iterations/neb0_image03_iter6_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 2024.09.17 00:26:30
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- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 14 2.77 4 2.77 12 2.77 19 2.78 25 2.78
26 2.78
4 0.161 0.913 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78
26 2.78
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.911 0.163 0.001- 8 2.77 5 2.77 9 2.77 13 2.77 4 2.77 7 2.77 29 2.78 32 2.78
24 2.78
7 0.661 0.413 0.001- 5 2.77 6 2.77 14 2.77 3 2.77 1 2.77 13 2.77 18 2.78 29 2.78
25 2.78
8 0.161 0.163 0.001- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 30 2.78 32 2.78
28 2.78
10 0.911 0.663 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.661 0.913 0.001- 1 2.77 15 2.77 2 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78
17 2.78
12 0.161 0.663 0.001- 16 2.77 10 2.77 9 2.77 3 2.77 14 2.77 4 2.77 26 2.78 28 2.78
27 2.78
13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.78 30 2.78
31 2.78
14 0.411 0.413 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 12 2.77 16 2.77 25 2.78 31 2.78
27 2.78
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 21 2.78 31 2.78
22 2.78
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 12 2.77 10 2.77 14 2.77 22 2.78 20 2.78
27 2.78
17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 30 2.77 28 2.77 20 2.77
21 2.77 1 2.78 10 2.78 11 2.78
18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 24 2.77 17 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.78 7 2.78 1 2.78
19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 17 2.77 18 2.77 25 2.77
26 2.77 3 2.78 1 2.78 2 2.78
20 0.995 0.496 0.080- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 35 2.78
34 2.78 16 2.78 10 2.78 5 2.78
21 0.495 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 11 2.78 15 2.78 2 2.78
22 0.245 0.247 0.080- 39 2.77 35 2.77 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77 23 2.77
33 2.77 16 2.78 15 2.78 8 2.78
23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.77 2 2.78 8 2.78 4 2.78
24 0.995 0.247 0.080- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
35 2.77 5 2.78 8 2.78 6 2.78
25 0.495 0.497 0.080- 41 2.76 42 2.77 26 2.77 31 2.77 27 2.77 19 2.77 29 2.77 18 2.77
43 2.77 14 2.78 3 2.78 7 2.78
26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77
43 2.78 12 2.78 3 2.78 4 2.78
27 0.245 0.496 0.080- 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 43 2.77 34 2.77
33 2.78 16 2.78 12 2.78 14 2.78
28 0.995 0.746 0.080- 40 2.76 47 2.77 20 2.77 27 2.77 26 2.77 32 2.77 17 2.77 30 2.77
12 2.78 10 2.78 9 2.78 34 2.78
29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.77 32 2.77
24 2.77 13 2.78 6 2.78 7 2.78
30 0.745 0.996 0.080- 37 2.76 48 2.76 40 2.77 32 2.77 29 2.77 17 2.77 21 2.77 31 2.77
28 2.77 9 2.78 11 2.78 13 2.78
31 0.495 0.247 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77
33 2.77 15 2.78 14 2.78 13 2.78
32 0.995 0.996 0.080- 46 2.76 48 2.76 26 2.77 30 2.77 28 2.77 23 2.77 29 2.77 24 2.77
47 2.77 9 2.78 4 2.78 6 2.78
33 0.328 0.329 0.158- 35 2.76 34 2.77 43 2.77 22 2.77 42 2.77 37 2.77 31 2.77 39 2.78
27 2.78 49 2.80 50 2.80 51 2.81
34 0.079 0.579 0.158- 33 2.77 35 2.77 43 2.77 47 2.77 27 2.77 40 2.78 36 2.78 20 2.78
28 2.78 55 2.79 53 2.80 51 2.82
35 0.079 0.329 0.158- 33 2.76 34 2.77 22 2.77 36 2.77 39 2.77 24 2.77 20 2.78 44 2.78
46 2.78 51 2.80 58 2.80 57 2.81
36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 44 2.77 35 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.579 0.079 0.157- 30 2.76 21 2.76 31 2.77 48 2.77 42 2.77 40 2.77 33 2.77 38 2.78
39 2.78 50 2.79 52 2.81 56 2.81
38 0.579 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.828 0.829 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 38 2.77 48 2.77 36 2.78
34 2.78 55 2.80 54 2.80 56 2.81
41 0.579 0.579 0.157- 25 2.76 18 2.76 42 2.77 36 2.77 19 2.77 44 2.77 43 2.77 38 2.77
45 2.77 62 2.80 64 2.80 60 2.82
42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 48 2.77 37 2.77 44 2.77 43 2.77
33 2.77 49 2.79 60 2.82 52 2.82
43 0.328 0.579 0.158- 34 2.77 47 2.77 45 2.77 33 2.77 27 2.77 41 2.77 25 2.77 42 2.77
26 2.78 53 2.80 49 2.80 62 2.81
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.77 43 2.77 39 2.77 47 2.77 38 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.81
46 0.078 0.079 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.078 0.829 0.157- 28 2.77 26 2.77 43 2.77 34 2.77 40 2.77 45 2.77 32 2.77 46 2.77
48 2.77 53 2.80 54 2.80 63 2.80
48 0.828 0.079 0.157- 32 2.76 30 2.76 44 2.77 46 2.77 29 2.77 37 2.77 42 2.77 40 2.77
47 2.77 54 2.80 59 2.80 52 2.81
49 0.415 0.411 0.236- 52 2.76 60 2.76 62 2.78 50 2.79 42 2.79 33 2.80 51 2.80 43 2.80
53 2.81
50 0.413 0.160 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80
33 2.80
51 0.162 0.410 0.237- 57 2.77 58 2.77 50 2.78 55 2.80 35 2.80 49 2.80 53 2.80 33 2.81
34 2.82
52 0.663 0.161 0.237- 54 2.75 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.663 0.237- 68 2.64 63 2.76 54 2.77 62 2.79 55 2.79 34 2.80 47 2.80 43 2.80
51 2.80 49 2.81
54 0.911 0.913 0.236- 52 2.75 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 40 2.80 48 2.80
47 2.80
55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 53 2.79 34 2.79 51 2.80
40 2.80
56 0.662 0.912 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.46 64 2.75 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80
43 2.81 45 2.81
63 0.162 0.912 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.662 0.662 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.562 0.344 0.321- 66 2.08
66 0.436 0.558 0.313- 69 0.87 65 2.08 62 2.46
67 0.253 0.493 0.325- 70 0.98 68 1.48
68 0.118 0.625 0.324- 70 1.00 67 1.48 53 2.64
69 0.429 0.514 0.337- 66 0.87
70 0.157 0.526 0.314- 67 0.98 68 1.00
71 0.607 0.390 0.377-
72 0.299 0.528 0.386-
73 0.462 0.451 0.390-
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)
0.661477230 0.663179580 0.001482890
0.411485450 0.913165660 0.001475090
0.411491960 0.663171100 0.001488030
0.161483670 0.913182510 0.001473740
0.911482200 0.413157110 0.001484360
0.911483760 0.163169460 0.001477230
0.661492200 0.413168800 0.001474900
0.161471350 0.163167590 0.001478400
0.911476600 0.913184980 0.001485990
0.911472680 0.663177470 0.001481730
0.661475830 0.913167910 0.001481900
0.161481130 0.663171820 0.001483720
0.661499120 0.163157610 0.001477860
0.411496970 0.413165820 0.001487410
0.411491370 0.163164080 0.001486010
0.161482900 0.413165670 0.001481700
0.744833370 0.746467300 0.079594740
0.744829540 0.496483430 0.079588320
0.494824000 0.746490280 0.079610130
0.994891460 0.496497460 0.079626590
0.494812930 0.996480400 0.079597600
0.244816360 0.246542740 0.079617870
0.244843200 0.996485690 0.079579730
0.994865330 0.246551760 0.079620380
0.494775710 0.496504700 0.079608150
0.244819440 0.746453080 0.079611950
0.244778050 0.496496140 0.079643490
0.994884770 0.746387570 0.079618340
0.744810600 0.246496470 0.079589590
0.744829740 0.996480300 0.079595640
0.494744320 0.246527740 0.079614150
0.994857010 0.996410840 0.079607720
0.328220530 0.329444980 0.157676220
0.078853800 0.579020670 0.157793920
0.078825160 0.329472450 0.157588920
0.828435440 0.578944890 0.157158640
0.578662830 0.079334860 0.157157400
0.578526800 0.829047370 0.157213690
0.328454520 0.079018910 0.157172270
0.828434590 0.829294420 0.157109610
0.578547500 0.578853000 0.157256770
0.578610770 0.329203970 0.157130480
0.328245470 0.579370090 0.157618350
0.828629720 0.328913520 0.157172210
0.328375580 0.829155650 0.157200900
0.078170600 0.079267290 0.157077070
0.078485500 0.828914370 0.157382630
0.828469390 0.079388950 0.157215490
0.414635570 0.410517630 0.236366110
0.413273770 0.159960970 0.236304190
0.161952380 0.410425540 0.237183830
0.662636550 0.161228890 0.236764160
0.161507570 0.663437770 0.236733610
0.911085330 0.912739800 0.236354390
0.909908560 0.662707750 0.236108760
0.661942000 0.911672940 0.236497450
0.162350350 0.160398140 0.236336780
0.911183890 0.411554420 0.236413770
0.912299920 0.161587990 0.236600290
0.662950100 0.411461380 0.236864580
0.412457100 0.911254410 0.236528720
0.413413000 0.662063370 0.236797960
0.162494850 0.912236910 0.236426780
0.662038920 0.661685440 0.236620290
0.562062260 0.343983560 0.320501820
0.435745560 0.558072740 0.313230240
0.253085960 0.492767600 0.324574860
0.118493670 0.625071770 0.323533680
0.428949480 0.514457470 0.337238520
0.157347300 0.526322310 0.313856500
0.606656080 0.390147640 0.377093410
0.298583670 0.528159200 0.386341760
0.462201900 0.451285340 0.390159010
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)
0.66147723 0.66317958 0.00148289
0.41148545 0.91316566 0.00147509
0.41149196 0.66317110 0.00148803
0.16148367 0.91318251 0.00147374
0.91148220 0.41315711 0.00148436
0.91148376 0.16316946 0.00147723
0.66149220 0.41316880 0.00147490
0.16147135 0.16316759 0.00147840
0.91147660 0.91318498 0.00148599
0.91147268 0.66317747 0.00148173
0.66147583 0.91316791 0.00148190
0.16148113 0.66317182 0.00148372
0.66149912 0.16315761 0.00147786
0.41149697 0.41316582 0.00148741
0.41149137 0.16316408 0.00148601
0.16148290 0.41316567 0.00148170
0.74483337 0.74646730 0.07959474
0.74482954 0.49648343 0.07958832
0.49482400 0.74649028 0.07961013
0.99489146 0.49649746 0.07962659
0.49481293 0.99648040 0.07959760
0.24481636 0.24654274 0.07961787
0.24484320 0.99648569 0.07957973
0.99486533 0.24655176 0.07962038
0.49477571 0.49650470 0.07960815
0.24481944 0.74645308 0.07961195
0.24477805 0.49649614 0.07964349
0.99488477 0.74638757 0.07961834
0.74481060 0.24649647 0.07958959
0.74482974 0.99648030 0.07959564
0.49474432 0.24652774 0.07961415
0.99485701 0.99641084 0.07960772
0.32822053 0.32944498 0.15767622
0.07885380 0.57902067 0.15779392
0.07882516 0.32947245 0.15758892
0.82843544 0.57894489 0.15715864
0.57866283 0.07933486 0.15715740
0.57852680 0.82904737 0.15721369
0.32845452 0.07901891 0.15717227
0.82843459 0.82929442 0.15710961
0.57854750 0.57885300 0.15725677
0.57861077 0.32920397 0.15713048
0.32824547 0.57937009 0.15761835
0.82862972 0.32891352 0.15717221
0.32837558 0.82915565 0.15720090
0.07817060 0.07926729 0.15707707
0.07848550 0.82891437 0.15738263
0.82846939 0.07938895 0.15721549
0.41463557 0.41051763 0.23636611
0.41327377 0.15996097 0.23630419
0.16195238 0.41042554 0.23718383
0.66263655 0.16122889 0.23676416
0.16150757 0.66343777 0.23673361
0.91108533 0.91273980 0.23635439
0.90990856 0.66270775 0.23610876
0.66194200 0.91167294 0.23649745
0.16235035 0.16039814 0.23633678
0.91118389 0.41155442 0.23641377
0.91229992 0.16158799 0.23660029
0.66295010 0.41146138 0.23686458
0.41245710 0.91125441 0.23652872
0.41341300 0.66206337 0.23679796
0.16249485 0.91223691 0.23642678
0.66203892 0.66168544 0.23662029
0.56206226 0.34398356 0.32050182
0.43574556 0.55807274 0.31323024
0.25308596 0.49276760 0.32457486
0.11849367 0.62507177 0.32353368
0.42894948 0.51445747 0.33723852
0.15734730 0.52632231 0.31385650
0.60665608 0.39014764 0.37709341
0.29858367 0.52815920 0.38634176
0.46220190 0.45128534 0.39015901
position of ions in cartesian coordinates (Angst):
11.01003364 6.36754290 0.04308153
9.62418515 8.76779336 0.04285492
8.23842517 6.36746148 0.04323086
6.85253405 8.76795515 0.04281570
12.39582664 3.96694305 0.04312424
11.01005009 1.56667752 0.04291709
9.62427754 3.96705529 0.04284940
2.69472782 1.56665956 0.04295109
15.16764367 8.76797886 0.04317159
13.78169627 6.36752264 0.04304783
12.39581573 8.76781496 0.04305277
5.46658431 6.36746840 0.04310564
8.23842992 1.56656374 0.04293540
6.85258913 3.96702668 0.04321285
5.46665509 1.56662586 0.04317217
4.08070754 3.96702524 0.04304696
12.39589600 7.16723298 2.31241917
11.01008064 4.76700375 2.31223265
9.62419473 7.16745363 2.31286628
13.78256969 4.76713845 2.31334448
11.00987954 9.56774287 2.31250226
4.08095144 2.36718910 2.31309115
8.23851969 9.56779366 2.31198309
12.39671869 2.36727571 2.31316407
8.23787697 4.76720797 2.31280876
6.85221319 7.16709645 2.31291916
5.46613069 4.76712578 2.31383547
15.16774866 7.16646745 2.31310480
9.62408063 2.36674484 2.31226955
13.78179013 9.56774191 2.31244531
6.85179436 2.36704508 2.31298307
16.55343219 9.56707499 2.31279627
5.46520942 3.16317798 4.58087448
4.08401582 5.55948806 4.58429395
2.70034040 3.16344173 4.57833820
12.39413174 5.55876046 4.56583753
6.85536517 0.76173655 4.56580151
11.00985027 7.96012853 4.56743687
4.07957944 0.75870294 4.56623351
13.78192222 7.96250059 4.56441309
9.62313997 5.55787817 4.56868844
8.23992472 3.16086391 4.56501941
6.85093309 5.56284303 4.57919321
11.01024949 3.15807515 4.56623177
8.23704918 7.96116819 4.56706529
1.30608375 0.76108777 4.56346773
5.46520555 7.95885153 4.57234498
9.62524514 0.76225590 4.56748916
6.87270637 3.94159998 6.86700557
5.46866010 1.53587108 6.86520664
4.07072284 3.94071578 6.89076231
8.24034873 1.54804506 6.87856988
5.46835173 6.37002192 6.87768233
15.16083787 8.76370445 6.86666507
13.76175116 6.36301261 6.85952893
12.39269682 8.75346095 6.87082131
2.68912089 1.54006859 6.86615346
12.38363488 3.95155476 6.86839021
11.01033197 1.55149297 6.87380906
9.63097613 3.95066143 6.88148732
9.62436281 8.74944242 6.87172978
8.25358290 6.35682557 6.87955185
6.85850301 8.75887593 6.86876818
11.00797835 6.35319686 6.87439011
8.13838296 3.30277069 9.31135086
7.92471496 5.35835575 9.10009393
5.53757068 4.73132607 9.42968250
4.77878099 6.00164938 9.39943371
7.60758847 4.93958215 9.79759236
4.66213465 5.05350284 9.11828829
8.88869838 3.74601678 10.95547304
6.23819074 5.07113980 11.22415991
7.62606320 4.33303264 11.33506023
--------------------------------------------------------------------------------------------------------
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 4640 (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) : 0.4239436E+04 (-0.2538788E+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 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14406.568020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010891 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318344
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404992.18495451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70166284
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00242642
eigenvalues EBANDS = 2478.76336150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.43562465 eV
energy without entropy = 4239.43805108 energy(sigma->0) = 4239.43643346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4335669E+04 (-0.3927667E+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 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14406.568020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010891 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318344
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404992.18495451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70166284
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00056597
eigenvalues EBANDS = -1856.90900213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.23374658 eV
energy without entropy = -96.23431255 energy(sigma->0) = -96.23393523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3262146E+03 (-0.3038806E+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 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14406.568020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010891 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318344
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404992.18495451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70166284
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02469730
eigenvalues EBANDS = -2183.14769125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.44830437 eV
energy without entropy = -422.47300167 energy(sigma->0) = -422.45653680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.8788342E+01 (-0.8681576E+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 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14406.568020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010891 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318344
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404992.18495451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70166284
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02465408
eigenvalues EBANDS = -2191.93599014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.23664648 eV
energy without entropy = -431.26130056 energy(sigma->0) = -431.24486451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2982217E+00 (-0.2975190E+00)
number of electron 674.0000007 magnetization 69.9255653
augmentation part 188.0344783 magnetization 52.9536974
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14406.568020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10151E+02 rms(broyden)= 0.10151E+02
rms(prec ) = 0.10239E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318344
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404992.18495451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70166284
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02450757
eigenvalues EBANDS = -2192.23406533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.53486818 eV
energy without entropy = -431.55937575 energy(sigma->0) = -431.54303737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9676
total energy-change (2. order) : 0.1878333E+02 (-0.1047799E+02)
number of electron 674.0000008 magnetization 68.2749138
augmentation part 201.2084993 magnetization 52.8555264
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.738339 electrons x Angstroem
Tr[quadrupol] -14389.741222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.088405 eV
added-field ion interaction 9.362327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88943E+01 rms(broyden)= 0.88930E+01
rms(prec ) = 0.10356E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
0.6664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.92621410
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404054.53436526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.81432703
PAW double counting = 52142.91624949 -50435.77291629
entropy T*S EENTRO = -0.00000235
eigenvalues EBANDS = -3033.74391436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75153353 eV
energy without entropy = -412.75153118 energy(sigma->0) = -412.75153275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11742
total energy-change (2. order) :-0.5258152E+03 (-0.5160102E+02)
number of electron 674.0000007 magnetization 67.0455752
augmentation part 180.7321639 magnetization 52.3514310
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -7.988280 electrons x Angstroem
Tr[quadrupol] -14405.276527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.866874 eV
added-field ion interaction -233.696145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16936E+02 rms(broyden)= 0.16936E+02
rms(prec ) = 0.23087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4175
0.7609 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1118.08927279
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404883.89534420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43255468
PAW double counting = 54479.14786940 -52788.78891262
entropy T*S EENTRO = -0.01519724
eigenvalues EBANDS = -2460.17983566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.56671873 eV
energy without entropy = -938.55152149 energy(sigma->0) = -938.56165299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10063
total energy-change (2. order) : 0.4364076E+03 (-0.8941720E+01)
number of electron 674.0000008 magnetization 63.4707052
augmentation part 192.6176850 magnetization 51.0744556
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.647895 electrons x Angstroem
Tr[quadrupol] -14412.545388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079445 eV
added-field ion interaction -43.292241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98913E+01 rms(broyden)= 0.98911E+01
rms(prec ) = 0.11282E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5235
1.1716 0.2410 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.28060638
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404920.86549544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.46834465
PAW double counting = 56081.81308426 -54410.92360188
entropy T*S EENTRO = -0.00664399
eigenvalues EBANDS = -2158.56832803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -502.15915994 eV
energy without entropy = -502.15251594 energy(sigma->0) = -502.15694527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.8779888E+02 (-0.8692171E+01)
number of electron 674.0000008 magnetization 60.0108562
augmentation part 195.1244746 magnetization 44.0414057
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -4.304538 electrons x Angstroem
Tr[quadrupol] -14395.632710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.542078 eV
added-field ion interaction -151.615089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11390E+02 rms(broyden)= 0.11390E+02
rms(prec ) = 0.15948E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7023
1.9102 0.5128 0.2809 0.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.49512556
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404350.66548157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82331543
PAW double counting = 60131.10081229 -58497.88356770
entropy T*S EENTRO = -0.00719249
eigenvalues EBANDS = -2678.46392739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -589.95804175 eV
energy without entropy = -589.95084926 energy(sigma->0) = -589.95564426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) : 0.1933803E+03 (-0.4598196E+01)
number of electron 674.0000008 magnetization 58.2610089
augmentation part 197.7290158 magnetization 44.7189366
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -4.154876 electrons x Angstroem
Tr[quadrupol] -14436.675737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.505039 eV
added-field ion interaction -183.533578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54284E+01 rms(broyden)= 0.54283E+01
rms(prec ) = 0.76364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
1.7854 0.6390 0.6390 0.2510 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1169.61367620
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -405189.34150244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.45037777
PAW double counting = 63551.46429215 -61933.99018454
entropy T*S EENTRO = 0.00264920
eigenvalues EBANDS = -1606.41991957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.57773712 eV
energy without entropy = -396.58038631 energy(sigma->0) = -396.57862018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10401
total energy-change (2. order) : 0.2986429E+02 (-0.2094209E+01)
number of electron 674.0000008 magnetization 57.2677641
augmentation part 199.6982326 magnetization 39.5500889
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -3.330533 electrons x Angstroem
Tr[quadrupol] -14439.531700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.324516 eV
added-field ion interaction -147.119844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31122E+01 rms(broyden)= 0.31119E+01
rms(prec ) = 0.35140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6548
1.7770 0.7268 0.7268 0.1076 0.2441 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1206.20793294
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -405187.16072654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.35651724
PAW double counting = 63306.05536233 -61681.90468653
entropy T*S EENTRO = -0.00266707
eigenvalues EBANDS = -1622.90805281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.71344632 eV
energy without entropy = -366.71077925 energy(sigma->0) = -366.71255730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) : 0.6229230E+01 (-0.1108519E+01)
number of electron 674.0000008 magnetization 56.2145842
augmentation part 201.1581151 magnetization 40.2852008
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.729230 electrons x Angstroem
Tr[quadrupol] -14431.958878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.087481 eV
added-field ion interaction -71.225977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21299E+01 rms(broyden)= 0.21291E+01
rms(prec ) = 0.23132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6334
1.9530 0.6711 0.6711 0.1076 0.2600 0.3856 0.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.33883428
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404955.88136146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.25708188
PAW double counting = 63014.91793992 -61392.40292632
entropy T*S EENTRO = -0.01076926
eigenvalues EBANDS = -1918.34588933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.48421619 eV
energy without entropy = -360.47344693 energy(sigma->0) = -360.48062644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) :-0.3537486E+00 (-0.3931686E+00)
number of electron 674.0000008 magnetization 55.4049479
augmentation part 201.1189584 magnetization 39.3096082
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.324535 electrons x Angstroem
Tr[quadrupol] -14428.553198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051326 eV
added-field ion interaction -54.556829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16831E+01 rms(broyden)= 0.16830E+01
rms(prec ) = 0.17591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6171
1.9696 0.6680 0.6680 0.4835 0.4835 0.1076 0.3065 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.04413802
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404895.64836587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.96584569
PAW double counting = 63260.48136876 -61641.22045866
entropy T*S EENTRO = -0.00617240
eigenvalues EBANDS = -1990.09719443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.83796479 eV
energy without entropy = -360.83179239 energy(sigma->0) = -360.83590732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10363
total energy-change (2. order) :-0.1517119E+01 (-0.1598709E+00)
number of electron 674.0000008 magnetization 54.3624061
augmentation part 200.9675805 magnetization 38.3602922
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.111756 electrons x Angstroem
Tr[quadrupol] -14426.299094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036160 eV
added-field ion interaction -45.792593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15669E+01 rms(broyden)= 0.15669E+01
rms(prec ) = 0.16511E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6202
1.9412 0.7705 0.7705 0.5835 0.5835 0.1076 0.3160 0.2546 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.82353938
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404860.34205650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53050501
PAW double counting = 63197.18976033 -61578.09577459
entropy T*S EENTRO = -0.00950389
eigenvalues EBANDS = -2034.09442717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.35508332 eV
energy without entropy = -362.34557943 energy(sigma->0) = -362.35191535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) :-0.2903405E+01 (-0.1031115E+00)
number of electron 674.0000008 magnetization 51.0817976
augmentation part 200.8201120 magnetization 34.9153589
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.820062 electrons x Angstroem
Tr[quadrupol] -14423.270726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019674 eV
added-field ion interaction -33.777870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13825E+01 rms(broyden)= 0.13825E+01
rms(prec ) = 0.15015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
1.9284 1.1201 1.1201 0.6925 0.6925 0.4958 0.1076 0.3411 0.2549 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.85474800
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404805.12676397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.21383135
PAW double counting = 62948.31945188 -61328.18499677
entropy T*S EENTRO = -0.00588344
eigenvalues EBANDS = -2102.97174902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.25848786 eV
energy without entropy = -365.25260442 energy(sigma->0) = -365.25652671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12338
total energy-change (2. order) :-0.9785032E+01 (-0.3637986E+00)
number of electron 674.0000008 magnetization 47.9581793
augmentation part 200.6774787 magnetization 32.4162529
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.111576 electrons x Angstroem
Tr[quadrupol] -14413.175725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction 7.591869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11759E+01 rms(broyden)= 0.11758E+01
rms(prec ) = 0.12624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
1.9992 1.2452 1.2452 0.7125 0.7125 0.6850 0.1076 0.3374 0.2531 0.2904
0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.24379689
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404610.09830210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.51900103
PAW double counting = 62614.89028503 -60995.69769452
entropy T*S EENTRO = -0.00531524
eigenvalues EBANDS = -2340.53816482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.04351961 eV
energy without entropy = -375.03820438 energy(sigma->0) = -375.04174787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11731
total energy-change (2. order) :-0.5404266E+01 (-0.2472261E+00)
number of electron 674.0000008 magnetization 47.2735300
augmentation part 200.9567026 magnetization 32.8071010
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.735888 electrons x Angstroem
Tr[quadrupol] -14405.974655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015843 eV
added-field ion interaction 54.462621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13465E+01 rms(broyden)= 0.13438E+01
rms(prec ) = 0.14303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6822
1.9046 1.3152 1.3152 0.7335 0.7335 0.7675 0.1076 0.3201 0.3201 0.2446
0.2213 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.09907105
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404454.58003428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15492010
PAW double counting = 62445.30681120 -60827.70427589
entropy T*S EENTRO = -0.00345914
eigenvalues EBANDS = -2543.36369299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.44778583 eV
energy without entropy = -380.44432670 energy(sigma->0) = -380.44663279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) : 0.5201978E+00 (-0.3868891E-01)
number of electron 674.0000008 magnetization 44.8997783
augmentation part 200.5971858 magnetization 30.4620779
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.655555 electrons x Angstroem
Tr[quadrupol] -14406.158197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012573 eV
added-field ion interaction 50.473145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86165E+00 rms(broyden)= 0.85945E+00
rms(prec ) = 0.89124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
1.9371 1.4473 1.4473 0.7969 0.7969 0.7411 0.1076 0.3657 0.3141 0.3141
0.2521 0.2120 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.11286464
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404463.52723754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26005335
PAW double counting = 62378.80435958 -60760.60892217
entropy T*S EENTRO = -0.01178076
eigenvalues EBANDS = -2530.59979921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.92758800 eV
energy without entropy = -379.91580724 energy(sigma->0) = -379.92366108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.4807582E+01 (-0.1182249E+00)
number of electron 674.0000008 magnetization 43.7461531
augmentation part 200.7017283 magnetization 30.1100193
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.883607 electrons x Angstroem
Tr[quadrupol] -14401.809704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022842 eV
added-field ion interaction 65.395217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12885E+01 rms(broyden)= 0.12876E+01
rms(prec ) = 0.14396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6974
1.6762 1.6762 1.5455 0.8882 0.8882 0.7482 0.4932 0.4932 0.1076 0.3466
0.2603 0.2508 0.2010 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.02466801
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404391.43425997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.55074339
PAW double counting = 62188.28328602 -60569.82181831
entropy T*S EENTRO = -0.01562182
eigenvalues EBANDS = -2619.96504159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.73517015 eV
energy without entropy = -384.71954833 energy(sigma->0) = -384.72996288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10901
total energy-change (2. order) :-0.7579151E+00 (-0.4624378E-01)
number of electron 674.0000008 magnetization 42.4766662
augmentation part 200.4491384 magnetization 29.5696421
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.808728 electrons x Angstroem
Tr[quadrupol] -14401.614391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019134 eV
added-field ion interaction 57.440540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11055E+01 rms(broyden)= 0.11047E+01
rms(prec ) = 0.12708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
1.6843 1.6843 1.5968 0.9203 0.9203 0.7400 0.5353 0.5353 0.3425 0.1076
0.2630 0.2476 0.2088 0.2056 0.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.07369827
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404405.56007126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.38695867
PAW double counting = 62068.18038120 -60448.33977243
entropy T*S EENTRO = -0.00931149
eigenvalues EBANDS = -2599.86784236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49308529 eV
energy without entropy = -385.48377380 energy(sigma->0) = -385.48998146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11433
total energy-change (2. order) :-0.1395937E+01 (-0.6902618E-01)
number of electron 674.0000008 magnetization 41.2623170
augmentation part 200.4213577 magnetization 28.6516967
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.842682 electrons x Angstroem
Tr[quadrupol] -14401.095597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020775 eV
added-field ion interaction 52.309401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96941E+00 rms(broyden)= 0.96924E+00
rms(prec ) = 0.10992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
1.7578 1.6579 1.6579 0.9627 0.9627 0.7142 0.5950 0.5950 0.1076 0.3470
0.3470 0.3410 0.2591 0.2454 0.2009 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.94091894
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404413.46242424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.36360568
PAW double counting = 62008.62765641 -60388.08486171
entropy T*S EENTRO = -0.01031025
eigenvalues EBANDS = -2587.90648116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.88902223 eV
energy without entropy = -386.87871197 energy(sigma->0) = -386.88558547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12641
total energy-change (2. order) :-0.4228441E+00 (-0.2144693E+00)
number of electron 674.0000008 magnetization 39.7990945
augmentation part 200.4756107 magnetization 27.6453049
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.852663 electrons x Angstroem
Tr[quadrupol] -14401.387563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021270 eV
added-field ion interaction 50.384886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87213E+00 rms(broyden)= 0.87198E+00
rms(prec ) = 0.95808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
1.9452 1.6191 1.6191 1.0804 1.0804 0.6922 0.6922 0.6929 0.4538 0.4538
0.1076 0.3448 0.2667 0.2525 0.2046 0.1949 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.01590864
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404424.73800165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.74003984
PAW double counting = 61993.39172725 -60372.47967464
entropy T*S EENTRO = -0.01016284
eigenvalues EBANDS = -2574.87457702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.31186630 eV
energy without entropy = -387.30170347 energy(sigma->0) = -387.30847869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11612
total energy-change (2. order) :-0.3640423E+00 (-0.5211899E-01)
number of electron 674.0000008 magnetization 38.6228848
augmentation part 200.5069007 magnetization 27.0810872
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.845554 electrons x Angstroem
Tr[quadrupol] -14401.619340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020917 eV
added-field ion interaction 47.441995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80483E+00 rms(broyden)= 0.80462E+00
rms(prec ) = 0.87126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
1.9040 1.6759 1.6759 1.1238 1.1238 0.7538 0.7538 0.7619 0.5920 0.5920
0.1076 0.3291 0.2955 0.2712 0.2559 0.2087 0.1958 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.07337072
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404437.22232752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.56998273
PAW double counting = 61993.96669207 -60372.75137255
entropy T*S EENTRO = -0.01255330
eigenvalues EBANDS = -2559.94257488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.67590861 eV
energy without entropy = -387.66335531 energy(sigma->0) = -387.67172418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.4485880E+00 (-0.2334304E-01)
number of electron 674.0000008 magnetization 35.4250181
augmentation part 200.3295114 magnetization 23.7847378
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.747421 electrons x Angstroem
Tr[quadrupol] -14402.653779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016343 eV
added-field ion interaction 41.935980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72377E+00 rms(broyden)= 0.72347E+00
rms(prec ) = 0.75846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
3.0592 2.0625 1.4426 1.4426 0.8972 0.8972 0.7154 0.7154 0.6053 0.6053
0.1076 0.3449 0.3449 0.2775 0.2644 0.2555 0.2036 0.1855 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.57192956
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404465.04863652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.14514207
PAW double counting = 61979.52151688 -60357.78731944
entropy T*S EENTRO = -0.01266291
eigenvalues EBANDS = -2527.15734038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.12449662 eV
energy without entropy = -388.11183371 energy(sigma->0) = -388.12027565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13059
total energy-change (2. order) :-0.2667793E+01 (-0.1018626E+00)
number of electron 674.0000008 magnetization 34.2443292
augmentation part 200.2991640 magnetization 23.5611380
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.801732 electrons x Angstroem
Tr[quadrupol] -14401.967902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018805 eV
added-field ion interaction 44.983268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71369E+00 rms(broyden)= 0.71368E+00
rms(prec ) = 0.74929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7653
3.3729 2.0247 1.4732 1.4732 0.9132 0.9132 0.6850 0.6850 0.5626 0.5626
0.4159 0.4159 0.1076 0.3051 0.3051 0.2536 0.2536 0.1825 0.2057 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.61675585
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404455.83225914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.35529718
PAW double counting = 61913.62544333 -60291.49357824
entropy T*S EENTRO = -0.00993500
eigenvalues EBANDS = -2540.69688781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.79228972 eV
energy without entropy = -390.78235472 energy(sigma->0) = -390.78897805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) :-0.1432369E+01 (-0.2031439E-01)
number of electron 674.0000008 magnetization 30.2777973
augmentation part 200.4062264 magnetization 20.3364250
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.829627 electrons x Angstroem
Tr[quadrupol] -14401.623223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020136 eV
added-field ion interaction 44.073076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71575E+00 rms(broyden)= 0.71544E+00
rms(prec ) = 0.76316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7996
3.9035 1.9992 1.5603 1.5603 1.0291 1.0291 0.7404 0.7404 0.6629 0.6629
0.4446 0.4446 0.1076 0.3082 0.3082 0.2540 0.2540 0.2109 0.1993 0.1865
0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.70523296
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404447.38858004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.28320206
PAW double counting = 61906.97142679 -60284.90046237
entropy T*S EENTRO = -0.01435218
eigenvalues EBANDS = -2548.52399995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.22465861 eV
energy without entropy = -392.21030643 energy(sigma->0) = -392.21987455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13615
total energy-change (2. order) :-0.5206859E+01 (-0.1110842E+00)
number of electron 674.0000008 magnetization 26.9575076
augmentation part 200.2067074 magnetization 17.9599317
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.688945 electrons x Angstroem
Tr[quadrupol] -14402.889838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013886 eV
added-field ion interaction 32.488389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57377E+00 rms(broyden)= 0.57325E+00
rms(prec ) = 0.60303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8221
4.3176 2.0061 1.6719 1.6719 1.0950 1.0950 0.8012 0.8012 0.6509 0.6509
0.4934 0.4934 0.1076 0.3145 0.3145 0.3003 0.2711 0.2559 0.1818 0.2030
0.1949 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.12679568
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404469.27146158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.70994289
PAW double counting = 61911.43774760 -60289.14856475
entropy T*S EENTRO = -0.02383074
eigenvalues EBANDS = -2515.90502094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.43151774 eV
energy without entropy = -397.40768700 energy(sigma->0) = -397.42357416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13173
total energy-change (2. order) :-0.4037792E+01 (-0.8978108E-01)
number of electron 674.0000008 magnetization 24.6825211
augmentation part 200.1641497 magnetization 17.1999041
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.646560 electrons x Angstroem
Tr[quadrupol] -14402.469854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012230 eV
added-field ion interaction 28.560528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54188E+00 rms(broyden)= 0.54179E+00
rms(prec ) = 0.56134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8129
4.4756 1.9964 1.7096 1.7096 1.1182 1.1182 0.8062 0.8062 0.6468 0.6468
0.4740 0.4740 0.3596 0.3596 0.1076 0.3023 0.3023 0.2542 0.2542 0.2072
0.1981 0.1852 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.20059021
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404449.47857995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.23895376
PAW double counting = 61900.11723609 -60278.05203704
entropy T*S EENTRO = -0.03430964
eigenvalues EBANDS = -2532.10403730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.46930974 eV
energy without entropy = -401.43500011 energy(sigma->0) = -401.45787320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11802
total energy-change (2. order) :-0.1075043E+01 (-0.2635720E-01)
number of electron 674.0000008 magnetization 23.3033216
augmentation part 200.1383751 magnetization 16.9423090
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.601116 electrons x Angstroem
Tr[quadrupol] -14402.524745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010571 eV
added-field ion interaction 24.759603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56295E+00 rms(broyden)= 0.56293E+00
rms(prec ) = 0.58270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7945
4.4424 2.0016 1.6890 1.6890 1.1137 1.1137 0.8161 0.8161 0.6539 0.6539
0.3693 0.4968 0.4968 0.1076 0.3574 0.3574 0.3028 0.3028 0.2566 0.2566
0.2055 0.1972 0.1840 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.40132408
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404444.09553239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26439832
PAW double counting = 61891.11310669 -60269.07837974
entropy T*S EENTRO = -0.03385800
eigenvalues EBANDS = -2533.75828602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.54435295 eV
energy without entropy = -402.51049495 energy(sigma->0) = -402.53306695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11003
total energy-change (2. order) :-0.3635148E+00 (-0.8866680E-02)
number of electron 674.0000008 magnetization 24.7518535
augmentation part 200.1218441 magnetization 19.1016002
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.562053 electrons x Angstroem
Tr[quadrupol] -14402.833968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009242 eV
added-field ion interaction 21.473666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56705E+00 rms(broyden)= 0.56704E+00
rms(prec ) = 0.58322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8561
4.8039 1.7071 1.9917 1.6571 1.6571 1.1565 1.1565 0.8619 0.8619 0.6575
0.6575 0.5882 0.5882 0.4015 0.4015 0.1076 0.3103 0.3103 0.2612 0.2553
0.2370 0.2037 0.1830 0.1959 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.11671669
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404446.89955067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.91785398
PAW double counting = 61886.41823852 -60264.33666893
entropy T*S EENTRO = -0.03092244
eigenvalues EBANDS = -2527.73640898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.90786772 eV
energy without entropy = -402.87694527 energy(sigma->0) = -402.89756024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10797
total energy-change (2. order) : 0.4379885E+00 (-0.5476416E-02)
number of electron 674.0000008 magnetization 26.9387146
augmentation part 200.1461952 magnetization 20.3632293
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.588168 electrons x Angstroem
Tr[quadrupol] -14402.355194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010121 eV
added-field ion interaction 18.961666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56844E+00 rms(broyden)= 0.56843E+00
rms(prec ) = 0.59000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9012
5.1899 2.8401 1.9779 1.6416 1.6416 1.2128 1.2128 0.9057 0.9057 0.6598
0.6598 0.6408 0.6408 0.4074 0.4074 0.1076 0.3132 0.3132 0.2653 0.2593
0.2593 0.2042 0.1839 0.1863 0.1970 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.60383796
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404445.50748926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36507402
PAW double counting = 61895.19025051 -60273.14437984
entropy T*S EENTRO = -0.03441233
eigenvalues EBANDS = -2526.58563436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.46987917 eV
energy without entropy = -402.43546685 energy(sigma->0) = -402.45840840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11903
total energy-change (2. order) : 0.1732212E+00 (-0.1130619E-01)
number of electron 674.0000008 magnetization 30.2622900
augmentation part 200.1549548 magnetization 22.1035187
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.575512 electrons x Angstroem
Tr[quadrupol] -14402.174273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009690 eV
added-field ion interaction 16.836543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48439E+00 rms(broyden)= 0.48436E+00
rms(prec ) = 0.49642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9681
5.1914 4.7883 1.9763 1.5991 1.5991 1.3466 1.3466 0.9522 0.9522 0.6635
0.6635 0.6681 0.6681 0.4794 0.4175 0.1076 0.3745 0.3108 0.3108 0.2668
0.2539 0.2539 0.2043 0.1967 0.1893 0.1834 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.47914612
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404450.96499909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62237749
PAW double counting = 61925.54697769 -60303.51151573
entropy T*S EENTRO = -0.02601611
eigenvalues EBANDS = -2519.08550247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.29665797 eV
energy without entropy = -402.27064186 energy(sigma->0) = -402.28798593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13125
total energy-change (2. order) :-0.7673843E+00 (-0.6726790E-01)
number of electron 674.0000008 magnetization 30.7412632
augmentation part 200.1408833 magnetization 21.1329680
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.541015 electrons x Angstroem
Tr[quadrupol] -14402.479333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008563 eV
added-field ion interaction 17.441515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48914E+00 rms(broyden)= 0.48904E+00
rms(prec ) = 0.49606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9467
5.1026 5.1636 1.9782 1.5780 1.5780 1.3706 1.3706 0.9540 0.9540 0.6640
0.6640 0.6698 0.6698 0.4732 0.4234 0.1076 0.3701 0.3107 0.3107 0.2681
0.2540 0.2540 0.2043 0.1968 0.1891 0.1834 0.1744 0.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.08524479
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404462.43731172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27348125
PAW double counting = 61987.29190020 -60365.36854963
entropy T*S EENTRO = -0.01119098
eigenvalues EBANDS = -2508.54049032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.06404230 eV
energy without entropy = -403.05285132 energy(sigma->0) = -403.06031197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11122
total energy-change (2. order) :-0.1474653E+00 (-0.1065266E-01)
number of electron 674.0000008 magnetization 25.5619271
augmentation part 200.1400530 magnetization 15.8206822
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.541725 electrons x Angstroem
Tr[quadrupol] -14402.477669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008586 eV
added-field ion interaction 17.464400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49948E+00 rms(broyden)= 0.49947E+00
rms(prec ) = 0.50628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
5.9774 2.7367 1.9459 1.6782 1.6782 1.3193 1.3193 0.9242 0.9576 0.9576
0.6712 0.6712 0.6671 0.6671 0.5385 0.4297 0.1076 0.3757 0.3266 0.3032
0.3032 0.2636 0.2538 0.2462 0.2041 0.1962 0.1831 0.1898 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.10810705
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404463.61570070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21254889
PAW double counting = 61993.04379130 -60371.11547837
entropy T*S EENTRO = -0.01070445
eigenvalues EBANDS = -2507.47694548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.21150764 eV
energy without entropy = -403.20080319 energy(sigma->0) = -403.20793949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14614
total energy-change (2. order) :-0.5621445E+00 (-0.2532964E+00)
number of electron 674.0000008 magnetization 21.3003694
augmentation part 200.1282099 magnetization 13.5314652
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.451642 electrons x Angstroem
Tr[quadrupol] -14403.341171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005968 eV
added-field ion interaction 15.907799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49776E+00 rms(broyden)= 0.49775E+00
rms(prec ) = 0.51021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9770
7.5457 2.2193 2.2193 2.0019 1.7879 1.7879 1.2836 1.2836 0.9591 0.9591
0.6860 0.6860 0.6790 0.6790 0.5081 0.5081 0.1076 0.3946 0.3946 0.3094
0.3094 0.2877 0.2588 0.2588 0.2465 0.2041 0.1964 0.1896 0.1832 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.55412349
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404463.40473232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18975719
PAW double counting = 61977.93907943 -60356.19825877
entropy T*S EENTRO = -0.02654884
eigenvalues EBANDS = -2505.46994639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.77365211 eV
energy without entropy = -403.74710327 energy(sigma->0) = -403.76480250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14481
total energy-change (2. order) : 0.3238306E+00 (-0.5812343E-01)
number of electron 674.0000008 magnetization 14.6184644
augmentation part 200.0729418 magnetization 8.9959095
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.326546 electrons x Angstroem
Tr[quadrupol] -14404.773075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003120 eV
added-field ion interaction 11.501660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60403E+00 rms(broyden)= 0.60401E+00
rms(prec ) = 0.62320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0488
9.8003 2.4719 2.4719 2.0529 1.8389 1.8389 1.2580 1.2580 0.9618 0.9618
0.6978 0.6978 0.6876 0.6876 0.5185 0.5185 0.4438 0.1076 0.3683 0.3285
0.3080 0.3080 0.2612 0.2582 0.2496 0.2090 0.2036 0.1962 0.1898 0.1831
0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.15083332
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404478.64468240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.28023785
PAW double counting = 61971.91165740 -60350.16484991
entropy T*S EENTRO = -0.03246115
eigenvalues EBANDS = -2485.59343073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.44982151 eV
energy without entropy = -403.41736035 energy(sigma->0) = -403.43900112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15168
total energy-change (2. order) : 0.1381303E+01 (-0.5513688E-01)
number of electron 674.0000008 magnetization 7.1414134
augmentation part 200.0213488 magnetization 4.3533575
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.211480 electrons x Angstroem
Tr[quadrupol] -14407.078386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001308 eV
added-field ion interaction 14.389575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64394E+00 rms(broyden)= 0.64390E+00
rms(prec ) = 0.65468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
12.7738 2.5905 2.5905 2.0679 1.8375 1.8375 1.2298 1.2298 0.9550 0.9550
0.7119 0.7119 0.6510 0.6510 0.5541 0.5541 0.5065 0.1076 0.3777 0.3777
0.3118 0.3118 0.2883 0.2620 0.2542 0.2460 0.2041 0.1963 0.1898 0.1831
0.1769 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.04055890
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404499.68514549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.40655725
PAW double counting = 61943.24656072 -60321.38443389
entropy T*S EENTRO = 0.00099682
eigenvalues EBANDS = -2467.33648675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.06851831 eV
energy without entropy = -402.06951514 energy(sigma->0) = -402.06885059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14945
total energy-change (2. order) : 0.8272341E+00 (-0.3492067E-01)
number of electron 674.0000008 magnetization 6.6670871
augmentation part 200.0443900 magnetization 5.1879116
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.107812 electrons x Angstroem
Tr[quadrupol] -14408.652361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction 8.300801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46887E+00 rms(broyden)= 0.46881E+00
rms(prec ) = 0.48183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
12.8537 2.5595 2.5595 2.0507 1.8309 1.8309 1.2482 1.2482 0.9566 0.9566
0.6953 0.6953 0.6480 0.6480 0.5219 0.5219 0.5104 0.3663 0.3663 0.1076
0.3130 0.3130 0.2672 0.2672 0.2504 0.2138 0.2138 0.2202 0.2036 0.1955
0.1904 0.1830 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.95275394
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404509.13765380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.04920254
PAW double counting = 61903.20474567 -60281.35775943
entropy T*S EENTRO = 0.01587916
eigenvalues EBANDS = -2451.61132643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.24128423 eV
energy without entropy = -401.25716340 energy(sigma->0) = -401.24657729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10901
total energy-change (2. order) :-0.6036758E+00 (-0.2461852E-02)
number of electron 674.0000008 magnetization 7.1294298
augmentation part 200.0644662 magnetization 5.7537735
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.109471 electrons x Angstroem
Tr[quadrupol] -14408.743247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction 9.081765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42967E+00 rms(broyden)= 0.42967E+00
rms(prec ) = 0.44385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
13.0965 2.5697 2.5697 2.0236 1.8754 1.8754 1.3096 1.3096 0.9638 0.9638
0.6356 0.6356 0.7041 0.7041 0.6671 0.6671 0.5385 0.5385 0.4590 0.1076
0.3541 0.3541 0.3123 0.3123 0.2777 0.2597 0.2564 0.2458 0.2041 0.1963
0.1897 0.1831 0.1746 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.73370699
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404506.38560208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51100314
PAW double counting = 61905.68981771 -60283.88106283
entropy T*S EENTRO = 0.01420871
eigenvalues EBANDS = -2455.16990581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.84496006 eV
energy without entropy = -401.85916877 energy(sigma->0) = -401.84969630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12013
total energy-change (2. order) :-0.1163581E+01 (-0.5134330E-02)
number of electron 674.0000008 magnetization 4.0733581
augmentation part 200.0857104 magnetization 2.6787429
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.113979 electrons x Angstroem
Tr[quadrupol] -14408.661549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction 9.795834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40014E+00 rms(broyden)= 0.40014E+00
rms(prec ) = 0.41210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
15.9276 2.4718 2.4718 2.0013 2.0013 2.0354 1.3916 1.3916 0.9729 0.9729
0.7919 0.7919 0.7640 0.7640 0.6539 0.6539 0.5680 0.5680 0.4749 0.1076
0.3825 0.3825 0.3170 0.3093 0.3093 0.2638 0.2570 0.2570 0.2447 0.2041
0.1964 0.1896 0.1832 0.1743 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.44774644
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404500.88803180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.44809770
PAW double counting = 61914.33600408 -60292.57785344
entropy T*S EENTRO = 0.01573220
eigenvalues EBANDS = -2461.43311018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.00854088 eV
energy without entropy = -403.02427308 energy(sigma->0) = -403.01378495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14289
total energy-change (2. order) :-0.1679774E+01 (-0.1761272E-01)
number of electron 674.0000008 magnetization 1.8529647
augmentation part 200.1257324 magnetization 0.9648504
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.028609 electrons x Angstroem
Tr[quadrupol] -14409.346167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.373443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28662E+00 rms(broyden)= 0.28660E+00
rms(prec ) = 0.29389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
18.4572 2.2345 2.2345 2.3230 2.3230 2.0817 1.4325 1.4325 0.9864 0.9864
0.8538 0.8538 0.8461 0.8461 0.6415 0.6415 0.6204 0.6204 0.5529 0.3973
0.3973 0.1076 0.3603 0.3111 0.3111 0.2977 0.2605 0.2550 0.2550 0.2419
0.2041 0.1963 0.1896 0.1831 0.1742 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.02571151
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404496.61511833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83550026
PAW double counting = 61900.93184107 -60279.19854880
entropy T*S EENTRO = 0.00549742
eigenvalues EBANDS = -2458.31607258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.68831534 eV
energy without entropy = -404.69381276 energy(sigma->0) = -404.69014781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14467
total energy-change (2. order) :-0.1659184E+01 (-0.4472044E-01)
number of electron 674.0000008 magnetization 1.5612320
augmentation part 200.1470011 magnetization 1.1682193
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.035555 electrons x Angstroem
Tr[quadrupol] -14409.899557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.737503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25433E+00 rms(broyden)= 0.25428E+00
rms(prec ) = 0.26948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
19.1175 2.5232 2.5232 2.2072 2.2072 2.0872 1.4396 1.4396 1.0030 1.0030
0.8475 0.8475 0.8709 0.8709 0.6421 0.6421 0.6216 0.6216 0.5678 0.4111
0.4111 0.1076 0.3278 0.3278 0.3119 0.3119 0.2874 0.2611 0.2555 0.2510
0.2395 0.2041 0.1963 0.1896 0.1832 0.1742 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.91475259
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404491.66254528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36274917
PAW double counting = 61873.51340682 -60251.75648728
entropy T*S EENTRO = 0.00228961
eigenvalues EBANDS = -2458.36453920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.34749946 eV
energy without entropy = -406.34978907 energy(sigma->0) = -406.34826266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13903
total energy-change (2. order) :-0.1107872E+01 (-0.1223315E+00)
number of electron 674.0000008 magnetization 1.5653720
augmentation part 200.1513255 magnetization 1.2766241
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.038185 electrons x Angstroem
Tr[quadrupol] -14409.896343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -2.826014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22539E+00 rms(broyden)= 0.22532E+00
rms(prec ) = 0.24106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
19.5293 2.6844 2.6844 2.2240 2.2240 2.0860 1.4570 1.4570 1.0210 1.0210
0.8914 0.8914 0.8293 0.8293 0.6440 0.6440 0.6215 0.6215 0.5492 0.4629
0.4629 0.1076 0.3615 0.3615 0.3111 0.3111 0.3008 0.2608 0.2551 0.2551
0.2417 0.2041 0.1963 0.1896 0.1832 0.1745 0.1737 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82623551
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404484.04399059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53976057
PAW double counting = 61870.80623342 -60249.18279710
entropy T*S EENTRO = 0.00183913
eigenvalues EBANDS = -2466.04552654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.45537149 eV
energy without entropy = -407.45721062 energy(sigma->0) = -407.45598453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14322
total energy-change (2. order) :-0.9069615E+00 (-0.3946027E+00)
number of electron 674.0000008 magnetization 1.6045990
augmentation part 200.1516885 magnetization 1.3592394
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.025411 electrons x Angstroem
Tr[quadrupol] -14409.753404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.804801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21592E+00 rms(broyden)= 0.21575E+00
rms(prec ) = 0.22779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
19.4920 2.6972 2.6972 2.2272 2.2272 2.0901 1.4547 1.4547 1.0231 1.0231
0.8920 0.8920 0.8280 0.8280 0.6419 0.6419 0.6199 0.6199 0.5536 0.4525
0.4525 0.3635 0.3635 0.1076 0.3117 0.3117 0.3020 0.2598 0.2555 0.2555
0.2414 0.0823 0.2041 0.1964 0.1896 0.1737 0.1745 0.1831 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84747215
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404473.45927730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14168886
PAW double counting = 61873.11110102 -60251.67117647
entropy T*S EENTRO = 0.00130985
eigenvalues EBANDS = -2477.97632524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.36233301 eV
energy without entropy = -408.36364287 energy(sigma->0) = -408.36276963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12484
total energy-change (2. order) : 0.4136510E-03 (-0.1390062E-01)
number of electron 674.0000008 magnetization 1.4059780
augmentation part 200.1435878 magnetization 1.1590290
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.026073 electrons x Angstroem
Tr[quadrupol] -14409.731278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.774036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22844E+00 rms(broyden)= 0.22841E+00
rms(prec ) = 0.23915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
19.7019 2.7220 2.7220 2.2220 2.2220 2.0702 1.4620 1.4620 1.0219 1.0219
0.8932 0.8932 0.8320 0.8320 0.6437 0.6437 0.6218 0.6218 0.5266 0.4601
0.4601 0.1320 0.3663 0.3663 0.1076 0.3114 0.3114 0.3024 0.2580 0.2580
0.2556 0.2405 0.2249 0.2041 0.1963 0.1896 0.1831 0.1741 0.1741 0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87823693
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404472.17939897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11469331
PAW double counting = 61872.55485834 -60251.12667359
entropy T*S EENTRO = 0.00125259
eigenvalues EBANDS = -2479.24776209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.36191936 eV
energy without entropy = -408.36317196 energy(sigma->0) = -408.36233689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10811
total energy-change (2. order) : 0.2261583E-01 (-0.5725559E-03)
number of electron 674.0000008 magnetization 1.7340846
augmentation part 200.1348544 magnetization 1.5376215
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.037501 electrons x Angstroem
Tr[quadrupol] -14409.856717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -2.551677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22915E+00 rms(broyden)= 0.22915E+00
rms(prec ) = 0.23800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
19.6422 2.5984 2.5984 2.2806 2.2806 2.0272 1.4901 1.4901 1.0274 1.0274
0.6542 0.8290 0.8290 0.8866 0.8866 0.6386 0.6386 0.5986 0.5986 0.5337
0.5065 0.5065 0.1076 0.3705 0.3705 0.3397 0.3397 0.3138 0.3138 0.3058
0.2618 0.2543 0.2543 0.2412 0.2041 0.1963 0.1896 0.1832 0.1742 0.1742
0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10057482
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404473.92729674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12199038
PAW double counting = 61882.73109956 -60261.36386205
entropy T*S EENTRO = 0.00101891
eigenvalues EBANDS = -2476.64570252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.33930353 eV
energy without entropy = -408.34032244 energy(sigma->0) = -408.33964317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14516
total energy-change (2. order) : 0.6977368E+00 (-0.4951488E+00)
number of electron 674.0000008 magnetization 1.7671869
augmentation part 200.1619046 magnetization 1.4488593
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.060108 electrons x Angstroem
Tr[quadrupol] -14410.031782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction -4.089890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17232E+00 rms(broyden)= 0.17221E+00
rms(prec ) = 0.18130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
19.8792 2.6768 2.6768 2.2511 2.2511 2.0320 1.4834 1.4834 1.0352 1.0352
0.6572 0.8950 0.8950 0.8147 0.8147 0.6395 0.6395 0.6184 0.6184 0.5168
0.4545 0.4545 0.1076 0.3769 0.3769 0.3814 0.3814 0.3136 0.3072 0.3072
0.2679 0.2654 0.2543 0.2543 0.2422 0.2041 0.1963 0.1896 0.1831 0.1742
0.1742 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56229717
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404480.87754605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29354197
PAW double counting = 61903.28603968 -60281.94407905
entropy T*S EENTRO = 0.00148895
eigenvalues EBANDS = -2467.60618349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.64156672 eV
energy without entropy = -407.64305568 energy(sigma->0) = -407.64206304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12884
total energy-change (2. order) :-0.6386879E-01 (-0.7077633E-02)
number of electron 674.0000008 magnetization 1.3945755
augmentation part 200.1508789 magnetization 1.0925759
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.055798 electrons x Angstroem
Tr[quadrupol] -14409.918780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -3.796643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15678E+00 rms(broyden)= 0.15676E+00
rms(prec ) = 0.16370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
20.7462 2.9188 2.9188 2.2354 2.2354 2.0600 1.5008 1.5008 1.0403 1.0403
0.7188 0.9197 0.9197 0.8020 0.8020 0.7209 0.7209 0.6411 0.6411 0.6149
0.6149 0.5098 0.3945 0.3945 0.3986 0.3986 0.1076 0.3503 0.3093 0.3093
0.2978 0.2618 0.2559 0.2536 0.2430 0.2355 0.2041 0.1963 0.1896 0.1832
0.1742 0.1742 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85555874
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404477.77966902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.19315412
PAW double counting = 61905.53988242 -60284.26244139
entropy T*S EENTRO = 0.00121114
eigenvalues EBANDS = -2470.89600564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.70543551 eV
energy without entropy = -407.70664665 energy(sigma->0) = -407.70583922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13798
total energy-change (2. order) : 0.8241313E-02 (-0.4287341E-02)
number of electron 674.0000008 magnetization 1.2626755
augmentation part 200.1624232 magnetization 1.0545390
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.056318 electrons x Angstroem
Tr[quadrupol] -14409.753976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction -3.663947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12497E+00 rms(broyden)= 0.12490E+00
rms(prec ) = 0.13102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
21.8175 3.0422 3.0422 2.2391 2.2391 2.1115 1.5559 1.5559 0.7556 1.0363
1.0363 0.9853 0.9853 0.8208 0.8208 0.8552 0.8552 0.6531 0.6531 0.5790
0.5790 0.4893 0.4033 0.4033 0.4311 0.4311 0.1076 0.3695 0.3695 0.3085
0.3085 0.2999 0.2646 0.2646 0.2538 0.2538 0.2416 0.2041 0.1963 0.1896
0.1832 0.1742 0.1742 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98825239
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404469.38269388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03578303
PAW double counting = 61908.44323258 -60287.36103908
entropy T*S EENTRO = 0.00052566
eigenvalues EBANDS = -2479.06412901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.69719420 eV
energy without entropy = -407.69771986 energy(sigma->0) = -407.69736942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14723
total energy-change (2. order) : 0.2322419E+00 (-0.2005540E-01)
number of electron 674.0000008 magnetization 1.5301066
augmentation part 200.1716337 magnetization 1.3476932
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.044302 electrons x Angstroem
Tr[quadrupol] -14409.409975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -2.882243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10437E+00 rms(broyden)= 0.10434E+00
rms(prec ) = 0.10990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
22.9205 2.8785 2.1866 2.1866 2.0214 0.7071 1.1362 1.1362 1.0585 1.0585
0.8185 0.8185 0.7465 0.7465 0.7177 0.7177 0.6235 0.6235 0.6019 0.4653
0.4653 0.4600 0.3777 0.3777 0.3191 0.3191 0.2630 0.2630 0.2938 0.2664
0.2526 0.2413 0.1791 0.1791 0.1621 0.1691 0.1749 0.2102 0.1978 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76999174
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404461.24835271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05958429
PAW double counting = 61909.99985933 -60289.00852754
entropy T*S EENTRO = 0.00050294
eigenvalues EBANDS = -2487.68088446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.46495230 eV
energy without entropy = -407.46545524 energy(sigma->0) = -407.46511994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15354
total energy-change (2. order) : 0.2103564E+00 (-0.1094632E-01)
number of electron 674.0000008 magnetization 1.1774157
augmentation part 200.1794500 magnetization 0.9321414
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.001535 electrons x Angstroem
Tr[quadrupol] -14408.636610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.095289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77877E-01 rms(broyden)= 0.77823E-01
rms(prec ) = 0.80915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
23.5517 2.8632 2.1706 2.1706 1.5955 1.5955 0.7090 1.1440 1.1440 0.8119
0.8119 0.8800 0.8800 0.8778 0.8778 0.7249 0.7249 0.6000 0.6000 0.4703
0.4703 0.4599 0.3820 0.3820 0.3579 0.3195 0.2888 0.2888 0.2968 0.1610
0.1663 0.1756 0.1756 0.1749 0.1895 0.1977 0.2099 0.2627 0.2396 0.2457
0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55700368
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404444.62516066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03139549
PAW double counting = 61920.07968138 -60299.29870878
entropy T*S EENTRO = -0.00031663
eigenvalues EBANDS = -2506.64136454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.25459595 eV
energy without entropy = -407.25427932 energy(sigma->0) = -407.25449040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13431
total energy-change (2. order) : 0.2112076E+00 (-0.7200276E-02)
number of electron 674.0000008 magnetization 1.0053968
augmentation part 200.1866907 magnetization 0.8200167
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.000698 electrons x Angstroem
Tr[quadrupol] -14408.489013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.043350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72103E-01 rms(broyden)= 0.72099E-01
rms(prec ) = 0.74793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
23.6157 2.7401 2.1673 2.1673 1.8797 1.8797 0.7104 1.1562 1.1562 1.0056
1.0056 0.8050 0.8050 0.8320 0.8320 0.7228 0.7228 0.5964 0.5964 0.4703
0.4703 0.5282 0.4719 0.3788 0.3788 0.3554 0.3187 0.2868 0.2868 0.2969
0.1549 0.1656 0.1773 0.1773 0.1748 0.1896 0.1972 0.2085 0.2632 0.2389
0.2437 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69564269
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404440.56852863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15973125
PAW double counting = 61924.23094373 -60303.43120437
entropy T*S EENTRO = -0.00017728
eigenvalues EBANDS = -2510.77266984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.04338834 eV
energy without entropy = -407.04321106 energy(sigma->0) = -407.04332924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14028
total energy-change (2. order) : 0.4802722E+00 (-0.1116128E-01)
number of electron 674.0000008 magnetization 0.6658684
augmentation part 200.1887963 magnetization 0.4955946
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.007454 electrons x Angstroem
Tr[quadrupol] -14408.199280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.462697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84104E-01 rms(broyden)= 0.84075E-01
rms(prec ) = 0.86625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
23.8188 2.7415 2.1872 2.1872 2.0332 2.0332 0.7093 1.1934 1.1934 1.0950
1.0950 0.7944 0.7944 0.9752 0.7215 0.7215 0.6625 0.6625 0.4834 0.4834
0.5383 0.5383 0.5236 0.4239 0.4239 0.3739 0.3278 0.3170 0.2852 0.2852
0.2964 0.1583 0.1665 0.1761 0.1761 0.1749 0.1896 0.1978 0.2089 0.2632
0.2392 0.2441 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11498776
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404435.84775617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53666859
PAW double counting = 61931.48194658 -60310.64778734
entropy T*S EENTRO = -0.00036091
eigenvalues EBANDS = -2515.84368877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.56311615 eV
energy without entropy = -406.56275524 energy(sigma->0) = -406.56299585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14567
total energy-change (2. order) : 0.6393579E+00 (-0.1253205E-01)
number of electron 674.0000008 magnetization 0.5022746
augmentation part 200.1915373 magnetization 0.3844557
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.018204 electrons x Angstroem
Tr[quadrupol] -14407.758232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.075721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10263E+00 rms(broyden)= 0.10259E+00
rms(prec ) = 0.10544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
23.8770 2.7568 2.1868 2.1868 2.0552 2.0552 0.7013 1.2423 1.2423 1.1073
1.1073 1.1169 0.7924 0.7924 0.7350 0.7350 0.6731 0.6254 0.6254 0.5790
0.5790 0.4310 0.4310 0.4434 0.4434 0.3772 0.3699 0.3189 0.3189 0.3005
0.2832 0.2832 0.1585 0.1676 0.1748 0.1748 0.1751 0.1895 0.1985 0.2092
0.2644 0.2532 0.2366 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72800403
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404428.18514707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04696527
PAW double counting = 61937.18846296 -60316.32661546
entropy T*S EENTRO = -0.00028532
eigenvalues EBANDS = -2524.01801674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.92375823 eV
energy without entropy = -405.92347290 energy(sigma->0) = -405.92366312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13889
total energy-change (2. order) : 0.6681846E+00 (-0.6190577E-02)
number of electron 674.0000008 magnetization 0.2884690
augmentation part 200.1884749 magnetization 0.1933875
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.020764 electrons x Angstroem
Tr[quadrupol] -14407.538916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.226972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12461E+00 rms(broyden)= 0.12460E+00
rms(prec ) = 0.12813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
18.7279 2.8327 1.9960 1.9960 1.7397 1.7397 1.5733 0.7238 1.2897 0.7513
0.7513 0.8855 0.8855 0.8500 0.8500 0.6161 0.6161 0.6064 0.4124 0.4124
0.4468 0.3251 0.3251 0.3627 0.3627 0.3593 0.3008 0.3108 0.2660 0.2660
0.2507 0.2407 0.2300 0.1600 0.2147 0.1918 0.1918 0.1715 0.1746 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87925165
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404425.41363874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61134555
PAW double counting = 61943.78395885 -60322.90277306
entropy T*S EENTRO = -0.00025136
eigenvalues EBANDS = -2526.85634060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.25557360 eV
energy without entropy = -405.25532224 energy(sigma->0) = -405.25548981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14831
total energy-change (2. order) : 0.1121759E+01 (-0.9248264E-02)
number of electron 674.0000008 magnetization 0.3580830
augmentation part 200.1760714 magnetization 0.2863134
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.012556 electrons x Angstroem
Tr[quadrupol] -14407.335571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.741965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16222E+00 rms(broyden)= 0.16220E+00
rms(prec ) = 0.16592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
18.7716 2.8336 1.9713 1.9713 1.7795 1.7795 1.4572 1.4572 0.5605 0.7818
0.7818 0.8823 0.8823 0.7817 0.7817 0.7609 0.4601 0.4601 0.5864 0.5864
0.3887 0.3887 0.3443 0.3443 0.3852 0.3852 0.3219 0.3219 0.3008 0.1709
0.1709 0.1647 0.1729 0.1746 0.1884 0.2100 0.2646 0.2595 0.2334 0.2512
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39425340
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404424.85841425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60474047
PAW double counting = 61953.45653002 -60332.53815840
entropy T*S EENTRO = -0.00023492
eigenvalues EBANDS = -2526.83540462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.13381418 eV
energy without entropy = -404.13357926 energy(sigma->0) = -404.13373587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13844
total energy-change (2. order) : 0.8797145E+00 (-0.3822142E-02)
number of electron 674.0000008 magnetization 0.3922785
augmentation part 200.1655569 magnetization 0.2943773
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.002691 electrons x Angstroem
Tr[quadrupol] -14407.278966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.158985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19356E+00 rms(broyden)= 0.19355E+00
rms(prec ) = 0.19788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
18.9439 2.8334 2.0936 2.0936 1.8819 1.8819 1.5396 0.6645 0.6645 1.0277
1.0277 0.6536 0.6536 0.8657 0.8657 0.7979 0.7979 0.4792 0.4792 0.5828
0.5828 0.4619 0.3632 0.3632 0.4062 0.3490 0.3490 0.1556 0.1678 0.1730
0.1747 0.1898 0.2006 0.2006 0.3170 0.3170 0.3002 0.2382 0.2418 0.2605
0.2521 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81127740
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404426.95747791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41423949
PAW double counting = 61964.84118792 -60343.89540641
entropy T*S EENTRO = -0.00021464
eigenvalues EBANDS = -2524.11057962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25409965 eV
energy without entropy = -403.25388500 energy(sigma->0) = -403.25402810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11461
total energy-change (2. order) :-0.4806959E+00 (-0.9177323E-03)
number of electron 674.0000008 magnetization 0.6632067
augmentation part 200.1700489 magnetization 0.5621257
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.011073 electrons x Angstroem
Tr[quadrupol] -14407.236483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.654346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17677E+00 rms(broyden)= 0.17677E+00
rms(prec ) = 0.18070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
18.8326 2.3440 2.8459 2.0389 2.0389 2.1568 2.1568 1.7907 0.4858 1.1400
1.1400 0.7049 0.7049 0.8744 0.8744 0.7590 0.7590 0.4959 0.4959 0.5378
0.5378 0.4716 0.4716 0.3808 0.3808 0.3444 0.3444 0.3421 0.3249 0.3079
0.2991 0.1549 0.1667 0.1722 0.1746 0.1887 0.1887 0.2025 0.2612 0.2322
0.2423 0.2454 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30663538
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404424.67635780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96822166
PAW double counting = 61960.37535226 -60339.44198583
entropy T*S EENTRO = -0.00024993
eigenvalues EBANDS = -2526.90928540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.73479555 eV
energy without entropy = -403.73454562 energy(sigma->0) = -403.73471224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16172
total energy-change (2. order) :-0.2301762E+01 (-0.2789669E-01)
number of electron 674.0000008 magnetization 0.6133976
augmentation part 200.1913788 magnetization 0.4716354
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.055894 electrons x Angstroem
Tr[quadrupol] -14406.817714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 3.302852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10591E+00 rms(broyden)= 0.10585E+00
rms(prec ) = 0.10791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
18.8332 3.3687 3.0363 2.1153 2.1153 2.2077 2.2077 1.6170 0.5101 1.1911
1.1911 0.6833 0.6833 0.8752 0.8752 0.8221 0.8221 0.6649 0.4894 0.4894
0.5231 0.5231 0.5140 0.3480 0.3480 0.3946 0.3627 0.3627 0.3334 0.3334
0.1558 0.1673 0.1720 0.1746 0.1886 0.1886 0.2017 0.3002 0.2948 0.2610
0.2334 0.2422 0.2448 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.95505344
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404410.13608296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.87979557
PAW double counting = 61941.10425370 -60320.22508270
entropy T*S EENTRO = -0.00040469
eigenvalues EBANDS = -2544.25696418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.03655770 eV
energy without entropy = -406.03615301 energy(sigma->0) = -406.03642280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16454
total energy-change (2. order) :-0.2155805E+01 (-0.1227893E+00)
number of electron 674.0000008 magnetization 0.1993630
augmentation part 200.2037663 magnetization 0.0827584
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.099270 electrons x Angstroem
Tr[quadrupol] -14406.213797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction 5.569785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65188E-01 rms(broyden)= 0.65002E-01
rms(prec ) = 0.65867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8731
7.3368 2.2908 2.7549 1.9240 1.9240 1.5538 1.5538 1.2795 1.2795 0.4967
0.7931 0.7931 0.8473 0.8473 0.7799 0.7799 0.6171 0.6171 0.4806 0.4806
0.5086 0.3286 0.3286 0.4067 0.4067 0.3337 0.1586 0.1668 0.1881 0.1881
0.1746 0.1879 0.2948 0.2948 0.2994 0.2336 0.2523 0.2516 0.2456 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.22178952
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404392.24469712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12957810
PAW double counting = 61923.46109476 -60302.63045048
entropy T*S EENTRO = -0.00032042
eigenvalues EBANDS = -2564.77223074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.19236226 eV
energy without entropy = -408.19204185 energy(sigma->0) = -408.19225546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13523
total energy-change (2. order) :-0.6572894E-01 (-0.3302656E-02)
number of electron 674.0000008 magnetization 0.2914773
augmentation part 200.2024284 magnetization 0.2606645
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.094481 electrons x Angstroem
Tr[quadrupol] -14406.112313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction 5.019193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62110E-01 rms(broyden)= 0.62086E-01
rms(prec ) = 0.65538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
7.4080 3.3990 2.1227 1.9530 1.9530 1.5180 1.4336 1.4336 0.6099 1.2650
0.7730 0.7730 0.8496 0.8496 0.7807 0.7603 0.7603 0.5008 0.5008 0.5253
0.5253 0.4133 0.4025 0.4025 0.3340 0.3340 0.1526 0.1679 0.1797 0.1747
0.1878 0.3111 0.3003 0.3003 0.2167 0.2374 0.2374 0.2510 0.2510 0.2452
0.2962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.67122434
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404389.50277949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07305980
PAW double counting = 61917.92452283 -60297.10635068
entropy T*S EENTRO = -0.00010103
eigenvalues EBANDS = -2566.96054107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.25809120 eV
energy without entropy = -408.25799017 energy(sigma->0) = -408.25805752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14380
total energy-change (2. order) :-0.2496753E+00 (-0.2359332E-01)
number of electron 674.0000008 magnetization 0.2513087
augmentation part 200.1995794 magnetization 0.2075641
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.112188 electrons x Angstroem
Tr[quadrupol] -14405.831010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction 5.959875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58015E-01 rms(broyden)= 0.57997E-01
rms(prec ) = 0.59389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
7.3839 3.7254 2.3439 2.0039 2.0039 1.7529 1.3835 1.3835 0.5225 1.1312
0.8007 0.8007 0.8735 0.7194 0.7194 0.8027 0.8027 0.7241 0.7241 0.5077
0.5077 0.4874 0.3467 0.3467 0.4020 0.4020 0.3394 0.3318 0.1548 0.1683
0.1792 0.1747 0.1879 0.2943 0.2943 0.2887 0.2209 0.2209 0.2377 0.2522
0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.61179925
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404383.42396879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92336383
PAW double counting = 61914.87423283 -60294.04907005
entropy T*S EENTRO = -0.00014439
eigenvalues EBANDS = -2574.08685330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.50776650 eV
energy without entropy = -408.50762211 energy(sigma->0) = -408.50771837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14177
total energy-change (2. order) :-0.1256042E+00 (-0.1334630E-01)
number of electron 674.0000008 magnetization -0.0210912
augmentation part 200.1981697 magnetization -0.0546143
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.121675 electrons x Angstroem
Tr[quadrupol] -14405.623748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000433 eV
added-field ion interaction 6.463872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56174E-01 rms(broyden)= 0.56157E-01
rms(prec ) = 0.57394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
7.6552 3.8853 2.6794 1.9923 1.9923 1.8319 1.3245 1.3245 1.0718 1.0718
0.4591 1.0973 0.9846 0.7601 0.7601 0.7774 0.7774 0.6919 0.6919 0.4963
0.4963 0.5216 0.3704 0.3704 0.4084 0.4084 0.3947 0.3275 0.1593 0.1826
0.1826 0.1700 0.1747 0.2000 0.2141 0.3006 0.2950 0.2950 0.2805 0.2330
0.2438 0.2506 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.11573154
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404378.95849185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84380738
PAW double counting = 61910.51571389 -60289.67882269
entropy T*S EENTRO = -0.00013699
eigenvalues EBANDS = -2579.11404611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.63337071 eV
energy without entropy = -408.63323373 energy(sigma->0) = -408.63332505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15625
total energy-change (2. order) :-0.4359593E+00 (-0.1939937E+00)
number of electron 674.0000008 magnetization -0.0507778
augmentation part 200.1941754 magnetization -0.0128154
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.133905 electrons x Angstroem
Tr[quadrupol] -14405.379263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction 7.113569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91081E-01 rms(broyden)= 0.90988E-01
rms(prec ) = 0.92943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8937
7.6793 3.8964 2.7041 2.1503 2.1503 1.6040 1.3726 1.3726 1.0526 1.0526
1.2437 0.3203 0.7483 0.7483 0.8820 0.7765 0.7765 0.6738 0.6738 0.5278
0.5278 0.4278 0.4278 0.0720 0.4384 0.4384 0.4038 0.4038 0.3432 0.1605
0.1794 0.1794 0.1692 0.1749 0.2012 0.2124 0.3042 0.3010 0.2925 0.2794
0.2331 0.2453 0.2507 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.76533737
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404371.88714343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70124088
PAW double counting = 61899.62410838 -60278.76941091
entropy T*S EENTRO = -0.00011238
eigenvalues EBANDS = -2587.14622402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06932999 eV
energy without entropy = -409.06921761 energy(sigma->0) = -409.06929253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13227
total energy-change (2. order) :-0.1326473E-01 (-0.3437403E-02)
number of electron 674.0000008 magnetization 0.0793975
augmentation part 200.1897819 magnetization 0.1316672
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.135574 electrons x Angstroem
Tr[quadrupol] -14405.357106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction 7.202205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95567E-01 rms(broyden)= 0.95548E-01
rms(prec ) = 0.97523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8578
7.3476 3.6935 1.8771 1.8771 1.3497 1.3497 1.6820 1.3251 1.3251 1.0047
0.6986 0.6986 0.6871 0.6871 0.7134 0.7134 0.6788 0.5189 0.5189 0.1177
0.1177 0.3580 0.3580 0.4366 0.4366 0.4088 0.3639 0.1622 0.1703 0.1744
0.1796 0.1846 0.3002 0.3002 0.2273 0.2428 0.2494 0.2506 0.2506 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.85395983
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404370.90607370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67833181
PAW double counting = 61898.10787154 -60277.24983314
entropy T*S EENTRO = -0.00011816
eigenvalues EBANDS = -2588.20960703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08259472 eV
energy without entropy = -409.08247656 energy(sigma->0) = -409.08255534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13898
total energy-change (2. order) :-0.4635218E-01 (-0.4684071E-02)
number of electron 674.0000008 magnetization 0.1166996
augmentation part 200.1885752 magnetization 0.1496751
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.137239 electrons x Angstroem
Tr[quadrupol] -14405.388195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction 7.290663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10101E+00 rms(broyden)= 0.10100E+00
rms(prec ) = 0.10305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8539
7.1407 3.7018 1.9025 1.9025 1.4476 1.4476 1.6808 1.3780 1.3780 1.0031
0.6917 0.6917 0.1947 0.6750 0.6750 0.7368 0.7368 0.5798 0.5798 0.5793
0.5000 0.4006 0.4006 0.4200 0.3648 0.3648 0.1624 0.1702 0.1741 0.1864
0.1864 0.2301 0.2301 0.3010 0.3010 0.2745 0.2367 0.2367 0.2509 0.2509
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.94240410
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404370.98578959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66431717
PAW double counting = 61897.31221465 -60276.45562776
entropy T*S EENTRO = -0.00017493
eigenvalues EBANDS = -2588.24916466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.12894690 eV
energy without entropy = -409.12877197 energy(sigma->0) = -409.12888859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10962
total energy-change (2. order) : 0.1619098E-01 (-0.1399899E-03)
number of electron 674.0000008 magnetization 0.1670753
augmentation part 200.1865134 magnetization 0.1907220
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.135652 electrons x Angstroem
Tr[quadrupol] -14405.398022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction 7.206361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10329E+00 rms(broyden)= 0.10329E+00
rms(prec ) = 0.10558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8563
7.0933 3.7609 2.0144 2.0144 1.4699 1.4699 1.6822 1.4104 1.4104 1.1396
0.4026 0.6913 0.6913 0.7481 0.7481 0.6787 0.6173 0.6173 0.5978 0.5978
0.4991 0.4301 0.4301 0.4233 0.3430 0.3430 0.2406 0.2406 0.1603 0.1890
0.1890 0.1707 0.1742 0.1820 0.2981 0.2981 0.2746 0.2279 0.2441 0.2532
0.2499 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.85811556
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404371.62754242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67777204
PAW double counting = 61898.72001747 -60277.86382062
entropy T*S EENTRO = -0.00019646
eigenvalues EBANDS = -2587.51997559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.11275591 eV
energy without entropy = -409.11255945 energy(sigma->0) = -409.11269043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14889
total energy-change (2. order) : 0.1209066E+00 (-0.2098760E-01)
number of electron 674.0000008 magnetization 0.1434581
augmentation part 200.1912594 magnetization 0.1355551
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.135003 electrons x Angstroem
Tr[quadrupol] -14405.295699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction 7.171897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87834E-01 rms(broyden)= 0.87807E-01
rms(prec ) = 0.89047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8897
7.1160 4.1822 2.0434 2.0434 1.7890 1.7890 1.6896 1.4303 1.4303 1.3423
0.5496 0.8068 0.8068 0.6737 0.6737 0.6632 0.6632 0.7204 0.7204 0.5015
0.5015 0.4724 0.4724 0.4449 0.3393 0.3393 0.3517 0.3368 0.1635 0.1743
0.1725 0.1927 0.1927 0.2019 0.2019 0.3003 0.2313 0.2313 0.2861 0.2704
0.2447 0.2512 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.82365658
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404371.07666952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70407438
PAW double counting = 61901.61285036 -60280.74514256
entropy T*S EENTRO = -0.00016798
eigenvalues EBANDS = -2587.95332472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.99184936 eV
energy without entropy = -408.99168139 energy(sigma->0) = -408.99179337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15425
total energy-change (2. order) : 0.4308541E+00 (-0.1058413E+00)
number of electron 674.0000008 magnetization 0.2070768
augmentation part 200.2104867 magnetization 0.1613393
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.139853 electrons x Angstroem
Tr[quadrupol] -14404.983117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000572 eV
added-field ion interaction 7.429528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73307E-01 rms(broyden)= 0.73237E-01
rms(prec ) = 0.73697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8785
6.9565 4.3504 2.3141 2.3141 1.6964 1.5179 1.5179 1.3889 1.3889 1.3663
0.7016 0.8018 0.8018 0.6447 0.6447 0.7029 0.7029 0.7205 0.7205 0.5389
0.5389 0.4805 0.4805 0.4334 0.3152 0.3152 0.3467 0.3467 0.2030 0.2030
0.1638 0.1846 0.1846 0.1731 0.1734 0.2986 0.2883 0.2766 0.2569 0.2272
0.2423 0.2423 0.2364 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.08124865
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404366.22820948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87877779
PAW double counting = 61896.82772440 -60275.90941284
entropy T*S EENTRO = -0.00036321
eigenvalues EBANDS = -2592.85363471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.56099530 eV
energy without entropy = -408.56063209 energy(sigma->0) = -408.56087423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16230
total energy-change (2. order) : 0.9270499E+00 (-0.1528372E+00)
number of electron 674.0000008 magnetization 0.0008689
augmentation part 200.2110649 magnetization -0.0845980
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.127460 electrons x Angstroem
Tr[quadrupol] -14405.019039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction 7.151481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77072E-01 rms(broyden)= 0.76985E-01
rms(prec ) = 0.77550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8164
5.2896 5.2896 1.0238 1.5240 1.4253 1.4253 1.3310 1.3310 1.3307 1.1417
0.7258 0.7258 0.8766 0.8766 0.6955 0.4383 0.4383 0.5265 0.5075 0.5075
0.4505 0.2429 0.2429 0.3685 0.3685 0.2740 0.2740 0.1612 0.1781 0.1781
0.1703 0.1804 0.3085 0.2924 0.2924 0.2255 0.2734 0.2470 0.2470 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.80329836
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404369.43765233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43994163
PAW double counting = 61904.58743821 -60283.62011250
entropy T*S EENTRO = -0.00035394
eigenvalues EBANDS = -2589.04937898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.63394543 eV
energy without entropy = -407.63359149 energy(sigma->0) = -407.63382745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14568
total energy-change (2. order) :-0.3858614E+00 (-0.7752069E-02)
number of electron 674.0000008 magnetization 0.1612894
augmentation part 200.2182113 magnetization 0.1271082
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.136546 electrons x Angstroem
Tr[quadrupol] -14404.993578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000545 eV
added-field ion interaction 7.661274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70585E-01 rms(broyden)= 0.70582E-01
rms(prec ) = 0.71125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
5.3117 5.3117 1.7389 1.7389 0.9262 1.5152 1.2878 1.2878 1.3198 1.1406
0.8771 0.8771 0.6832 0.6832 0.6844 0.4211 0.4211 0.3215 0.3215 0.5063
0.5063 0.5186 0.4775 0.3741 0.3741 0.2542 0.2542 0.1642 0.1710 0.1799
0.2002 0.2002 0.2846 0.2846 0.3038 0.2089 0.2840 0.2690 0.2414 0.2548
0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.31302115
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404366.73700987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13960224
PAW double counting = 61895.53349154 -60274.58624183
entropy T*S EENTRO = -0.00033374
eigenvalues EBANDS = -2592.32521044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.01980683 eV
energy without entropy = -408.01947309 energy(sigma->0) = -408.01969558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15565
total energy-change (2. order) : 0.6134340E+00 (-0.1831333E-01)
number of electron 674.0000008 magnetization 0.1462749
augmentation part 200.2124482 magnetization 0.0652409
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.131360 electrons x Angstroem
Tr[quadrupol] -14404.946092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000505 eV
added-field ion interaction 7.370282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80920E-01 rms(broyden)= 0.80904E-01
rms(prec ) = 0.81267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8283
5.5112 5.5112 1.7145 1.5315 1.5315 1.5638 1.3448 1.3448 1.3198 1.1419
0.8641 0.8641 0.6349 0.6349 0.6836 0.5777 0.5777 0.5281 0.5281 0.4522
0.4522 0.3009 0.3009 0.2550 0.2550 0.3740 0.3740 0.3272 0.3272 0.1867
0.1867 0.1670 0.1707 0.1816 0.2345 0.2345 0.2938 0.2850 0.2689 0.2605
0.2497 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.02206960
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404368.55531034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62968801
PAW double counting = 61903.65201983 -60282.67601717
entropy T*S EENTRO = -0.00036075
eigenvalues EBANDS = -2590.12133613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.40637283 eV
energy without entropy = -407.40601208 energy(sigma->0) = -407.40625258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16188
total energy-change (2. order) : 0.8442722E+00 (-0.1903155E-01)
number of electron 674.0000008 magnetization 0.1352914
augmentation part 200.2081081 magnetization 0.0455177
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.121486 electrons x Angstroem
Tr[quadrupol] -14404.988965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction 7.178742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10086E+00 rms(broyden)= 0.10084E+00
rms(prec ) = 0.10131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8323
5.5463 5.5463 2.5050 1.4376 1.4376 1.5770 1.3432 1.3432 1.3172 1.1375
0.8819 0.8819 0.6565 0.6565 0.6041 0.6041 0.6685 0.0790 0.5398 0.5398
0.4722 0.4722 0.3632 0.3632 0.3661 0.3661 0.3280 0.3280 0.2133 0.2133
0.1634 0.1821 0.1821 0.1712 0.1823 0.2971 0.2971 0.2904 0.2268 0.2695
0.2433 0.2433 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.83060284
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404371.32934601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33445273
PAW double counting = 61910.51863941 -60289.51272333
entropy T*S EENTRO = -0.00037339
eigenvalues EBANDS = -2587.04622705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.56210068 eV
energy without entropy = -406.56172730 energy(sigma->0) = -406.56197622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13586
total energy-change (2. order) :-0.3609407E+00 (-0.2813036E-02)
number of electron 674.0000008 magnetization 0.0841977
augmentation part 200.2094346 magnetization 0.0017456
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.124025 electrons x Angstroem
Tr[quadrupol] -14405.000785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction 7.698831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91278E-01 rms(broyden)= 0.91277E-01
rms(prec ) = 0.91745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8334
5.4860 5.4860 2.5793 1.5354 1.5354 1.5637 1.2836 1.2836 1.3321 1.0939
0.6848 0.6848 0.8892 0.8892 0.2649 0.6794 0.6794 0.6673 0.4033 0.4033
0.5524 0.5176 0.5176 0.4524 0.4524 0.3448 0.3448 0.3645 0.2380 0.2380
0.1625 0.1703 0.1703 0.1816 0.1914 0.1914 0.3035 0.3035 0.2908 0.2735
0.2341 0.2475 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.35067359
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404370.16487202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03008123
PAW double counting = 61908.01727638 -60287.02378426
entropy T*S EENTRO = -0.00038929
eigenvalues EBANDS = -2588.77490111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.92304137 eV
energy without entropy = -406.92265207 energy(sigma->0) = -406.92291160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16904
total energy-change (2. order) :-0.1302938E+01 (-0.7732817E-01)
number of electron 674.0000008 magnetization 0.0014769
augmentation part 200.2170570 magnetization -0.0481284
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.139289 electrons x Angstroem
Tr[quadrupol] -14404.938567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000568 eV
added-field ion interaction 8.646363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63087E-01 rms(broyden)= 0.63001E-01
rms(prec ) = 0.63546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7717
5.7461 2.7250 1.6495 1.4930 1.4930 1.4345 1.4345 0.6434 1.1993 0.8502
0.8502 0.8805 0.8805 0.7706 0.5922 0.5922 0.6467 0.6048 0.3729 0.3729
0.4901 0.4901 0.4421 0.3377 0.3377 0.3516 0.1313 0.2480 0.2480 0.1638
0.1718 0.1900 0.1900 0.2994 0.2994 0.2212 0.2703 0.2459 0.2512 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.29808804
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404364.84493263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99288536
PAW double counting = 61898.03808697 -60277.10080132
entropy T*S EENTRO = -0.00040708
eigenvalues EBANDS = -2595.25177271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.22597926 eV
energy without entropy = -408.22557218 energy(sigma->0) = -408.22584357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16928
total energy-change (2. order) :-0.9085210E+00 (-0.3121227E+00)
number of electron 674.0000008 magnetization -0.0702894
augmentation part 200.2118399 magnetization -0.0701539
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.149684 electrons x Angstroem
Tr[quadrupol] -14404.945556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000655 eV
added-field ion interaction 9.291593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81276E-01 rms(broyden)= 0.81070E-01
rms(prec ) = 0.82300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7644
6.0265 2.7525 1.4838 1.4838 0.9894 0.9894 1.4219 1.4219 1.1966 0.8599
0.8599 0.8861 0.8861 0.6076 0.6076 0.7738 0.6949 0.6323 0.4521 0.4521
0.4993 0.4993 0.4622 0.3457 0.3457 0.3488 0.1555 0.1555 0.1624 0.1727
0.1727 0.1834 0.2565 0.2565 0.2979 0.2979 0.2227 0.2678 0.2560 0.2560
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.94323012
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404361.39964292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56336018
PAW double counting = 61889.92227668 -60269.02059966
entropy T*S EENTRO = -0.00040578
eigenvalues EBANDS = -2599.78559297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.13450025 eV
energy without entropy = -409.13409447 energy(sigma->0) = -409.13436499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17286
total energy-change (2. order) :-0.1583857E+00 (-0.5909687E-01)
number of electron 674.0000008 magnetization -0.0628803
augmentation part 200.2188780 magnetization -0.0242263
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.159914 electrons x Angstroem
Tr[quadrupol] -14405.049596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000748 eV
added-field ion interaction 14.697924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93101E-01 rms(broyden)= 0.92859E-01
rms(prec ) = 0.93762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7816
6.0217 2.7539 2.1219 2.1219 1.4009 1.4009 1.4144 1.4144 1.2137 0.8455
0.8455 0.7570 0.7570 0.8485 0.7156 0.6408 0.5151 0.5151 0.5229 0.5229
0.2718 0.2718 0.4692 0.0966 0.0966 0.3448 0.3448 0.3547 0.2481 0.2481
0.1624 0.1722 0.1784 0.1784 0.1814 0.2984 0.2984 0.2270 0.2676 0.2591
0.2591 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.34946867
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404354.06580121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42283999
PAW double counting = 61879.34041656 -60258.42488419
entropy T*S EENTRO = -0.00035316
eigenvalues EBANDS = -2612.55744677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29288599 eV
energy without entropy = -409.29253284 energy(sigma->0) = -409.29276827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16371
total energy-change (2. order) :-0.5813156E-01 (-0.9203135E-02)
number of electron 674.0000008 magnetization -0.0761715
augmentation part 200.2247852 magnetization -0.0245498
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.166517 electrons x Angstroem
Tr[quadrupol] -14405.155791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000811 eV
added-field ion interaction 17.788866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99296E-01 rms(broyden)= 0.99186E-01
rms(prec ) = 0.10048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
6.0413 2.7403 2.7403 2.7461 1.3844 1.3844 1.4336 1.4336 1.2303 0.8500
0.8500 0.8452 0.7242 0.7242 0.7380 0.0834 0.6324 0.5510 0.5510 0.5112
0.5112 0.3340 0.3340 0.4695 0.0879 0.3560 0.3324 0.3324 0.1577 0.1577
0.1636 0.1730 0.1730 0.1802 0.3117 0.3117 0.2296 0.2419 0.2419 0.2742
0.2742 0.2645 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.44034725
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404350.80365390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35451822
PAW double counting = 61873.37404213 -60252.45087588
entropy T*S EENTRO = -0.00040709
eigenvalues EBANDS = -2618.90786240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35101755 eV
energy without entropy = -409.35061047 energy(sigma->0) = -409.35088186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12538
total energy-change (2. order) : 0.1239456E-01 (-0.2450654E-03)
number of electron 674.0000008 magnetization -0.0608474
augmentation part 200.2206759 magnetization -0.0076087
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.161835 electrons x Angstroem
Tr[quadrupol] -14405.218595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000766 eV
added-field ion interaction 18.737354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98656E-01 rms(broyden)= 0.98655E-01
rms(prec ) = 0.99404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8090
6.1469 2.8183 2.8183 2.7055 1.1477 1.1477 1.3918 1.3918 1.3340 1.0345
1.0345 0.8764 0.8764 0.9180 0.2435 0.7460 0.4923 0.4923 0.5923 0.4701
0.4701 0.5171 0.5171 0.4328 0.4328 0.3686 0.1384 0.1781 0.1781 0.1609
0.1738 0.1738 0.1963 0.1963 0.3196 0.3196 0.2760 0.2760 0.3021 0.2392
0.2586 0.2586 0.2586 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.38888033
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404351.46116960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36951678
PAW double counting = 61875.14835856 -60254.22824189
entropy T*S EENTRO = -0.00039622
eigenvalues EBANDS = -2619.19844506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33862299 eV
energy without entropy = -409.33822677 energy(sigma->0) = -409.33849092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12899
total energy-change (2. order) :-0.1930208E-02 (-0.3147465E-03)
number of electron 674.0000008 magnetization -0.0900606
augmentation part 200.2268085 magnetization -0.0429652
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.163602 electrons x Angstroem
Tr[quadrupol] -14405.204244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000783 eV
added-field ion interaction 19.429965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10586E+00 rms(broyden)= 0.10586E+00
rms(prec ) = 0.10731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7303
4.8117 1.7542 1.5615 1.5615 1.4302 1.4302 1.4201 1.1908 1.1908 0.4651
0.4651 0.9632 0.9311 0.9311 0.7192 0.7192 0.5897 0.5897 0.5183 0.5183
0.4926 0.4926 0.1219 0.1219 0.2768 0.2768 0.3658 0.3349 0.3349 0.3322
0.1641 0.1735 0.1813 0.1961 0.2921 0.2921 0.2225 0.2440 0.2614 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.08147432
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404350.27477557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35480596
PAW double counting = 61873.24953538 -60252.33216427
entropy T*S EENTRO = -0.00039124
eigenvalues EBANDS = -2621.06191189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34055320 eV
energy without entropy = -409.34016196 energy(sigma->0) = -409.34042279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17503
total energy-change (2. order) : 0.4185763E+00 (-0.1124220E+00)
number of electron 674.0000008 magnetization -0.1103868
augmentation part 200.2322785 magnetization -0.1069523
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.141546 electrons x Angstroem
Tr[quadrupol] -14405.202486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000586 eV
added-field ion interaction 17.232913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86108E-01 rms(broyden)= 0.85683E-01
rms(prec ) = 0.87483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7387
4.9447 2.1607 1.7360 1.7360 1.4177 1.4177 1.4345 1.1333 1.1333 0.4935
0.4935 0.9836 0.9319 0.9319 0.7053 0.7053 0.5413 0.5413 0.5970 0.5970
0.5090 0.4667 0.1346 0.1346 0.2628 0.2628 0.3657 0.3344 0.3344 0.3337
0.2917 0.2917 0.1644 0.1682 0.1910 0.1910 0.1943 0.2801 0.2686 0.2447
0.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.88461987
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404356.56342267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53731020
PAW double counting = 61885.27046709 -60264.37536845
entropy T*S EENTRO = -0.00026427
eigenvalues EBANDS = -2612.31819279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.92197691 eV
energy without entropy = -408.92171264 energy(sigma->0) = -408.92188882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16286
total energy-change (2. order) : 0.8358468E+00 (-0.3413817E+00)
number of electron 674.0000008 magnetization -0.1348057
augmentation part 200.2509925 magnetization -0.1579990
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.134642 electrons x Angstroem
Tr[quadrupol] -14405.183393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction 16.392311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11359E+00 rms(broyden)= 0.11342E+00
rms(prec ) = 0.11773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7572
5.0399 3.2587 1.7536 1.7536 1.5004 1.3981 1.3981 1.1096 1.1096 0.4945
0.4945 1.0205 0.9541 0.9541 0.6986 0.6986 0.5354 0.5354 0.6229 0.5719
0.5719 0.4871 0.1044 0.1044 0.2030 0.2030 0.3768 0.3566 0.3089 0.3089
0.1641 0.1692 0.1815 0.1957 0.3127 0.3016 0.2242 0.2688 0.2688 0.2453
0.2802 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.04407282
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404358.11208943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82486523
PAW double counting = 61887.34348785 -60266.40705935
entropy T*S EENTRO = -0.00031033
eigenvalues EBANDS = -2609.42197104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.08613014 eV
energy without entropy = -408.08581981 energy(sigma->0) = -408.08602670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16762
total energy-change (2. order) : 0.6576419E+00 (-0.6522688E-01)
number of electron 674.0000008 magnetization -0.1602450
augmentation part 200.2340939 magnetization -0.1802842
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.123131 electrons x Angstroem
Tr[quadrupol] -14405.174306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000444 eV
added-field ion interaction 14.990860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11230E+00 rms(broyden)= 0.11226E+00
rms(prec ) = 0.11347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7554
5.2921 2.6719 1.9236 1.9236 1.1238 1.3865 1.3865 1.4021 1.0503 1.0503
0.3306 1.0256 0.9491 0.9491 0.7809 0.7809 0.6273 0.5042 0.5042 0.5763
0.5763 0.5092 0.1128 0.1128 0.2280 0.2280 0.3954 0.3640 0.3414 0.3414
0.1597 0.1641 0.1856 0.1856 0.1920 0.3081 0.3016 0.2611 0.2611 0.2762
0.2709 0.2442 0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.64270860
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404361.62464109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57179879
PAW double counting = 61893.76069933 -60272.78629623
entropy T*S EENTRO = -0.00027037
eigenvalues EBANDS = -2604.63536139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.42848825 eV
energy without entropy = -407.42821788 energy(sigma->0) = -407.42839812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16727
total energy-change (2. order) : 0.1387156E+01 (-0.2748430E-01)
number of electron 674.0000008 magnetization -0.1393043
augmentation part 200.2296584 magnetization -0.1679450
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.113798 electrons x Angstroem
Tr[quadrupol] -14405.023756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction 10.798810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15677E+00 rms(broyden)= 0.15674E+00
rms(prec ) = 0.15734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
5.3272 2.3481 2.3481 1.7619 1.7619 1.4013 1.4013 1.3476 1.0033 1.0033
1.0883 0.9341 0.9341 0.3933 0.3933 0.7563 0.7563 0.6700 0.5162 0.5162
0.5877 0.5877 0.5188 0.1048 0.1048 0.2183 0.2183 0.3969 0.3800 0.3375
0.3375 0.1641 0.1619 0.1809 0.1994 0.2376 0.2376 0.3116 0.2949 0.2949
0.2158 0.2686 0.2439 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.45072328
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404365.66135812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74973396
PAW double counting = 61898.92644047 -60277.89701586
entropy T*S EENTRO = -0.00022428
eigenvalues EBANDS = -2596.25250630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.04133273 eV
energy without entropy = -406.04110845 energy(sigma->0) = -406.04125797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16369
total energy-change (2. order) :-0.1434662E+01 (-0.2707463E-01)
number of electron 674.0000008 magnetization -0.1879711
augmentation part 200.2334014 magnetization -0.2081645
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.127663 electrons x Angstroem
Tr[quadrupol] -14405.060533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000477 eV
added-field ion interaction 14.019025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10968E+00 rms(broyden)= 0.10967E+00
rms(prec ) = 0.11105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7947
6.0868 2.6801 2.6801 1.5633 1.2352 1.2352 1.2300 1.2300 1.1467 0.9192
0.9192 0.4389 0.4389 0.8533 0.7425 0.7425 0.7122 0.5765 0.5765 0.5656
0.4837 0.0652 0.3020 0.3020 0.3657 0.3657 0.3740 0.1132 0.3017 0.3017
0.1632 0.2894 0.2783 0.2501 0.2501 0.1764 0.1878 0.2236 0.2104 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.67084039
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404360.68725219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52737111
PAW double counting = 61894.30739000 -60273.33493867
entropy T*S EENTRO = -0.00026395
eigenvalues EBANDS = -2604.60201552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.47599470 eV
energy without entropy = -407.47573076 energy(sigma->0) = -407.47590672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14593
total energy-change (2. order) :-0.2472616E+00 (-0.6133721E-03)
number of electron 674.0000008 magnetization -0.1695501
augmentation part 200.2255628 magnetization -0.1868114
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.130917 electrons x Angstroem
Tr[quadrupol] -14404.966092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction 15.157650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85463E-01 rms(broyden)= 0.85461E-01
rms(prec ) = 0.86391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8120
6.5967 2.8892 2.8892 1.5280 1.2122 1.2122 1.3702 1.1907 1.1907 0.9513
0.9513 0.4600 0.4600 0.8119 0.7914 0.7914 0.5986 0.5986 0.6002 0.4804
0.4804 0.4922 0.0654 0.4571 0.3074 0.3074 0.1120 0.3410 0.1655 0.2460
0.2460 0.1816 0.3077 0.2904 0.2904 0.2824 0.2123 0.2123 0.2247 0.2509
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.80944077
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404359.02709402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33363502
PAW double counting = 61901.81928950 -60280.85590393
entropy T*S EENTRO = -0.00036659
eigenvalues EBANDS = -2607.44513114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.72325628 eV
energy without entropy = -407.72288969 energy(sigma->0) = -407.72313408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16872
total energy-change (2. order) :-0.1565711E+01 (-0.4463852E+00)
number of electron 674.0000008 magnetization -0.1571445
augmentation part 200.2126673 magnetization -0.1454545
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.148438 electrons x Angstroem
Tr[quadrupol] -14404.873859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000645 eV
added-field ion interaction 17.629059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70583E-01 rms(broyden)= 0.70310E-01
rms(prec ) = 0.71128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8236
6.7476 3.0570 3.0570 1.8511 1.2403 1.2403 1.3876 1.2008 1.2008 0.9780
0.9780 0.9393 0.4522 0.4522 0.7550 0.7550 0.6077 0.6077 0.6177 0.4889
0.4889 0.4754 0.4754 0.0670 0.1071 0.2675 0.2675 0.1650 0.2468 0.2468
0.3503 0.3281 0.3281 0.1849 0.2931 0.2931 0.2144 0.2144 0.2162 0.2614
0.2438 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.28070683
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404352.96006002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45393733
PAW double counting = 61899.25308250 -60278.34990310
entropy T*S EENTRO = -0.00036432
eigenvalues EBANDS = -2616.60924029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28896696 eV
energy without entropy = -409.28860264 energy(sigma->0) = -409.28884552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15083
total energy-change (2. order) :-0.4134012E-01 (-0.2037648E-01)
number of electron 674.0000008 magnetization -0.1307752
augmentation part 200.1985258 magnetization -0.1073373
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.149287 electrons x Angstroem
Tr[quadrupol] -14404.880298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction 18.175274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84539E-01 rms(broyden)= 0.84474E-01
rms(prec ) = 0.85688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
7.9738 3.1274 3.1274 1.6080 1.6080 1.2703 1.2703 1.1820 1.1820 0.9263
0.9263 0.8986 0.4205 0.4205 0.7761 0.7761 0.6362 0.6362 0.6559 0.5909
0.5909 0.0562 0.4694 0.4297 0.4297 0.3023 0.3023 0.1070 0.3596 0.2434
0.2434 0.1655 0.3194 0.3194 0.2929 0.2929 0.1848 0.2047 0.2047 0.2164
0.2600 0.2442 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.82691424
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404352.67907916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42884674
PAW double counting = 61900.97070811 -60280.06410814
entropy T*S EENTRO = -0.00037010
eigenvalues EBANDS = -2617.45609288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33030708 eV
energy without entropy = -409.32993698 energy(sigma->0) = -409.33018371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17348
total energy-change (2. order) :-0.1477149E+00 (-0.3038355E-01)
number of electron 674.0000008 magnetization -0.1130625
augmentation part 200.2079363 magnetization -0.0756223
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.163732 electrons x Angstroem
Tr[quadrupol] -14404.834015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000784 eV
added-field ion interaction 19.933938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72635E-01 rms(broyden)= 0.72358E-01
rms(prec ) = 0.72862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
7.7981 2.5721 2.5721 1.7598 1.7598 1.0214 1.0214 0.6388 0.6388 1.1820
1.1820 0.9552 0.9552 0.7809 0.7809 0.8987 0.7820 0.7820 0.6556 0.5817
0.5817 0.0618 0.4691 0.4246 0.4246 0.1048 0.3429 0.3429 0.3673 0.2455
0.2455 0.1649 0.1834 0.1834 0.3065 0.3065 0.2504 0.2504 0.2112 0.2112
0.2860 0.2412 0.2622 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.58544646
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404347.31503113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29629351
PAW double counting = 61893.89610315 -60272.97668512
entropy T*S EENTRO = -0.00047923
eigenvalues EBANDS = -2624.60654372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47802198 eV
energy without entropy = -409.47754274 energy(sigma->0) = -409.47786223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16712
total energy-change (2. order) :-0.6131377E-01 (-0.5758983E-02)
number of electron 674.0000008 magnetization -0.1060006
augmentation part 200.2152100 magnetization -0.0589278
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.175314 electrons x Angstroem
Tr[quadrupol] -14404.782084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000899 eV
added-field ion interaction 21.344051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65856E-01 rms(broyden)= 0.65596E-01
rms(prec ) = 0.66121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8255
7.2300 2.7211 2.7211 1.6846 1.6846 1.0298 1.0298 1.2304 1.2304 0.9751
0.9751 0.7730 0.7730 0.8376 0.6689 0.6689 0.5961 0.5150 0.5150 0.4676
0.4158 0.0786 0.0966 0.0966 0.1667 0.1667 0.3553 0.3361 0.3361 0.1651
0.2917 0.2917 0.1819 0.2465 0.2465 0.2092 0.2092 0.2942 0.2542 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.99544467
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404343.18142657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21640577
PAW double counting = 61890.82612587 -60269.89503868
entropy T*S EENTRO = -0.00057943
eigenvalues EBANDS = -2630.14314150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.53933575 eV
energy without entropy = -409.53875632 energy(sigma->0) = -409.53914261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13961
total energy-change (2. order) :-0.1106355E-01 (-0.5122025E-03)
number of electron 674.0000008 magnetization -0.0992936
augmentation part 200.2170899 magnetization -0.0495981
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.182110 electrons x Angstroem
Tr[quadrupol] -14404.733853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000970 eV
added-field ion interaction 22.171395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62056E-01 rms(broyden)= 0.61982E-01
rms(prec ) = 0.62543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8258
7.4166 2.7389 2.7389 1.7157 1.7157 1.0630 1.0630 1.2377 1.2377 0.9939
0.9939 0.7826 0.7826 0.8326 0.6826 0.6826 0.5654 0.5654 0.4796 0.4796
0.0668 0.0668 0.4314 0.1651 0.1651 0.3617 0.3535 0.3535 0.3218 0.3218
0.1294 0.3102 0.2459 0.2459 0.1665 0.1838 0.2096 0.2096 0.2814 0.2555
0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.82271696
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404340.84158965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19793237
PAW double counting = 61889.49994583 -60268.56070024
entropy T*S EENTRO = -0.00057599
eigenvalues EBANDS = -2633.31100268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55039929 eV
energy without entropy = -409.54982331 energy(sigma->0) = -409.55020730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11405
total energy-change (2. order) :-0.2482265E-02 (-0.5300724E-04)
number of electron 674.0000008 magnetization -0.0898205
augmentation part 200.2180193 magnetization -0.0404754
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.183677 electrons x Angstroem
Tr[quadrupol] -14404.738295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000987 eV
added-field ion interaction 22.362240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61206E-01 rms(broyden)= 0.61194E-01
rms(prec ) = 0.61897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8189
7.6228 2.5251 2.5251 1.7138 1.7138 1.1907 1.1907 1.2355 1.2355 1.0149
1.0149 0.7939 0.7939 0.8183 0.6483 0.6483 0.6148 0.6148 0.5349 0.0531
0.4212 0.4212 0.1897 0.1897 0.4012 0.1172 0.3633 0.3633 0.3150 0.3150
0.2656 0.2656 0.3083 0.2076 0.2076 0.1679 0.1832 0.1890 0.2767 0.2252
0.2554 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.01354561
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404340.60017244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19325733
PAW double counting = 61889.01617522 -60268.07552161
entropy T*S EENTRO = -0.00060834
eigenvalues EBANDS = -2633.74243145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55288156 eV
energy without entropy = -409.55227322 energy(sigma->0) = -409.55267878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13700
total energy-change (2. order) :-0.9907223E-02 (-0.2529281E-03)
number of electron 674.0000008 magnetization -0.0920000
augmentation part 200.2203785 magnetization -0.0428126
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.188130 electrons x Angstroem
Tr[quadrupol] -14404.722946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001035 eV
added-field ion interaction 22.904392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57377E-01 rms(broyden)= 0.57352E-01
rms(prec ) = 0.58418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8412
7.6720 3.3360 3.3360 1.7913 1.7913 1.0530 1.0530 1.2386 1.2386 1.0324
1.0324 0.7470 0.7470 0.8182 0.6340 0.6340 0.6032 0.6032 0.5071 0.5071
0.5456 0.0352 0.0548 0.0776 0.4016 0.4016 0.3997 0.1782 0.1782 0.2931
0.2931 0.1667 0.1840 0.2355 0.2355 0.1981 0.3141 0.3141 0.2182 0.2982
0.2770 0.2554 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.55564906
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404339.45805609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18007680
PAW double counting = 61888.67413826 -60267.72981512
entropy T*S EENTRO = -0.00064397
eigenvalues EBANDS = -2635.42701184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56278878 eV
energy without entropy = -409.56214481 energy(sigma->0) = -409.56257413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9253
total energy-change (2. order) : 0.2563954E-02 (-0.1415855E-04)
number of electron 674.0000008 magnetization -0.0884823
augmentation part 200.2203392 magnetization -0.0388839
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.187352 electrons x Angstroem
Tr[quadrupol] -14404.727352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001027 eV
added-field ion interaction 22.809679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58809E-01 rms(broyden)= 0.58809E-01
rms(prec ) = 0.59850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8414
7.6699 3.2527 3.2527 1.8155 1.8155 1.0783 1.0783 1.2457 1.2457 1.0324
1.0324 0.7872 0.7872 0.5270 0.5270 0.8138 0.7276 0.6369 0.6369 0.5504
0.5504 0.5162 0.5162 0.0729 0.1478 0.1478 0.1227 0.1227 0.3873 0.3794
0.3029 0.3029 0.1661 0.1827 0.2040 0.2040 0.2461 0.2461 0.3225 0.3032
0.2403 0.2552 0.2869 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.46094443
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404339.67328824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18254924
PAW double counting = 61888.57566837 -60267.63187003
entropy T*S EENTRO = -0.00063797
eigenvalues EBANDS = -2635.11646475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56022483 eV
energy without entropy = -409.55958686 energy(sigma->0) = -409.56001217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9180
total energy-change (2. order) :-0.2006009E-02 (-0.1309559E-04)
number of electron 674.0000008 magnetization -0.1200704
augmentation part 200.2210985 magnetization -0.0708155
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.188561 electrons x Angstroem
Tr[quadrupol] -14404.726372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001040 eV
added-field ion interaction 22.956861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58469E-01 rms(broyden)= 0.58468E-01
rms(prec ) = 0.59674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7915
5.5541 2.1824 2.1824 2.2257 2.2257 1.1211 1.1211 1.2595 1.2595 0.7823
0.7823 0.7879 0.7879 0.8317 0.8085 0.8085 0.6735 0.5260 0.5260 0.5179
0.0512 0.0512 0.4339 0.4339 0.1752 0.1752 0.1441 0.2977 0.2977 0.3032
0.3032 0.3058 0.1691 0.1973 0.1973 0.1876 0.2756 0.2257 0.2257 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.60811339
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404339.39347790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17856165
PAW double counting = 61888.29049274 -60267.34567787
entropy T*S EENTRO = -0.00065865
eigenvalues EBANDS = -2635.54245833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56223084 eV
energy without entropy = -409.56157219 energy(sigma->0) = -409.56201129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15913
total energy-change (2. order) : 0.2161245E-01 (-0.8618530E-03)
number of electron 674.0000008 magnetization -0.1149277
augmentation part 200.2156108 magnetization -0.0652499
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.181692 electrons x Angstroem
Tr[quadrupol] -14404.719188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000966 eV
added-field ion interaction 22.120618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65151E-01 rms(broyden)= 0.65099E-01
rms(prec ) = 0.65580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7652
5.3376 2.4721 2.4721 0.9699 0.9699 1.2272 1.2272 1.4242 1.4242 1.2668
1.2668 0.7018 0.7018 0.8578 0.7808 0.7808 0.8019 0.5506 0.5506 0.5562
0.0564 0.0667 0.4143 0.4143 0.1668 0.1668 0.1446 0.3522 0.3199 0.3199
0.3174 0.1680 0.2069 0.2069 0.1875 0.2148 0.2411 0.2411 0.2750 0.2750
0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.77194490
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404340.90443265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20526611
PAW double counting = 61889.63071754 -60268.68976406
entropy T*S EENTRO = -0.00059847
eigenvalues EBANDS = -2633.19662588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54061839 eV
energy without entropy = -409.54001992 energy(sigma->0) = -409.54041890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15328
total energy-change (2. order) :-0.2271549E-01 (-0.5819571E-03)
number of electron 674.0000008 magnetization -0.1134451
augmentation part 200.2214939 magnetization -0.0615869
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.189771 electrons x Angstroem
Tr[quadrupol] -14404.688786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001054 eV
added-field ion interaction 23.104149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61214E-01 rms(broyden)= 0.61190E-01
rms(prec ) = 0.62432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7830
5.1340 2.6917 2.6917 1.7740 1.7740 1.3590 1.3590 1.2407 1.2407 0.7851
0.7851 1.0814 0.8518 0.8081 0.8081 0.6730 0.6730 0.5565 0.5317 0.5317
0.0680 0.0680 0.1723 0.1723 0.4258 0.4258 0.4312 0.4312 0.1442 0.3186
0.3186 0.1691 0.1873 0.1873 0.2062 0.2062 0.2295 0.2708 0.2708 0.2639
0.2881 0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.75538795
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404338.49057646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17207982
PAW double counting = 61887.86252660 -60266.91574237
entropy T*S EENTRO = -0.00063656
eigenvalues EBANDS = -2636.58924697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56333388 eV
energy without entropy = -409.56269731 energy(sigma->0) = -409.56312169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15046
total energy-change (2. order) :-0.1003754E-01 (-0.3981175E-03)
number of electron 674.0000008 magnetization -0.1091719
augmentation part 200.2248556 magnetization -0.0558477
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.195857 electrons x Angstroem
Tr[quadrupol] -14404.655303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001122 eV
added-field ion interaction 23.845148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59026E-01 rms(broyden)= 0.58986E-01
rms(prec ) = 0.60743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8243
5.7583 3.6209 3.6209 1.7514 1.7514 1.7250 0.6660 0.6660 1.1661 1.1661
0.8795 0.8795 1.0023 1.0023 0.8120 0.6609 0.6609 0.7339 0.0024 0.5279
0.5279 0.5190 0.5190 0.0547 0.4447 0.4140 0.1387 0.1796 0.1796 0.1880
0.1880 0.3200 0.3200 0.3170 0.2707 0.2707 0.2820 0.2680 0.2326 0.1712
0.2005 0.2005 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.49631871
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404336.69072887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15587686
PAW double counting = 61887.50765207 -60266.55584955
entropy T*S EENTRO = -0.00071419
eigenvalues EBANDS = -2639.12880055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57337142 eV
energy without entropy = -409.57265723 energy(sigma->0) = -409.57313336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12990
total energy-change (2. order) : 0.9383520E-02 (-0.1762413E-03)
number of electron 674.0000008 magnetization -0.1085856
augmentation part 200.2224302 magnetization -0.0563435
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.191335 electrons x Angstroem
Tr[quadrupol] -14404.685965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001071 eV
added-field ion interaction 23.294555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59765E-01 rms(broyden)= 0.59758E-01
rms(prec ) = 0.61148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8447
6.3786 3.9401 3.9401 1.9829 1.9829 1.2705 1.2705 0.9295 0.9295 1.1363
1.1169 1.1169 0.7991 0.7991 0.7040 0.7040 0.3355 0.3355 0.5908 0.5908
0.5091 0.5091 0.1786 0.1786 0.0660 0.0660 0.4132 0.4132 0.3985 0.2757
0.2757 0.3239 0.1594 0.1694 0.1694 0.1855 0.2036 0.2036 0.3077 0.2324
0.2806 0.2645 0.2645 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.94577698
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404338.22704296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17170338
PAW double counting = 61888.29331643 -60267.34604400
entropy T*S EENTRO = -0.00067773
eigenvalues EBANDS = -2637.04389410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56398790 eV
energy without entropy = -409.56331017 energy(sigma->0) = -409.56376199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) : 0.2344929E-02 (-0.2465805E-04)
number of electron 674.0000008 magnetization -0.1353701
augmentation part 200.2215776 magnetization -0.0833731
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.189879 electrons x Angstroem
Tr[quadrupol] -14404.695094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001055 eV
added-field ion interaction 23.117353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59727E-01 rms(broyden)= 0.59724E-01
rms(prec ) = 0.60968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
6.9513 1.5869 1.8675 1.8675 1.9171 1.9171 1.1100 1.1100 1.0033 1.0033
0.9792 0.6766 0.6766 0.8440 0.7217 0.7217 0.2196 0.2196 0.5064 0.4574
0.4574 0.0731 0.2754 0.2754 0.4323 0.4106 0.4106 0.1274 0.1274 0.3159
0.3060 0.1739 0.1739 0.2745 0.2600 0.2600 0.1995 0.2313 0.2313 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.76859107
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404338.70308344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17674756
PAW double counting = 61888.65160816 -60267.70584977
entropy T*S EENTRO = -0.00066816
eigenvalues EBANDS = -2636.39186252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56164297 eV
energy without entropy = -409.56097482 energy(sigma->0) = -409.56142025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15226
total energy-change (2. order) : 0.1770661E-01 (-0.4015219E-03)
number of electron 674.0000008 magnetization -0.1158677
augmentation part 200.2184733 magnetization -0.0603898
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.183754 electrons x Angstroem
Tr[quadrupol] -14404.710127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000988 eV
added-field ion interaction 22.371666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66006E-01 rms(broyden)= 0.65978E-01
rms(prec ) = 0.66645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7897
6.2939 2.3250 2.3250 1.7299 1.7775 1.7775 1.2755 1.2755 0.9666 0.9666
0.9801 0.8541 0.6126 0.6126 0.3205 0.3205 0.6986 0.6986 0.5148 0.5148
0.2878 0.2878 0.4725 0.4152 0.4152 0.4185 0.0801 0.0946 0.2993 0.2993
0.1642 0.1774 0.1774 0.3054 0.1940 0.2153 0.2153 0.2347 0.2618 0.2618
0.2598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.02297108
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404340.08526737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19847581
PAW double counting = 61888.37352899 -60267.43036320
entropy T*S EENTRO = -0.00063611
eigenvalues EBANDS = -2634.26551967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54393636 eV
energy without entropy = -409.54330025 energy(sigma->0) = -409.54372432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15459
total energy-change (2. order) :-0.2274861E-01 (-0.4687817E-03)
number of electron 674.0000008 magnetization -0.1140057
augmentation part 200.2319188 magnetization -0.0564699
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.191000 electrons x Angstroem
Tr[quadrupol] -14404.717555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001067 eV
added-field ion interaction 23.253782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76912E-01 rms(broyden)= 0.76904E-01
rms(prec ) = 0.79324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8291
7.5704 2.6850 2.0574 2.0574 1.9363 1.9363 1.3376 1.3376 0.2593 1.0020
0.9639 0.9639 0.8347 0.7712 0.7712 0.6086 0.6086 0.1044 0.5338 0.4602
0.4602 0.3175 0.3175 0.0899 0.0899 0.4737 0.4160 0.4160 0.4327 0.2816
0.2816 0.1690 0.1690 0.1671 0.3017 0.1957 0.1957 0.2632 0.2632 0.2371
0.2411 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.90500706
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404337.75712026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15606857
PAW double counting = 61883.22586946 -60262.27445689
entropy T*S EENTRO = -0.00062279
eigenvalues EBANDS = -2637.46430423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56668497 eV
energy without entropy = -409.56606218 energy(sigma->0) = -409.56647737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.1002065E-02 (-0.2221622E-04)
number of electron 674.0000008 magnetization -0.1151344
augmentation part 200.2342500 magnetization -0.0566244
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.191327 electrons x Angstroem
Tr[quadrupol] -14404.724210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001071 eV
added-field ion interaction 23.293661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81279E-01 rms(broyden)= 0.81279E-01
rms(prec ) = 0.83997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8123
7.5354 2.1555 2.1555 1.2929 1.2929 1.8507 1.8507 1.3249 1.3249 1.0901
0.9468 0.9468 0.8347 0.7601 0.7601 0.6188 0.6188 0.5000 0.5000 0.4695
0.4695 0.3533 0.3533 0.4319 0.4319 0.0911 0.0911 0.2578 0.2578 0.4018
0.1721 0.1721 0.1657 0.1802 0.1956 0.1956 0.2930 0.2930 0.2892 0.2368
0.2494 0.2494 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.94488279
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404337.59458760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15370591
PAW double counting = 61882.18354617 -60261.23031690
entropy T*S EENTRO = -0.00062553
eigenvalues EBANDS = -2637.66516185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56568290 eV
energy without entropy = -409.56505737 energy(sigma->0) = -409.56547439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12659
total energy-change (2. order) :-0.8292251E-02 (-0.1409597E-03)
number of electron 674.0000008 magnetization -0.0838529
augmentation part 200.2305658 magnetization -0.0277769
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.192377 electrons x Angstroem
Tr[quadrupol] -14404.696191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001083 eV
added-field ion interaction 23.421411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71455E-01 rms(broyden)= 0.71447E-01
rms(prec ) = 0.73782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8142
7.7292 2.3641 2.3641 1.4943 1.4943 1.3767 1.3767 1.2477 1.2477 0.8434
0.8434 1.0953 0.8400 0.8400 0.8677 0.7998 0.6296 0.6296 0.5947 0.5947
0.4207 0.4207 0.3457 0.3457 0.0914 0.0914 0.4418 0.4418 0.2831 0.2831
0.3809 0.3809 0.1705 0.1705 0.1579 0.1690 0.3083 0.1897 0.2023 0.2374
0.2472 0.2472 0.2624 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.07262077
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404337.44290331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15177414
PAW double counting = 61884.16788153 -60263.21748280
entropy T*S EENTRO = -0.00067053
eigenvalues EBANDS = -2637.94806907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57397515 eV
energy without entropy = -409.57330463 energy(sigma->0) = -409.57375164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17151
total energy-change (2. order) :-0.2137877E-01 (-0.2488024E-02)
number of electron 674.0000008 magnetization -0.0633854
augmentation part 200.2318860 magnetization -0.0162441
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.204777 electrons x Angstroem
Tr[quadrupol] -14404.579812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001227 eV
added-field ion interaction 24.320165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56911E-01 rms(broyden)= 0.56671E-01
rms(prec ) = 0.59672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8016
5.2683 3.0242 3.0242 2.0092 2.0092 1.5493 1.5493 0.5534 0.5534 0.9899
0.9899 0.7651 0.7651 0.7413 0.7413 0.5564 0.5564 0.4410 0.4410 0.4694
0.4694 0.4626 0.0872 0.0872 0.2548 0.2548 0.3542 0.3542 0.3584 0.1578
0.1578 0.2927 0.2927 0.1656 0.1656 0.1929 0.2020 0.2653 0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.97123030
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404334.43072164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13252852
PAW double counting = 61886.59085890 -60265.63525792
entropy T*S EENTRO = -0.00088364
eigenvalues EBANDS = -2641.86598256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59535392 eV
energy without entropy = -409.59447028 energy(sigma->0) = -409.59505937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16717
total energy-change (2. order) : 0.1598751E-02 (-0.8336370E-03)
number of electron 674.0000008 magnetization -0.0652750
augmentation part 200.2177023 magnetization -0.0302698
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.203047 electrons x Angstroem
Tr[quadrupol] -14404.541131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001206 eV
added-field ion interaction 24.114616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29430E-01 rms(broyden)= 0.29258E-01
rms(prec ) = 0.30482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8526
7.6343 2.9696 2.9696 2.0041 2.0041 1.6105 1.6105 0.5025 0.5025 1.0019
1.0019 0.6614 0.6614 0.7577 0.7577 0.7212 0.7212 0.5104 0.5104 0.4928
0.4928 0.3912 0.3912 0.3509 0.3509 0.0882 0.0882 0.2723 0.2723 0.1625
0.1625 0.2926 0.2926 0.3007 0.1580 0.1702 0.1823 0.2012 0.2424 0.2424
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.76570229
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404335.65238879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15850385
PAW double counting = 61893.43002465 -60272.48188885
entropy T*S EENTRO = -0.00095691
eigenvalues EBANDS = -2640.45562553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59375517 eV
energy without entropy = -409.59279826 energy(sigma->0) = -409.59343620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13647
total energy-change (2. order) :-0.5988380E-02 (-0.2301305E-03)
number of electron 674.0000008 magnetization -0.0544531
augmentation part 200.2204726 magnetization -0.0175743
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.198400 electrons x Angstroem
Tr[quadrupol] -14404.581412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001152 eV
added-field ion interaction 23.562802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37526E-01 rms(broyden)= 0.37516E-01
rms(prec ) = 0.39054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
7.5136 3.7562 3.7562 1.8838 1.8838 1.7777 1.7777 0.4877 0.4877 0.9749
0.9749 0.8628 0.8628 0.7396 0.7396 0.7345 0.7345 0.4958 0.4958 0.5341
0.4852 0.0874 0.0874 0.3920 0.3920 0.3312 0.3312 0.2740 0.2740 0.1611
0.1611 0.3670 0.2829 0.2829 0.1665 0.1833 0.1833 0.1908 0.2484 0.2484
0.2405 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.21394297
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404336.60622495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14657927
PAW double counting = 61890.48754153 -60269.54227320
entropy T*S EENTRO = -0.00085408
eigenvalues EBANDS = -2638.94132920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59974355 eV
energy without entropy = -409.59888947 energy(sigma->0) = -409.59945886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14046
total energy-change (2. order) :-0.6893030E-02 (-0.2113645E-03)
number of electron 674.0000008 magnetization -0.0386024
augmentation part 200.2111021 magnetization -0.0097926
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.194937 electrons x Angstroem
Tr[quadrupol] -14404.126931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001112 eV
added-field ion interaction 14.427179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25488E-01 rms(broyden)= 0.25479E-01
rms(prec ) = 0.26076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
7.5179 2.5449 2.5449 2.1210 2.1210 2.0048 1.3155 1.3155 0.7060 0.7060
1.0151 0.8707 0.7575 0.7575 0.7866 0.7866 0.5267 0.5267 0.5995 0.5995
0.4867 0.4463 0.4463 0.2939 0.2939 0.0863 0.0863 0.1574 0.1574 0.2978
0.2978 0.3666 0.2988 0.2988 0.3150 0.3032 0.1674 0.1790 0.1790 0.1961
0.2470 0.2470 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.07836003
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404338.44080344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15770225
PAW double counting = 61893.63576575 -60272.69932341
entropy T*S EENTRO = -0.00078294
eigenvalues EBANDS = -2627.98042894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60663658 eV
energy without entropy = -409.60585364 energy(sigma->0) = -409.60637560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15536
total energy-change (2. order) :-0.7060609E-02 (-0.6228083E-03)
number of electron 674.0000008 magnetization -0.0288496
augmentation part 200.2110507 magnetization -0.0084391
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.199447 electrons x Angstroem
Tr[quadrupol] -14403.807027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001164 eV
added-field ion interaction 10.000354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14576E-01 rms(broyden)= 0.14322E-01
rms(prec ) = 0.14704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
7.5165 3.6671 2.0232 2.0232 1.9835 1.9835 1.4175 1.4175 0.8526 0.8526
0.9741 0.9741 0.7639 0.7639 0.7856 0.7856 0.5184 0.5184 0.5734 0.5734
0.4455 0.4455 0.5218 0.3418 0.3418 0.0895 0.0895 0.4230 0.2602 0.2602
0.1702 0.1702 0.3644 0.1702 0.1702 0.1828 0.1789 0.3034 0.3034 0.3064
0.2862 0.2513 0.2513 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.65148300
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404336.75287992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15343666
PAW double counting = 61895.66138961 -60274.72057519
entropy T*S EENTRO = -0.00091835
eigenvalues EBANDS = -2625.24850712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61369719 eV
energy without entropy = -409.61277884 energy(sigma->0) = -409.61339107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12809
total energy-change (2. order) :-0.3256780E-02 (-0.7149926E-04)
number of electron 674.0000008 magnetization -0.0224794
augmentation part 200.2059004 magnetization -0.0073408
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.194021 electrons x Angstroem
Tr[quadrupol] -14403.691914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001101 eV
added-field ion interaction 7.412732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10612E-01 rms(broyden)= 0.10570E-01
rms(prec ) = 0.11365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
5.8278 4.5986 1.4559 1.4389 1.4389 1.7071 1.5366 0.7121 1.3100 1.3100
0.9942 0.7304 0.7304 0.7812 0.7812 0.7308 0.5327 0.5327 0.6140 0.4185
0.4185 0.0576 0.2910 0.2910 0.4084 0.0949 0.3182 0.3182 0.1379 0.1379
0.3281 0.3281 0.1799 0.1799 0.1817 0.2136 0.2386 0.2787 0.2787 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.06392330
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404337.60655450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15898289
PAW double counting = 61897.14536779 -60276.20795958
entropy T*S EENTRO = -0.00087316
eigenvalues EBANDS = -2621.81271483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61695397 eV
energy without entropy = -409.61608081 energy(sigma->0) = -409.61666292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) : 0.5635863E-03 (-0.4069357E-04)
number of electron 674.0000008 magnetization -0.0164345
augmentation part 200.2064250 magnetization -0.0014171
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.190935 electrons x Angstroem
Tr[quadrupol] -14403.677941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001067 eV
added-field ion interaction 6.155446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13308E-01 rms(broyden)= 0.13299E-01
rms(prec ) = 0.13555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8505
5.4877 5.4877 2.7353 1.2107 1.2107 1.6095 1.4745 1.2556 1.2556 0.4224
1.1442 0.9375 0.7900 0.7900 0.7836 0.5392 0.5392 0.6852 0.6852 0.5290
0.5290 0.0707 0.0707 0.4058 0.1471 0.1471 0.2516 0.2516 0.3696 0.3078
0.3078 0.3354 0.1768 0.1768 0.1840 0.2049 0.2825 0.2825 0.2854 0.2659
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.80667189
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404338.35449027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15776425
PAW double counting = 61895.90983250 -60274.97243452
entropy T*S EENTRO = -0.00082501
eigenvalues EBANDS = -2619.80578334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61639038 eV
energy without entropy = -409.61556537 energy(sigma->0) = -409.61611538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10015
total energy-change (2. order) :-0.1422409E-02 (-0.3181964E-04)
number of electron 674.0000008 magnetization -0.0104505
augmentation part 200.2059041 magnetization 0.0018103
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.190653 electrons x Angstroem
Tr[quadrupol] -14403.642078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001063 eV
added-field ion interaction 5.577523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98680E-02 rms(broyden)= 0.98519E-02
rms(prec ) = 0.10086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
5.7112 5.7777 5.7777 2.4965 1.6145 1.6145 1.2832 1.2832 1.0303 0.3418
0.7204 0.7204 0.7209 0.7209 0.8293 0.7765 0.7542 0.6005 0.6005 0.4841
0.4841 0.4606 0.0699 0.0699 0.4001 0.2519 0.2519 0.1477 0.1477 0.3071
0.3071 0.3435 0.3279 0.1761 0.1761 0.1840 0.2130 0.2695 0.2695 0.2383
0.2572 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.22875182
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404338.28406930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15886601
PAW double counting = 61896.50571896 -60275.56710076
entropy T*S EENTRO = -0.00084784
eigenvalues EBANDS = -2619.30200579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61781279 eV
energy without entropy = -409.61696495 energy(sigma->0) = -409.61753018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10839
total energy-change (2. order) :-0.1482749E-02 (-0.4495325E-04)
number of electron 674.0000008 magnetization -0.0073799
augmentation part 200.2064017 magnetization 0.0012789
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.190544 electrons x Angstroem
Tr[quadrupol] -14403.605096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001062 eV
added-field ion interaction 5.005814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69366E-02 rms(broyden)= 0.68729E-02
rms(prec ) = 0.69388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
6.0237 6.0237 4.3073 2.5408 1.6013 1.6013 1.2772 1.2772 0.6124 0.7226
0.7226 1.0150 0.9299 0.7652 0.7652 0.7735 0.7534 0.5045 0.5045 0.5586
0.5586 0.4722 0.4278 0.4278 0.0689 0.0689 0.2870 0.2870 0.2512 0.2512
0.3397 0.3397 0.1539 0.1539 0.3069 0.1663 0.1663 0.1803 0.1969 0.2807
0.2554 0.2554 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.65704474
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404338.09347765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15770146
PAW double counting = 61896.50217278 -60275.56244589
entropy T*S EENTRO = -0.00087699
eigenvalues EBANDS = -2618.92228809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61929554 eV
energy without entropy = -409.61841855 energy(sigma->0) = -409.61900321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11723
total energy-change (2. order) :-0.1119224E-02 (-0.6903242E-04)
number of electron 674.0000008 magnetization -0.0041420
augmentation part 200.2071666 magnetization 0.0012591
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.191168 electrons x Angstroem
Tr[quadrupol] -14403.584729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001069 eV
added-field ion interaction 5.022225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47918E-02 rms(broyden)= 0.46398E-02
rms(prec ) = 0.47911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8967
6.1254 6.1254 2.3597 2.3597 2.5872 1.5906 1.5906 1.2506 1.2506 1.0249
0.5836 0.5836 0.9352 0.8287 0.8287 0.7766 0.7558 0.4925 0.4925 0.5718
0.5718 0.5044 0.0766 0.0766 0.4086 0.4086 0.2854 0.2854 0.3675 0.1183
0.1787 0.1787 0.2257 0.2257 0.1946 0.1946 0.1706 0.1804 0.3326 0.3093
0.2319 0.2833 0.2597 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.67344808
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404337.63417493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15659379
PAW double counting = 61896.65715752 -60275.71550189
entropy T*S EENTRO = -0.00091797
eigenvalues EBANDS = -2619.39989349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62041476 eV
energy without entropy = -409.61949680 energy(sigma->0) = -409.62010878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8731
total energy-change (2. order) :-0.5708959E-03 (-0.1003366E-04)
number of electron 674.0000008 magnetization 0.0006646
augmentation part 200.2067613 magnetization 0.0043099
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.190651 electrons x Angstroem
Tr[quadrupol] -14403.583445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001063 eV
added-field ion interaction 5.008646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41202E-02 rms(broyden)= 0.40786E-02
rms(prec ) = 0.42925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9618
7.4177 7.4177 2.2935 2.2935 1.7272 1.3816 1.3816 1.3335 1.3335 1.0480
0.9750 0.9750 0.5369 0.5369 0.7542 0.5756 0.5429 0.5429 0.1564 0.1564
0.4077 0.4077 0.0728 0.3309 0.3309 0.0973 0.3298 0.3298 0.2779 0.2779
0.1571 0.1789 0.1789 0.2152 0.2152 0.2696 0.2696 0.2822 0.2352 0.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.65987526
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404337.66693772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15725782
PAW double counting = 61896.84622360 -60275.90434643
entropy T*S EENTRO = -0.00091961
eigenvalues EBANDS = -2619.35501269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62098566 eV
energy without entropy = -409.62006605 energy(sigma->0) = -409.62067912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10124
total energy-change (2. order) :-0.4298923E-03 (-0.2793923E-04)
number of electron 674.0000008 magnetization 0.0046675
augmentation part 200.2072361 magnetization 0.0053121
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.190425 electrons x Angstroem
Tr[quadrupol] -14403.547812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001061 eV
added-field ion interaction 4.434541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42262E-02 rms(broyden)= 0.41552E-02
rms(prec ) = 0.43887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9498
7.5857 7.5857 1.8684 1.8684 1.6947 1.3695 1.3695 1.3168 1.3168 1.1466
1.1466 0.9935 0.6533 0.6533 0.7545 0.5870 0.5478 0.5478 0.3318 0.3318
0.4356 0.4356 0.0789 0.0789 0.3182 0.3182 0.1674 0.1674 0.3406 0.3406
0.1588 0.1815 0.1815 0.2655 0.2655 0.2023 0.2281 0.2922 0.2738 0.2738
0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.08577259
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404337.46791550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15663456
PAW double counting = 61896.80148958 -60275.85766371
entropy T*S EENTRO = -0.00093040
eigenvalues EBANDS = -2618.98167677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62141555 eV
energy without entropy = -409.62048515 energy(sigma->0) = -409.62110542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7910
total energy-change (2. order) :-0.2546794E-03 (-0.5526067E-05)
number of electron 674.0000008 magnetization 0.0067577
augmentation part 200.2064500 magnetization 0.0056027
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.189244 electrons x Angstroem
Tr[quadrupol] -14403.555769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001048 eV
added-field ion interaction 4.407028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35975E-02 rms(broyden)= 0.35757E-02
rms(prec ) = 0.38082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9689
7.8277 7.8277 2.3373 1.7300 1.7300 1.5112 1.5112 1.3410 1.3410 1.2263
1.2263 0.9852 0.5931 0.5931 0.7600 0.6161 0.5540 0.5540 0.3950 0.3950
0.0790 0.0790 0.4285 0.4285 0.3567 0.3567 0.1550 0.1550 0.3531 0.3531
0.1580 0.1826 0.1826 0.3349 0.1950 0.2590 0.2590 0.2264 0.2649 0.2649
0.2828 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.05827274
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404337.69257649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15777823
PAW double counting = 61896.96283400 -60276.01916976
entropy T*S EENTRO = -0.00092050
eigenvalues EBANDS = -2618.73076256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62167023 eV
energy without entropy = -409.62074974 energy(sigma->0) = -409.62136340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8261
total energy-change (2. order) :-0.5387275E-04 (-0.7762259E-05)
number of electron 674.0000008 magnetization 0.0090398
augmentation part 200.2059039 magnetization 0.0062333
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.188307 electrons x Angstroem
Tr[quadrupol] -14403.559025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001037 eV
added-field ion interaction 4.385209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40544E-02 rms(broyden)= 0.40346E-02
rms(prec ) = 0.42832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
8.1776 7.8563 1.6940 1.6940 2.2406 1.8959 1.5830 1.3283 1.3283 1.3636
1.3636 0.9643 0.6176 0.6176 0.7877 0.6437 0.6437 0.6216 0.5227 0.5227
0.0796 0.0796 0.2956 0.2956 0.1742 0.1742 0.3021 0.3021 0.3865 0.3865
0.1609 0.1804 0.1804 0.1913 0.3022 0.3022 0.3262 0.3262 0.2305 0.2670
0.2670 0.2787 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.03646405
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404337.80380227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15887440
PAW double counting = 61897.17689573 -60276.23299201
entropy T*S EENTRO = -0.00091283
eigenvalues EBANDS = -2618.59912530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62172410 eV
energy without entropy = -409.62081128 energy(sigma->0) = -409.62141983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7704
total energy-change (2. order) : 0.6120791E-04 (-0.5824544E-05)
number of electron 674.0000008 magnetization 0.0117197
augmentation part 200.2061980 magnetization 0.0077812
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.187896 electrons x Angstroem
Tr[quadrupol] -14403.562768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001033 eV
added-field ion interaction 4.375652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44783E-02 rms(broyden)= 0.44628E-02
rms(prec ) = 0.46832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
8.2289 7.8061 1.7067 1.7067 2.5146 2.0002 1.5742 1.4410 1.4410 1.3842
1.3842 0.9292 0.6211 0.6211 0.7853 0.7458 0.7458 0.5993 0.5292 0.5292
0.3509 0.3509 0.0768 0.0768 0.4069 0.4069 0.1566 0.1566 0.3059 0.3059
0.3589 0.1608 0.1799 0.1799 0.1932 0.2183 0.3008 0.3008 0.3062 0.3062
0.2914 0.2675 0.2675 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.02691139
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404337.80662115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15852726
PAW double counting = 61897.11157991 -60276.16709572
entropy T*S EENTRO = -0.00091495
eigenvalues EBANDS = -2618.58692375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62166290 eV
energy without entropy = -409.62074794 energy(sigma->0) = -409.62135791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6852
total energy-change (2. order) : 0.3101777E-05 (-0.2462770E-05)
number of electron 674.0000008 magnetization 0.0117197
augmentation part 200.2061980 magnetization 0.0077812
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.186918 electrons x Angstroem
Tr[quadrupol] -14403.546983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001022 eV
added-field ion interaction 3.795169 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.44643898
Ewald energy TEWEN = 354510.69224080
-Hartree energ DENC = -404337.98523676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15834437
PAW double counting = 61897.00785070 -60276.06300355
entropy T*S EENTRO = -0.00090409
eigenvalues EBANDS = -2617.82802356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62165979 eV
energy without entropy = -409.62075570 energy(sigma->0) = -409.62135843
--------------------------------------------------------------------------------------------------------
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 -74.0303 2 -74.0224 3 -74.0311 4 -74.0211 5 -74.0224
6 -74.0147 7 -74.0237 8 -74.0232 9 -74.0224 10 -74.0265
11 -74.0308 12 -74.0245 13 -74.0232 14 -74.0261 15 -74.0255
16 -74.0220 17 -74.5394 18 -74.5322 19 -74.5315 20 -74.5150
21 -74.5294 22 -74.5202 23 -74.5268 24 -74.5362 25 -74.5253
26 -74.5229 27 -74.5146 28 -74.5183 29 -74.5472 30 -74.5417
31 -74.5229 32 -74.5398 33 -74.5022 34 -74.4720 35 -74.5374
36 -74.5105 37 -74.5062 38 -74.5103 39 -74.5126 40 -74.5123
41 -74.5044 42 -74.4957 43 -74.4954 44 -74.5059 45 -74.4981
46 -74.5122 47 -74.5369 48 -74.5053 49 -73.9995 50 -73.9791
51 -74.0212 52 -74.0168 53 -73.9921 54 -73.9866 55 -73.9703
56 -74.0056 57 -73.9870 58 -73.9785 59 -73.9831 60 -74.0216
61 -74.0029 62 -73.9665 63 -73.9933 64 -74.0037 65 -37.9228
66 -42.2990 67 -39.7364 68 -40.0271 69 -76.6972 70 -76.5918
71 -76.4136 72 -75.5667 73 -94.8551
E-fermi : -0.3400 XC(G=0): -5.1549 alpha+bet : -5.3782
Fermi energy: -0.3399562186
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8042 1.00000
2 -21.1279 1.00000
3 -20.8390 1.00000
4 -19.4816 1.00000
5 -12.1573 1.00000
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319 -0.4746 1.00047
320 -0.4709 1.00067
321 -0.4613 1.00160
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323 -0.3553 0.74731
324 -0.3058 0.04629
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326 -0.3013 0.01711
327 -0.2992 0.00638
328 -0.2966 -0.00512
329 -0.2955 -0.00933
330 -0.2951 -0.01093
331 -0.2928 -0.01815
332 -0.2921 -0.01996
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335 -0.2828 -0.03432
336 -0.2500 -0.01450
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355 0.2306 -0.00000
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368 1.7194 0.00000
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370 1.7211 0.00000
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374 2.0529 0.00000
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376 2.0662 0.00000
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380 2.2186 0.00000
381 2.2475 0.00000
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384 2.2630 0.00000
385 2.3237 0.00000
386 2.3751 0.00000
387 2.3966 0.00000
388 2.4020 0.00000
389 2.4244 0.00000
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393 3.3502 0.00000
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395 3.3824 0.00000
396 3.4015 0.00000
397 3.4285 0.00000
398 3.4633 0.00000
399 4.0919 0.00000
400 4.3236 0.00000
401 4.3642 0.00000
402 4.3914 0.00000
403 4.4527 0.00000
404 4.5253 0.00000
405 4.6039 0.00000
406 5.0932 0.00000
407 5.1922 0.00000
408 5.2114 0.00000
409 5.2428 0.00000
410 5.2639 0.00000
411 5.2794 0.00000
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420 5.8251 0.00000
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427 6.3087 0.00000
428 6.3889 0.00000
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430 6.6700 0.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.84142
E6 (eV) : -20.0192
E8 (eV) : -17.8222
% E8 : 47.10
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 390164.38115389115.90781************ -512.80274 -165.05948 118.90965
Hartree400269.49399399488.85956************ -323.03595 -106.87843 129.50730
E(xc) -2991.01128 -2992.09543 -3009.78560 -0.75984 -0.18632 -0.04026
Local ************************808018.49512 824.77180 268.19426 -251.47342
n-local 306.88062 308.61070 245.07901 0.47335 2.24572 -0.68422
augment 3336.94723 3337.32805 3449.62386 0.10523 -0.92957 -0.09420
Kinetic 9867.17162 9862.26826 10170.03501 9.74735 -2.25453 -1.37399
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79630 -39.71839 -26.82283 0.02888 0.01085 -0.02324
-------------------------------------------------------------------------------------
Total -58.68771 -63.35573 13.25660 -1.47192 -4.85751 -5.27237
in kB -30.40358 -32.82188 6.86768 -0.76254 -2.51647 -2.73139
external pressure = -18.79 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
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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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0.102E+00 0.154E-01 0.288E+04 -.879E-01 0.179E-01 -.288E+04 -.169E-01 -.221E-01 -.115E+01 0.112E-02 0.114E-02 -.212E-01
0.235E+00 -.636E-01 0.288E+04 -.241E+00 0.729E-01 -.288E+04 -.357E-02 -.999E-03 -.116E+01 0.309E-02 -.285E-03 -.208E-01
0.844E-01 0.676E-01 0.288E+04 -.857E-01 -.669E-01 -.288E+04 -.508E-03 -.369E-02 -.116E+01 -.514E-02 0.689E-02 -.206E-01
0.397E+00 -.351E+00 0.288E+04 -.408E+00 0.371E+00 -.288E+04 0.746E-02 -.122E-01 -.116E+01 0.386E-02 -.344E-02 -.200E-01
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0.369E+00 0.289E+00 0.288E+04 -.358E+00 -.284E+00 -.288E+04 0.706E-03 0.279E-03 -.116E+01 -.509E-02 -.282E-02 -.200E-01
0.472E+00 0.502E+00 0.288E+04 -.445E+00 -.491E+00 -.288E+04 -.200E-01 -.120E-01 -.115E+01 -.220E-02 0.100E-02 -.175E-01
0.552E+00 0.320E+00 0.288E+04 -.574E+00 -.308E+00 -.288E+04 0.151E-01 -.343E-02 -.114E+01 0.614E-02 -.654E-02 -.178E-01
0.348E+00 -.987E+00 0.106E+04 -.343E+00 0.980E+00 -.106E+04 -.707E-02 -.119E-01 -.238E+00 -.122E-02 0.285E-02 -.573E-01
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0.426E+00 0.948E+00 0.106E+04 -.442E+00 -.934E+00 -.106E+04 0.452E-02 -.335E-01 -.221E+00 -.318E-02 0.711E-02 -.621E-01
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0.237E+01 0.542E+00 0.107E+04 -.238E+01 -.535E+00 -.107E+04 -.132E-01 -.684E-03 -.128E+00 0.141E-03 -.535E-02 -.588E-01
0.182E+01 -.127E+01 0.106E+04 -.182E+01 0.125E+01 -.106E+04 0.911E-02 -.371E-01 -.160E+00 0.361E-02 -.247E-02 -.585E-01
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0.278E+00 0.124E+01 0.106E+04 -.289E+00 -.124E+01 -.106E+04 0.143E-01 -.110E-01 -.241E+00 -.377E-02 0.397E-02 -.588E-01
0.160E+01 0.339E+01 0.107E+04 -.165E+01 -.336E+01 -.107E+04 0.789E-02 -.101E-01 -.223E+00 -.748E-02 -.489E-03 -.601E-01
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0.159E+02 -.484E+01 -.757E+03 -.158E+02 0.483E+01 0.757E+03 -.770E-01 0.217E-01 0.196E+00 0.146E-02 -.576E-02 -.587E-01
0.104E+02 0.997E+01 -.774E+03 -.103E+02 -.988E+01 0.774E+03 -.828E-01 -.927E-01 0.336E+00 0.889E-03 -.892E-03 -.588E-01
0.244E+01 -.308E+01 -.768E+03 -.243E+01 0.304E+01 0.768E+03 -.916E-02 0.361E-01 0.468E+00 -.292E-03 -.463E-02 -.539E-01
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0.309E+01 0.601E+01 -.776E+03 -.310E+01 -.603E+01 0.775E+03 0.113E-01 0.147E-01 0.476E+00 0.370E-03 0.422E-02 -.623E-01
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-.677E+01 -.154E+02 -.767E+03 0.677E+01 0.154E+02 0.766E+03 0.656E-02 0.287E-01 0.490E+00 -.110E-03 -.776E-03 -.570E-01
-.219E+01 -.196E+01 -.776E+03 0.216E+01 0.196E+01 0.776E+03 0.346E-01 -.552E-02 0.513E+00 0.178E-02 0.364E-02 -.591E-01
0.268E+01 -.181E+02 -.765E+03 -.270E+01 0.180E+02 0.765E+03 0.362E-01 0.814E-01 0.418E+00 0.306E-02 -.117E-02 -.593E-01
-.346E+01 0.522E+01 -.774E+03 0.343E+01 -.519E+01 0.774E+03 0.568E-03 -.311E-01 0.439E+00 -.119E-03 0.426E-02 -.577E-01
0.101E+01 0.613E+02 -.243E+04 -.800E+00 -.616E+02 0.243E+04 -.167E+00 0.184E+00 0.137E+01 -.378E-02 0.488E-02 -.150E-01
0.237E+02 0.653E+02 -.259E+04 -.237E+02 -.655E+02 0.259E+04 -.112E-01 0.231E+00 0.105E+01 -.252E-02 0.175E-02 -.138E-01
0.790E+02 0.696E+02 -.250E+04 -.796E+02 -.707E+02 0.250E+04 0.602E+00 0.122E+01 0.263E+01 -.102E-02 -.229E-03 -.871E-02
-.146E+02 0.684E+02 -.258E+04 0.146E+02 -.686E+02 0.258E+04 -.245E-01 0.286E+00 0.998E+00 0.308E-03 -.109E-02 -.174E-01
0.186E+02 -.942E+02 -.247E+04 -.181E+02 0.953E+02 0.247E+04 -.429E+00 -.109E+01 0.181E+01 0.392E-02 -.357E-02 -.569E-02
0.116E+02 -.283E+02 -.261E+04 -.117E+02 0.283E+02 0.261E+04 0.902E-01 -.971E-01 0.941E+00 0.149E-02 0.412E-03 -.992E-02
0.572E+02 -.357E+02 -.257E+04 -.576E+02 0.360E+02 0.257E+04 0.361E+00 -.234E+00 0.118E+01 -.213E-02 -.542E-02 -.896E-02
0.784E+01 0.458E+01 -.263E+04 -.788E+01 -.459E+01 0.263E+04 0.395E-01 0.107E-01 0.964E+00 -.274E-02 -.838E-03 -.110E-01
0.142E+02 0.210E+02 -.263E+04 -.142E+02 -.212E+02 0.262E+04 0.847E-01 0.193E+00 0.104E+01 -.795E-03 0.245E-02 -.117E-01
0.351E+01 0.157E+02 -.261E+04 -.367E+01 -.157E+02 0.261E+04 0.195E+00 0.541E-02 0.109E+01 -.683E-03 0.322E-03 -.117E-01
-.241E+02 0.199E+02 -.262E+04 0.242E+02 -.199E+02 0.262E+04 -.464E-01 0.263E-01 0.102E+01 0.306E-02 0.374E-02 -.134E-01
-.773E+02 0.243E+02 -.253E+04 0.775E+02 -.243E+02 0.253E+04 -.301E+00 -.899E-01 0.113E+01 0.544E-02 0.499E-02 -.154E-01
-.138E+02 -.240E+02 -.263E+04 0.138E+02 0.240E+02 0.263E+04 0.654E-02 0.620E-01 0.977E+00 -.212E-02 -.256E-02 -.981E-02
-.507E+02 -.830E+02 -.251E+04 0.508E+02 0.830E+02 0.251E+04 -.155E+00 0.108E+00 0.190E+00 0.485E-03 0.448E-03 -.102E-01
-.590E+01 -.549E+02 -.261E+04 0.600E+01 0.550E+02 0.261E+04 -.123E+00 -.795E-01 0.974E+00 0.332E-02 -.177E-02 -.876E-02
-.333E+02 -.303E+02 -.261E+04 0.333E+02 0.303E+02 0.261E+04 0.244E-01 -.396E-02 0.966E+00 -.222E-02 -.363E-02 -.969E-02
-.108E+02 0.476E+02 -.275E+03 0.113E+02 -.468E+02 0.274E+03 -.441E-01 0.361E+00 0.748E-01 -.266E-03 0.129E-03 0.390E-02
-.465E+02 -.616E+02 -.223E+03 0.541E+02 0.710E+02 0.208E+03 -.377E+01 -.544E+01 0.939E+01 -.715E-03 0.216E-02 0.310E-02
-.346E+02 0.345E+02 -.310E+03 0.419E+02 -.376E+02 0.312E+03 -.715E+01 0.271E+01 -.262E+01 0.884E-03 0.166E-02 0.810E-02
0.156E+02 -.920E+02 -.326E+03 -.154E+02 0.988E+02 0.328E+03 -.813E+00 -.730E+01 -.225E+01 0.176E-02 -.112E-02 0.592E-02
-.638E+02 -.103E+03 -.160E+04 0.415E+02 0.916E+02 0.161E+04 0.188E+02 0.791E+01 -.757E+01 -.300E-01 0.127E-01 0.512E-01
0.188E+03 0.167E+02 -.182E+04 -.223E+03 -.381E+02 0.181E+04 0.350E+02 0.223E+02 0.135E+02 0.980E-02 0.948E-03 0.354E-01
-.319E+03 0.176E+03 -.163E+04 0.361E+03 -.195E+03 0.162E+04 -.383E+02 0.156E+02 0.806E+01 -.134E-01 0.173E-01 0.500E-01
0.243E+03 -.115E+03 -.172E+04 -.270E+03 0.130E+03 0.172E+04 0.271E+02 -.169E+02 0.163E+01 0.447E-02 0.227E-02 0.355E-01
0.639E+01 0.695E+02 -.180E+04 -.416E+01 -.724E+02 0.182E+04 -.551E+01 0.646E+01 -.177E+02 -.244E-01 0.281E-01 0.463E-01
-----------------------------------------------------------------------------------------------
-.253E+02 -.262E+02 -.349E+01 0.114E-12 0.995E-13 0.705E-11 0.254E+02 0.262E+02 0.562E+01 -.518E-01 0.641E-01 -.212E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01003 6.36754 0.04308 -0.002941 0.009696 -0.191991
9.62419 8.76779 0.04285 -0.002277 0.001293 -0.211853
8.23843 6.36746 0.04323 0.006305 0.004336 -0.180264
6.85253 8.76796 0.04282 0.006514 0.012506 -0.211367
12.39583 3.96694 0.04312 -0.005831 -0.002524 -0.186004
11.01005 1.56668 0.04292 -0.002928 0.005937 -0.206501
9.62428 3.96706 0.04285 0.004944 0.001455 -0.209031
2.69473 1.56666 0.04295 -0.009604 -0.000476 -0.197399
15.16764 8.76798 0.04317 -0.001318 0.012448 -0.182135
13.78170 6.36752 0.04305 -0.006269 0.008126 -0.191635
12.39582 8.76781 0.04305 -0.007008 0.003968 -0.195890
5.46658 6.36747 0.04311 -0.000141 0.003967 -0.189387
8.23843 1.56656 0.04294 0.006935 -0.003705 -0.201911
6.85259 3.96703 0.04321 0.006727 0.001789 -0.180540
5.46666 1.56663 0.04317 0.004400 0.000225 -0.184145
4.08071 3.96703 0.04305 -0.000303 0.001090 -0.194357
12.39590 7.16723 2.31242 -0.003531 -0.015774 0.163497
11.01008 4.76700 2.31223 0.003769 -0.004601 0.159218
9.62419 7.16745 2.31287 0.001890 0.001187 0.192800
13.78257 4.76714 2.31334 0.050248 -0.001895 0.216477
11.00988 9.56774 2.31250 -0.015058 -0.012614 0.167143
4.08095 2.36719 2.31309 0.015401 0.027877 0.205604
8.23852 9.56779 2.31198 0.017417 -0.009024 0.139632
12.39672 2.36728 2.31316 0.057915 0.028923 0.218755
8.23788 4.76721 2.31281 -0.028596 0.016077 0.183980
6.85221 7.16710 2.31292 -0.013158 -0.024390 0.195021
5.46613 4.76713 2.31384 -0.024065 0.001417 0.249140
15.16775 7.16647 2.31310 0.011545 -0.063072 0.203739
9.62408 2.36674 2.31227 0.002634 -0.003357 0.156684
13.78179 9.56774 2.31245 -0.000122 -0.011498 0.172810
6.85179 2.36705 2.31298 -0.048033 0.014616 0.195553
16.55343 9.56707 2.31280 0.005820 -0.054511 0.194407
5.46521 3.16318 4.58087 0.006149 0.002379 -0.008565
4.08402 5.55949 4.58429 -0.037529 0.012965 -0.126572
2.70034 3.16344 4.57834 0.044520 -0.002521 0.091663
12.39413 5.55876 4.56584 -0.000015 -0.000064 0.036704
6.85537 0.76174 4.56580 0.008761 0.012543 0.065155
11.00985 7.96013 4.56744 -0.003186 0.004744 0.041355
4.07958 0.75870 4.56623 0.008196 -0.000880 0.038484
13.78192 7.96250 4.56441 0.002872 0.005826 0.040208
9.62314 5.55788 4.56869 -0.000422 -0.027040 0.066721
8.23992 3.16086 4.56502 0.025969 -0.016850 0.024868
6.85093 5.56284 4.57919 0.023453 -0.048394 0.009153
11.01025 3.15808 4.56623 -0.015883 0.018664 0.070017
8.23705 7.96117 4.56707 0.004694 0.028447 0.020799
1.30608 0.76109 4.56347 0.005119 0.001435 0.057802
5.46521 7.95885 4.57234 0.019236 -0.022173 0.084765
9.62525 0.76226 4.56749 -0.028215 0.008587 0.075450
6.87271 3.94160 6.86701 0.037329 -0.065843 0.099986
5.46866 1.53587 6.86521 -0.032441 0.047881 0.006772
4.07072 3.94072 6.89076 -0.041781 0.086286 -0.199322
8.24035 1.54805 6.87857 0.007144 0.093334 0.255676
5.46835 6.37002 6.87768 0.097675 0.044526 -0.319744
15.16084 8.76370 6.86667 0.030903 -0.043276 0.031584
13.76175 6.36301 6.85953 -0.017050 0.023418 -0.128819
12.39270 8.75346 6.87082 -0.004699 -0.001100 -0.030366
2.68912 1.54007 6.86615 0.015884 0.027695 0.012477
12.38363 3.95155 6.86839 0.035579 0.004242 0.008416
11.01033 1.55149 6.87381 0.008483 -0.008496 -0.047412
9.63098 3.95066 6.88149 -0.080406 -0.016104 0.168832
9.62436 8.74944 6.87173 0.002165 -0.004360 -0.012997
8.25358 6.35683 6.87955 -0.043866 0.047960 -0.123534
6.85850 8.75888 6.86877 -0.018650 -0.030009 0.005326
11.00798 6.35320 6.87439 -0.007412 0.003564 -0.027832
8.13838 3.30277 9.31135 0.420083 1.126901 -0.428117
7.92471 5.35836 9.10009 3.845104 3.943170 -5.722549
5.53757 4.73133 9.42968 0.157335 -0.338556 0.196888
4.77878 6.00165 9.39943 -0.602878 -0.484511 -0.193750
7.60759 4.93958 9.79759 -3.460858 -3.393340 0.283297
4.66213 5.05350 9.11829 0.138367 0.783111 0.372744
8.88870 3.74602 10.95547 2.950260 -3.736406 0.278619
6.23819 5.07114 11.22416 -0.214982 -1.690948 3.125530
7.62606 4.33303 11.33506 -3.316290 3.653703 1.900238
-----------------------------------------------------------------------------------
total drift: -0.000407 -0.000170 0.002497
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -447.4630806430 eV
energy without entropy= -447.4621765533 energy(sigma->0) = -447.46277928
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.217 7.203 7.797
2 0.377 0.217 7.203 7.797
3 0.376 0.217 7.203 7.796
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.204 7.797
6 0.377 0.217 7.205 7.798
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.204 7.797
10 0.376 0.217 7.203 7.797
11 0.377 0.217 7.203 7.796
12 0.377 0.217 7.203 7.797
13 0.376 0.217 7.204 7.797
14 0.376 0.217 7.203 7.796
15 0.376 0.217 7.203 7.796
16 0.377 0.217 7.203 7.797
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.198 7.842
19 0.367 0.276 7.198 7.842
20 0.366 0.275 7.200 7.841
21 0.367 0.276 7.199 7.842
22 0.366 0.276 7.199 7.841
23 0.367 0.277 7.199 7.842
24 0.367 0.277 7.197 7.841
25 0.367 0.276 7.199 7.841
26 0.367 0.276 7.199 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.199 7.841
29 0.367 0.277 7.196 7.841
30 0.367 0.277 7.197 7.841
31 0.367 0.276 7.199 7.841
32 0.367 0.277 7.197 7.841
33 0.365 0.272 7.196 7.833
34 0.364 0.271 7.201 7.836
35 0.365 0.274 7.191 7.830
36 0.365 0.273 7.197 7.836
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.197 7.835
39 0.365 0.273 7.197 7.835
40 0.366 0.273 7.198 7.836
41 0.365 0.272 7.198 7.835
42 0.366 0.272 7.199 7.837
43 0.365 0.272 7.198 7.835
44 0.365 0.273 7.198 7.836
45 0.365 0.272 7.200 7.837
46 0.366 0.273 7.197 7.836
47 0.366 0.274 7.192 7.832
48 0.366 0.273 7.198 7.837
49 0.369 0.215 7.216 7.800
50 0.375 0.214 7.206 7.794
51 0.355 0.211 7.208 7.774
52 0.372 0.217 7.200 7.788
53 0.363 0.213 7.219 7.795
54 0.375 0.215 7.204 7.794
55 0.374 0.212 7.213 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.213 7.205 7.793
59 0.375 0.214 7.203 7.792
60 0.372 0.217 7.201 7.790
61 0.376 0.215 7.201 7.793
62 0.380 0.218 7.213 7.810
63 0.375 0.215 7.202 7.792
64 0.376 0.215 7.201 7.793
65 0.632 0.086 0.029 0.746
66 1.276 0.869 0.456 2.601
67 1.157 0.671 0.361 2.189
68 1.145 0.606 0.341 2.092
69 0.148 0.660 0.000 0.808
70 0.149 0.636 0.000 0.785
71 0.157 0.627 0.000 0.784
72 0.157 0.616 0.000 0.774
73 0.519 0.649 0.127 1.295
--------------------------------------------------
tot 29.04 21.11 462.19 512.34
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 -0.000 -0.000 0.000 0.000
5 -0.000 -0.000 0.000 0.000
6 -0.000 -0.000 0.000 0.000
7 -0.000 -0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 -0.000 -0.000 0.000 0.000
10 -0.000 -0.000 0.000 -0.000
11 -0.000 -0.000 0.000 0.000
12 -0.000 -0.000 -0.000 -0.000
13 0.000 -0.000 0.000 0.000
14 -0.000 -0.000 0.000 0.000
15 -0.000 -0.000 0.000 0.000
16 -0.000 -0.000 -0.000 -0.000
17 -0.000 -0.000 -0.000 -0.000
18 -0.000 -0.000 0.000 0.000
19 -0.000 -0.000 0.000 0.000
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.001 0.001
25 -0.000 0.000 -0.000 -0.000
26 0.000 -0.000 0.000 0.000
27 -0.000 -0.000 0.000 0.000
28 -0.000 -0.000 0.000 0.000
29 -0.000 -0.000 0.000 0.000
30 -0.000 -0.000 0.000 0.000
31 -0.000 0.000 -0.000 -0.000
32 0.000 -0.000 0.001 0.001
33 0.000 -0.000 0.000 0.000
34 0.000 0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 -0.000 0.000 -0.000 -0.000
37 0.000 -0.000 0.000 0.000
38 -0.000 -0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 -0.000 0.000 0.000
47 -0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 0.000 0.000 0.000 0.001
50 -0.000 0.000 -0.000 -0.000
51 0.000 0.000 0.000 0.001
52 0.000 0.000 0.000 0.000
53 0.000 -0.000 0.000 0.000
54 -0.000 0.000 -0.000 -0.000
55 0.000 -0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 0.000 0.000 0.000 0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 -0.012 -0.000 0.000 -0.012
66 0.000 0.000 0.000 0.001
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 0.001
70 0.000 0.000 -0.000 0.000
71 -0.000 0.001 -0.000 0.001
72 0.000 0.002 -0.000 0.002
73 0.000 -0.000 0.000 0.000
--------------------------------------------------
tot -0.01 0.00 0.01 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 12173.063
User time (sec): 9640.745
System time (sec): 2532.318
Elapsed time (sec): 12180.644
Maximum memory used (kb): 216812.
Average memory used (kb): N/A
Minor page faults: 295078
Major page faults: 0
Voluntary context switches: 4928