13.77537 7.96351 4.57513 0.004209 0.003371 -0.005737
9.62491 5.55541 4.56004 0.005873 0.002933 -0.036519
8.24015 3.15282 4.56641 -0.018055 -0.002437 -0.025834
6.84932 5.55806 4.54845 -0.005482 0.003254 -0.040690
11.00972 3.14655 4.57418 0.013006 -0.002781 -0.031911
8.23212 7.97653 4.55649 -0.000864 0.020737 -0.046552
1.30327 0.75811 4.58520 -0.000444 0.008484 -0.010001
5.46071 7.95777 4.58027 0.003130 0.012310 -0.030788
9.61994 0.75485 4.58804 -0.001108 0.009228 -0.009618
6.84581 3.94733 6.83679 -0.034109 -0.004633 -0.028837
5.45660 1.54554 6.88737 -0.003726 -0.010340 -0.009623
4.05493 3.95123 6.85199 -0.012152 0.002421 -0.006390
8.23329 1.55038 6.88480 0.004169 -0.010326 -0.021623
5.45959 6.36153 6.83027 -0.018938 0.044462 -0.052018
15.15659 8.75666 6.88987 0.002152 0.006946 -0.009965
13.75780 6.36323 6.84336 0.001386 0.003655 0.005995
12.38676 8.75751 6.88635 0.002605 0.009082 -0.008953
2.68250 1.54873 6.88683 0.010154 0.007711 -0.014964
12.38217 3.95282 6.87743 0.013924 0.007206 -0.008164
11.00165 1.55071 6.89083 0.007514 0.000604 -0.019155
9.63424 3.94987 6.85139 0.067696 -0.005319 -0.101166
9.61875 8.76108 6.87973 0.006416 0.011786 -0.018105
8.25078 6.38415 6.80709 0.056909 0.133273 -0.193297
6.84857 8.76037 6.88228 -0.004960 0.011000 -0.015184
11.00453 6.35767 6.87662 0.001707 0.001804 -0.016649
8.21610 3.96014 9.34915 0.014694 0.359453 -0.187699
8.16186 5.41055 8.71497 0.341606 0.264201 -0.275962
5.55877 4.86318 9.53666 0.210622 -0.029440 0.020466
4.70138 6.13787 9.51379 -0.146162 0.147746 0.024208
7.65364 4.76386 9.24908 -0.604944 -0.296731 -0.374840
4.67428 5.19354 9.28236 -0.107917 -0.030608 0.110473
8.65565 3.46518 11.03083 -0.325316 -0.302309 0.514057
6.47274 4.72364 11.44392 -0.795745 0.027150 -0.077004
7.69183 4.13087 11.90291 1.223700 -0.432666 1.324462
-----------------------------------------------------------------------------------
total drift: -0.003314 0.021245 0.028386
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5572319038 eV
energy without entropy= -454.5560172972 energy(sigma->0) = -454.55682703
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.792
2 0.375 0.213 7.203 7.792
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.200 7.789
5 0.375 0.214 7.205 7.794
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.208 7.797
8 0.376 0.214 7.201 7.791
9 0.376 0.214 7.202 7.791
10 0.375 0.213 7.202 7.790
11 0.375 0.214 7.203 7.792
12 0.374 0.213 7.200 7.788
13 0.375 0.214 7.205 7.795
14 0.375 0.214 7.204 7.793
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.201 7.790
17 0.365 0.273 7.204 7.842
18 0.366 0.274 7.209 7.848
19 0.366 0.273 7.205 7.844
20 0.366 0.274 7.202 7.841
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.194 7.833
23 0.365 0.273 7.190 7.829
24 0.366 0.274 7.197 7.837
25 0.366 0.274 7.206 7.846
26 0.365 0.273 7.191 7.829
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.192 7.830
29 0.365 0.273 7.203 7.842
30 0.365 0.273 7.199 7.837
31 0.366 0.273 7.200 7.839
32 0.366 0.273 7.195 7.834
33 0.366 0.276 7.192 7.835
34 0.366 0.274 7.197 7.838
35 0.366 0.275 7.191 7.832
36 0.366 0.273 7.204 7.843
37 0.365 0.272 7.194 7.830
38 0.365 0.272 7.202 7.838
39 0.365 0.273 7.187 7.824
40 0.365 0.273 7.193 7.831
41 0.367 0.274 7.206 7.847
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.196 7.838
44 0.366 0.274 7.201 7.842
45 0.366 0.273 7.195 7.834
46 0.365 0.274 7.192 7.831
47 0.366 0.274 7.183 7.823
48 0.365 0.273 7.198 7.835
49 0.364 0.218 7.213 7.794
50 0.374 0.213 7.205 7.792
51 0.365 0.212 7.212 7.789
52 0.375 0.214 7.205 7.795
53 0.368 0.216 7.215 7.799
54 0.375 0.214 7.204 7.793
55 0.376 0.215 7.211 7.803
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.202 7.791
58 0.376 0.215 7.206 7.796
59 0.375 0.215 7.202 7.792
60 0.377 0.217 7.219 7.813
61 0.376 0.217 7.199 7.791
62 0.384 0.226 7.227 7.838
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.205 7.796
65 1.158 0.670 0.363 2.191
66 1.188 0.705 0.361 2.253
67 1.164 0.655 0.356 2.175
68 1.183 0.637 0.356 2.176
69 0.149 0.643 0.000 0.792
70 0.148 0.641 0.000 0.789
71 0.155 0.621 0.000 0.777
72 0.155 0.624 0.000 0.779
73 0.522 0.698 0.114 1.333
--------------------------------------------------
tot 29.51 21.52 462.44 513.47
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.001 0.001
2 0.000 -0.000 0.001 0.001
3 0.000 -0.000 0.001 0.001
4 -0.000 -0.000 0.001 0.001
5 -0.000 -0.000 0.001 0.001
6 -0.000 -0.000 0.001 0.001
7 0.000 -0.000 0.001 0.001
8 -0.000 -0.000 0.001 0.001
9 -0.000 -0.000 0.001 0.001
10 -0.000 -0.000 0.001 0.001
11 -0.000 -0.000 0.001 0.001
12 -0.000 -0.000 0.001 0.001
13 0.000 -0.000 0.001 0.001
14 0.000 -0.000 0.001 0.001
15 -0.000 -0.000 0.001 0.001
16 -0.000 -0.000 0.001 0.001
17 0.000 -0.000 0.001 0.001
18 -0.000 -0.000 0.001 0.001
19 0.000 -0.000 0.001 0.001
20 0.000 -0.000 0.002 0.002
21 -0.000 -0.000 0.001 0.001
22 -0.000 -0.000 0.001 0.001
23 -0.000 -0.000 0.001 0.001
24 -0.000 -0.000 0.001 0.001
25 0.000 -0.000 0.001 0.001
26 -0.000 -0.000 0.001 0.001
27 -0.000 -0.000 0.001 0.001
28 -0.000 -0.000 0.001 0.001
29 -0.000 -0.000 0.001 0.001
30 -0.000 -0.000 0.001 0.001
31 -0.000 -0.000 0.001 0.001
32 -0.000 -0.000 0.001 0.001
33 0.000 -0.000 0.001 0.001
34 -0.000 -0.000 0.001 0.001
35 -0.000 -0.000 0.001 0.001
36 0.000 -0.000 0.001 0.001
37 -0.000 -0.000 0.001 0.001
38 0.000 -0.000 0.001 0.001
39 -0.000 -0.000 0.001 0.001
40 -0.000 -0.000 0.001 0.001
41 0.000 -0.000 0.001 0.001
42 -0.000 -0.000 0.001 0.001
43 0.000 -0.000 0.001 0.001
44 0.000 -0.000 0.001 0.001
45 -0.000 -0.000 0.001 0.001
46 0.000 -0.000 0.001 0.001
47 -0.000 -0.000 0.001 0.001
48 0.000 -0.000 0.001 0.001
49 -0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.001 0.001
51 0.000 -0.000 0.001 0.001
52 0.000 -0.000 0.001 0.001
53 -0.000 -0.000 0.001 0.001
54 0.000 -0.000 0.001 0.001
55 -0.000 -0.000 0.001 0.001
56 -0.000 -0.000 0.001 0.001
57 -0.000 -0.000 0.001 0.001
58 -0.000 -0.000 0.001 0.001
59 -0.000 -0.000 0.001 0.001
60 -0.000 -0.000 0.001 0.001
61 -0.000 -0.000 0.001 0.001
62 -0.000 -0.000 0.001 0.001
63 -0.000 -0.000 0.001 0.001
64 0.000 -0.000 0.001 0.001
65 0.000 -0.000 -0.000 0.000
66 0.000 -0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 0.000 0.000 0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 -0.00 0.06 0.06
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): 15678.335
User time (sec): 12413.473
System time (sec): 3264.862
Elapsed time (sec): 15684.003
Maximum memory used (kb): 216812.
Average memory used (kb): N/A
Minor page faults: 565760
Major page faults: 8
Voluntary context switches: 6373