iterations/neb0_image02_iter42_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 2024.09.21 01:06:13
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 0.662 0.664 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.412 0.913 0.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.162 0.914 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 26 2.80
32 2.80
5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 13 2.77 7 2.77 29 2.79 32 2.80
24 2.80
7 0.662 0.413 0.001- 1 2.77 5 2.77 14 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.162 0.164 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 11 2.77 10 2.77 28 2.80 32 2.80
30 2.80
10 0.912 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.79 17 2.80
20 2.80
11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 6 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 12 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.412 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.79 31 2.80
22 2.80
16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 18 2.77 21 2.77 28 2.77 30 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.77 17 2.77 25 2.77 29 2.77 44 2.77 19 2.77 24 2.77
20 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 18 2.77 23 2.77 41 2.77
25 2.77 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 39 2.77 23 2.77 38 2.77 30 2.77 19 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.79 11 2.80 2 2.80
22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 33 2.77 35 2.77 20 2.77 24 2.77 21 2.77
23 2.78 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.76 21 2.77 39 2.77 24 2.77 19 2.77 46 2.77 32 2.77 26 2.77
22 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.247 0.080- 44 2.76 20 2.76 46 2.76 22 2.77 23 2.77 18 2.77 35 2.78 32 2.78
29 2.78 8 2.80 5 2.80 6 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.77 42 2.77 29 2.77 31 2.77 18 2.77 27 2.77 26 2.77
19 2.77 7 2.79 14 2.80 3 2.80
26 0.245 0.746 0.080- 43 2.76 45 2.76 47 2.76 19 2.77 25 2.77 32 2.77 27 2.77 28 2.77
23 2.77 3 2.79 12 2.79 4 2.80
27 0.245 0.496 0.080- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.78 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.745 0.247 0.080- 42 2.75 44 2.76 25 2.77 18 2.77 48 2.77 32 2.77 30 2.77 31 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.77 21 2.77 48 2.77 31 2.77 29 2.77 17 2.77 32 2.77
28 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 33 2.77 30 2.77 37 2.77 21 2.77
29 2.77 15 2.80 13 2.80 14 2.80
32 0.995 0.997 0.080- 47 2.75 46 2.77 48 2.77 29 2.77 26 2.77 23 2.77 30 2.77 28 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.330 0.158- 49 2.74 22 2.77 35 2.77 37 2.77 31 2.77 34 2.77 42 2.77 43 2.77
27 2.78 39 2.78 50 2.81 51 2.81
34 0.079 0.580 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 33 2.77 53 2.78 40 2.78 36 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.080 0.330 0.158- 34 2.77 22 2.77 33 2.77 39 2.77 46 2.77 36 2.77 44 2.78 24 2.78
51 2.78 20 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.76 44 2.77 17 2.77 38 2.77 35 2.77 34 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.77 39 2.77 38 2.77
48 2.77 50 2.80 56 2.80 52 2.81
38 0.579 0.829 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.77
41 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 22 2.76 45 2.76 21 2.77 46 2.77 23 2.77 38 2.77 35 2.77 37 2.77
33 2.78 50 2.80 61 2.80 57 2.80
40 0.829 0.830 0.157- 30 2.76 17 2.76 28 2.77 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.579 0.157- 43 2.76 36 2.76 18 2.77 25 2.77 42 2.77 19 2.77 44 2.77 38 2.78
62 2.78 45 2.78 60 2.79 64 2.80
42 0.580 0.329 0.157- 29 2.75 48 2.76 31 2.76 37 2.77 49 2.77 25 2.77 44 2.77 41 2.77
33 2.77 43 2.78 60 2.81 52 2.82
43 0.329 0.580 0.157- 25 2.75 26 2.76 27 2.76 41 2.76 45 2.77 53 2.77 33 2.77 49 2.78
42 2.78 34 2.78 47 2.78 62 2.82
44 0.830 0.329 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 36 2.77 42 2.77 18 2.77 41 2.77
35 2.78 60 2.79 58 2.80 59 2.81
45 0.328 0.830 0.157- 19 2.76 26 2.76 39 2.76 23 2.76 46 2.77 43 2.77 47 2.77 38 2.77
62 2.78 41 2.78 63 2.81 61 2.81
46 0.079 0.080 0.157- 44 2.76 24 2.76 47 2.77 45 2.77 32 2.77 39 2.77 48 2.77 23 2.77
35 2.77 57 2.80 59 2.80 63 2.80
47 0.078 0.831 0.157- 53 2.75 32 2.75 48 2.76 26 2.76 28 2.77 46 2.77 40 2.77 45 2.77
34 2.78 43 2.78 63 2.81 54 2.81
48 0.829 0.080 0.158- 42 2.76 47 2.76 44 2.77 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77
37 2.77 59 2.80 52 2.80 54 2.80
49 0.413 0.412 0.235- 65 2.72 33 2.74 42 2.77 52 2.78 43 2.78 50 2.79 51 2.79 60 2.80
53 2.80 62 2.82
50 0.413 0.160 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.80 51 2.81
33 2.81
51 0.160 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.78 49 2.79 53 2.81 50 2.81 33 2.81
34 2.81
52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.81
42 2.82
53 0.161 0.666 0.234- 68 2.73 63 2.75 47 2.75 54 2.75 43 2.77 34 2.78 62 2.79 55 2.80
49 2.80 51 2.81
54 0.912 0.913 0.237- 52 2.75 53 2.75 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.664 0.236- 56 2.75 64 2.75 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 34 2.80
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.163 0.161 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 58 2.78 35 2.80 46 2.80
39 2.80
58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 35 2.80 44 2.80
36 2.81
59 0.913 0.162 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 44 2.79 52 2.79 41 2.79 49 2.80 62 2.80
42 2.81
61 0.413 0.912 0.237- 62 2.73 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.413 0.665 0.236- 66 2.45 61 2.73 64 2.74 63 2.76 41 2.78 45 2.78 53 2.79 60 2.80
43 2.82 49 2.82
63 0.163 0.913 0.237- 53 2.75 57 2.75 62 2.76 59 2.76 61 2.77 54 2.78 46 2.80 45 2.81
47 2.81
64 0.662 0.662 0.237- 62 2.74 55 2.75 60 2.76 58 2.77 61 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.534 0.389 0.318- 69 0.99 66 1.57 49 2.72
66 0.445 0.550 0.310- 69 0.99 65 1.57 62 2.45
67 0.255 0.488 0.324- 70 0.97 68 1.54
68 0.108 0.617 0.322- 70 0.98 67 1.54 53 2.73
69 0.437 0.465 0.314- 66 0.99 65 0.99
70 0.157 0.515 0.320- 67 0.97 68 0.98
71 0.586 0.415 0.388-
72 0.322 0.542 0.401-
73 0.460 0.419 0.402-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661570030 0.663543280 0.000712580
0.411715820 0.913433180 0.000497390
0.411790890 0.663608470 0.000792540
0.161685660 0.913523050 0.000654000
0.911859030 0.413312300 0.000789290
0.911909790 0.163368910 0.000878420
0.661807600 0.413471210 0.000720800
0.161757440 0.163674450 0.000760430
0.911685700 0.913520910 0.000786860
0.911504100 0.663491200 0.000689460
0.661700830 0.913375510 0.000670920
0.161705960 0.663573120 0.000731860
0.661887760 0.163247290 0.000800770
0.411859210 0.413354940 0.000711660
0.411667400 0.163330520 0.000848030
0.161727230 0.413298450 0.000792900
0.745142090 0.746424480 0.079655300
0.745238310 0.496493250 0.079671800
0.495294600 0.746599260 0.079762710
0.995482280 0.496353790 0.079760400
0.495248900 0.996483060 0.079681750
0.245606440 0.246969620 0.080171820
0.245394340 0.996759130 0.079504420
0.995905800 0.246818690 0.079969510
0.495414720 0.496349380 0.079648490
0.245396340 0.746482980 0.079580300
0.245429300 0.496354370 0.079574420
0.995228840 0.746268360 0.079537290
0.745297540 0.246566520 0.079737130
0.745002100 0.996663600 0.079786900
0.495015880 0.246666730 0.079785940
0.995304450 0.996596440 0.079768980
0.329134220 0.329834470 0.157855600
0.078657850 0.579544030 0.156987120
0.079511820 0.329600520 0.158075370
0.828455320 0.579053980 0.157240100
0.578735940 0.079617710 0.157606070
0.578837560 0.829466050 0.157387280
0.328885480 0.079195150 0.157459880
0.828539450 0.830137160 0.157151450
0.579173640 0.578945420 0.157453650
0.579868040 0.328590880 0.157186830
0.329398130 0.579877670 0.156803240
0.829614630 0.328817420 0.157290900
0.328291030 0.830222420 0.157120290
0.078857990 0.079757020 0.157461000
0.078169340 0.830648770 0.157002280
0.828831680 0.079743420 0.157557610
0.412586660 0.411787660 0.234762040
0.412752910 0.160454580 0.236779360
0.159648680 0.413721960 0.236781500
0.663322700 0.161261830 0.237028980
0.161448310 0.665791140 0.234471110
0.911834490 0.912902530 0.236766790
0.909795710 0.663970030 0.235537070
0.662038660 0.912401580 0.236664080
0.162564870 0.161492910 0.236804380
0.911618980 0.412267190 0.236761200
0.912662730 0.161977930 0.236757500
0.664885620 0.411793270 0.236202830
0.412506140 0.912342970 0.236681090
0.413359190 0.665362180 0.235885750
0.162509970 0.913061710 0.236664360
0.662306770 0.662246940 0.236764490
0.534459100 0.388764090 0.318109600
0.444779210 0.549773170 0.310454200
0.254975400 0.488012850 0.323886860
0.107873960 0.616825830 0.322268650
0.436939290 0.465432710 0.314496570
0.157389020 0.515413320 0.319538430
0.586228500 0.414830130 0.387962260
0.321953890 0.542382990 0.400992540
0.459524890 0.419019370 0.401686000
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 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66157003 0.66354328 0.00071258
0.41171582 0.91343318 0.00049739
0.41179089 0.66360847 0.00079254
0.16168566 0.91352305 0.00065400
0.91185903 0.41331230 0.00078929
0.91190979 0.16336891 0.00087842
0.66180760 0.41347121 0.00072080
0.16175744 0.16367445 0.00076043
0.91168570 0.91352091 0.00078686
0.91150410 0.66349120 0.00068946
0.66170083 0.91337551 0.00067092
0.16170596 0.66357312 0.00073186
0.66188776 0.16324729 0.00080077
0.41185921 0.41335494 0.00071166
0.41166740 0.16333052 0.00084803
0.16172723 0.41329845 0.00079290
0.74514209 0.74642448 0.07965530
0.74523831 0.49649325 0.07967180
0.49529460 0.74659926 0.07976271
0.99548228 0.49635379 0.07976040
0.49524890 0.99648306 0.07968175
0.24560644 0.24696962 0.08017182
0.24539434 0.99675913 0.07950442
0.99590580 0.24681869 0.07996951
0.49541472 0.49634938 0.07964849
0.24539634 0.74648298 0.07958030
0.24542930 0.49635437 0.07957442
0.99522884 0.74626836 0.07953729
0.74529754 0.24656652 0.07973713
0.74500210 0.99666360 0.07978690
0.49501588 0.24666673 0.07978594
0.99530445 0.99659644 0.07976898
0.32913422 0.32983447 0.15785560
0.07865785 0.57954403 0.15698712
0.07951182 0.32960052 0.15807537
0.82845532 0.57905398 0.15724010
0.57873594 0.07961771 0.15760607
0.57883756 0.82946605 0.15738728
0.32888548 0.07919515 0.15745988
0.82853945 0.83013716 0.15715145
0.57917364 0.57894542 0.15745365
0.57986804 0.32859088 0.15718683
0.32939813 0.57987767 0.15680324
0.82961463 0.32881742 0.15729090
0.32829103 0.83022242 0.15712029
0.07885799 0.07975702 0.15746100
0.07816934 0.83064877 0.15700228
0.82883168 0.07974342 0.15755761
0.41258666 0.41178766 0.23476204
0.41275291 0.16045458 0.23677936
0.15964868 0.41372196 0.23678150
0.66332270 0.16126183 0.23702898
0.16144831 0.66579114 0.23447111
0.91183449 0.91290253 0.23676679
0.90979571 0.66397003 0.23553707
0.66203866 0.91240158 0.23666408
0.16256487 0.16149291 0.23680438
0.91161898 0.41226719 0.23676120
0.91266273 0.16197793 0.23675750
0.66488562 0.41179327 0.23620283
0.41250614 0.91234297 0.23668109
0.41335919 0.66536218 0.23588575
0.16250997 0.91306171 0.23666436
0.66230677 0.66224694 0.23676449
0.53445910 0.38876409 0.31810960
0.44477921 0.54977317 0.31045420
0.25497540 0.48801285 0.32388686
0.10787396 0.61682583 0.32226865
0.43693929 0.46543271 0.31449657
0.15738902 0.51541332 0.31953843
0.58622850 0.41483013 0.38796226
0.32195389 0.54238299 0.40099254
0.45952489 0.41901937 0.40168600
position of ions in cartesian coordinates (Angst):
11.01307887 6.37103506 0.02070217
9.62822243 8.77036207 0.01445038
8.24416409 6.37166099 0.02302520
6.85666142 8.77122496 0.01900028
12.40086503 3.96843316 0.02293078
11.01587927 1.56859256 0.02552022
9.62945092 3.96995894 0.02094098
2.70070947 1.57152622 0.02209233
15.17182445 8.77120442 0.02286018
13.78378403 6.37053501 0.02003048
12.39946136 8.76980835 0.01949184
5.47130170 6.37132157 0.02126230
8.24323601 1.56742482 0.02326430
6.85765376 3.96884257 0.02067544
5.46952947 1.56822396 0.02463732
4.08415255 3.96830018 0.02303566
12.39908162 7.16682193 2.31417855
11.01466728 4.76709809 2.31465791
9.63001655 7.16850009 2.31729907
13.78832388 4.76575906 2.31723196
11.01472808 9.56776853 2.31494699
4.09207745 2.37128784 2.32918470
8.24614612 9.57041923 2.30979512
12.40973420 2.36983868 2.32330711
8.24410077 4.76571672 2.31398070
6.85877512 7.16738362 2.31199962
5.47256526 4.76576463 2.31182879
15.17090278 7.16532294 2.31075007
9.62986778 2.36741746 2.31655591
13.78471746 9.56950199 2.31800185
6.85557573 2.36837963 2.31797396
16.55942211 9.56885715 2.31748123
5.47749863 3.16691772 4.58608584
4.08474466 5.56451319 4.56085440
2.70866334 3.16467144 4.59247069
12.39495711 5.55980796 4.56820408
6.85774382 0.76445235 4.57883639
11.01561679 7.96414860 4.57248002
4.08533449 0.76039513 4.57458922
13.78775676 7.97059229 4.56562859
9.63059444 5.55876562 4.57440822
8.25046546 3.15497735 4.56665646
6.86652640 5.56771665 4.55551225
11.02063656 3.15715248 4.56967994
8.24202555 7.97141092 4.56472331
1.31641960 0.76578994 4.57462176
5.47131502 7.97550453 4.56129484
9.63122696 0.76565936 4.57742851
6.85703079 3.95379427 6.82040338
5.46562178 1.54061052 6.87901139
4.06345558 3.97236652 6.87907356
8.24813875 1.54836136 6.88626345
5.48074064 6.39261797 6.81195116
15.17004611 8.76526702 6.87864620
13.76749765 6.37513252 6.84291987
12.39780792 8.76045713 6.87566223
2.69756811 1.55058008 6.87973828
12.39241011 3.95839850 6.87848380
11.01651621 1.55523702 6.87837630
9.65427505 3.95384814 6.86226180
9.63094110 8.75989438 6.87615641
8.27127327 6.38849930 6.85304986
6.86324305 8.76679539 6.87567036
11.01406084 6.35858821 6.87857938
8.08058826 3.73273262 9.24185099
7.97886204 5.27866719 9.01944315
5.53216111 4.68567322 9.40969432
4.61533050 5.92247576 9.36268142
7.42440457 4.46886918 9.13688375
4.60212387 4.94875984 9.28336194
8.79904616 3.98300666 11.27123920
6.57614300 5.20771011 11.64980026
7.41751884 4.02322980 11.66994695
--------------------------------------------------------------------------------------------------------
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 4645 (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) : 0.4226966E+04 (-0.2538668E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14412.208680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006247 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851762
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403466.76533104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82683431
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00065902
eigenvalues EBANDS = 2468.36704597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.96581502 eV
energy without entropy = 4226.96647404 energy(sigma->0) = 4226.96603469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4331276E+04 (-0.3926408E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14412.208680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006247 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851762
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403466.76533104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82683431
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00341526
eigenvalues EBANDS = -1862.91294937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.31010604 eV
energy without entropy = -104.31352130 energy(sigma->0) = -104.31124446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3224339E+03 (-0.3012674E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14412.208680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006247 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851762
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403466.76533104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82683431
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01021360
eigenvalues EBANDS = -2185.35361617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.74397449 eV
energy without entropy = -426.75418810 energy(sigma->0) = -426.74737903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8499060E+01 (-0.8398914E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14412.208680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006247 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851762
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403466.76533104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82683431
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01250727
eigenvalues EBANDS = -2193.85496950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.24303416 eV
energy without entropy = -435.25554143 energy(sigma->0) = -435.24720325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.2955544E+00 (-0.2947797E+00)
number of electron 674.0000010 magnetization 69.8792398
augmentation part 188.3679231 magnetization 53.5839170
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14412.208680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99924E+01 rms(broyden)= 0.99920E+01
rms(prec ) = 0.10067E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851762
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403466.76533104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82683431
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01260758
eigenvalues EBANDS = -2194.15062424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.53858859 eV
energy without entropy = -435.55119617 energy(sigma->0) = -435.54279112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4657170E+02 (-0.1106005E+02)
number of electron 674.0000010 magnetization 67.1286150
augmentation part 199.3925846 magnetization 50.4196157
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.795953 electrons x Angstroem
Tr[quadrupol] -14398.687904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018534 eV
added-field ion interaction 6.683061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72553E+01 rms(broyden)= 0.72547E+01
rms(prec ) = 0.77683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.31679818
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402627.55225385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01423561
PAW double counting = 52109.61232514 -50401.53143635
entropy T*S EENTRO = 0.01751146
eigenvalues EBANDS = -2907.87155661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96689294 eV
energy without entropy = -388.98440440 energy(sigma->0) = -388.97273010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11330
total energy-change (2. order) :-0.4057231E+03 (-0.4326659E+02)
number of electron 674.0000009 magnetization 65.6032153
augmentation part 182.0663462 magnetization 46.1977649
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.444942 electrons x Angstroem
Tr[quadrupol] -14417.065990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.215167 eV
added-field ion interaction -131.030533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14767E+02 rms(broyden)= 0.14767E+02
rms(prec ) = 0.19776E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6093
1.0683 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1221.40657106
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403457.23140455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.52303705
PAW double counting = 56081.88972172 -54407.04461847
entropy T*S EENTRO = -0.01834476
eigenvalues EBANDS = -2304.24239981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -794.68995428 eV
energy without entropy = -794.67160951 energy(sigma->0) = -794.68383935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10018
total energy-change (2. order) : 0.2977038E+03 (-0.1106009E+02)
number of electron 674.0000010 magnetization 62.8074526
augmentation part 195.8243356 magnetization 50.6910832
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.998555 electrons x Angstroem
Tr[quadrupol] -14415.700302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.116850 eV
added-field ion interaction 52.557967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91060E+01 rms(broyden)= 0.91056E+01
rms(prec ) = 0.10257E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6288
1.3983 0.3230 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.09338779
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403226.01719375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.16299886
PAW double counting = 58054.28062093 -56403.91576139
entropy T*S EENTRO = -0.01191644
eigenvalues EBANDS = -2397.60578963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.98617016 eV
energy without entropy = -496.97425372 energy(sigma->0) = -496.98219801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.7640361E+02 (-0.6722064E+01)
number of electron 674.0000010 magnetization 60.1234523
augmentation part 199.7861970 magnetization 49.4898609
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.637696 electrons x Angstroem
Tr[quadrupol] -14395.956801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011897 eV
added-field ion interaction -12.964848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58785E+01 rms(broyden)= 0.58780E+01
rms(prec ) = 0.79637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
1.7044 0.6521 0.3783 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.67552655
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402611.72713420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.14511229
PAW double counting = 60792.63655234 -59171.63922524
entropy T*S EENTRO = -0.02078368
eigenvalues EBANDS = -2845.68008864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.58255710 eV
energy without entropy = -420.56177342 energy(sigma->0) = -420.57562921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) : 0.4553636E+02 (-0.3824153E+01)
number of electron 674.0000010 magnetization 58.0766564
augmentation part 200.3052722 magnetization 42.2654789
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.642306 electrons x Angstroem
Tr[quadrupol] -14417.849572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.078905 eV
added-field ion interaction -52.989342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31259E+01 rms(broyden)= 0.31257E+01
rms(prec ) = 0.42313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
1.8837 0.6085 0.6085 0.3689 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.58402355
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403141.95176378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50667744
PAW double counting = 61276.90344607 -59649.68051475
entropy T*S EENTRO = 0.01229070
eigenvalues EBANDS = -2239.44784340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.04620070 eV
energy without entropy = -375.05849140 energy(sigma->0) = -375.05029760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10379
total energy-change (2. order) :-0.1575156E+02 (-0.2027014E+01)
number of electron 674.0000010 magnetization 56.5005967
augmentation part 200.4836007 magnetization 40.9176289
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.275722 electrons x Angstroem
Tr[quadrupol] -14424.403138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002224 eV
added-field ion interaction 10.541533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44993E+01 rms(broyden)= 0.44986E+01
rms(prec ) = 0.59445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6936
2.1645 0.6961 0.4592 0.4592 0.1260 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.19157999
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403239.71017633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36304991
PAW double counting = 61920.94196448 -60297.64961697
entropy T*S EENTRO = -0.01751929
eigenvalues EBANDS = -2215.94452840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.79776315 eV
energy without entropy = -390.78024386 energy(sigma->0) = -390.79192339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9926
total energy-change (2. order) : 0.1422539E+02 (-0.5659994E+00)
number of electron 674.0000010 magnetization 55.6608161
augmentation part 200.7009841 magnetization 40.2759912
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.437401 electrons x Angstroem
Tr[quadrupol] -14418.918683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005597 eV
added-field ion interaction 15.417876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28226E+01 rms(broyden)= 0.28225E+01
rms(prec ) = 0.35639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
2.0227 0.6286 0.6286 0.4618 0.4618 0.1257 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.06454995
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403132.95850281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.65568079
PAW double counting = 62570.81476420 -60954.99612953
entropy T*S EENTRO = -0.00449388
eigenvalues EBANDS = -2305.17572735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.57237515 eV
energy without entropy = -376.56788127 energy(sigma->0) = -376.57087719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) : 0.2643682E+01 (-0.2854644E+00)
number of electron 674.0000010 magnetization 54.7144775
augmentation part 201.1994313 magnetization 38.6865267
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.558003 electrons x Angstroem
Tr[quadrupol] -14413.239006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009109 eV
added-field ion interaction 14.674343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20468E+01 rms(broyden)= 0.20467E+01
rms(prec ) = 0.26295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6346
2.0727 0.6324 0.6324 0.5943 0.1258 0.3802 0.3802 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.31750512
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403002.44511075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30804030
PAW double counting = 62237.54494843 -60618.67278339
entropy T*S EENTRO = 0.00201659
eigenvalues EBANDS = -2435.01079270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.92869293 eV
energy without entropy = -373.93070952 energy(sigma->0) = -373.92936513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.8744541E+00 (-0.1508017E+00)
number of electron 674.0000010 magnetization 52.9695084
augmentation part 201.1389080 magnetization 37.3381365
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.550799 electrons x Angstroem
Tr[quadrupol] -14410.152833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008875 eV
added-field ion interaction 19.415027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13288E+01 rms(broyden)= 0.13287E+01
rms(prec ) = 0.14469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
2.1406 0.7861 0.7861 0.6197 0.4062 0.4062 0.1258 0.2793 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.05842295
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402940.87995600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.46040214
PAW double counting = 62345.05377751 -60727.01400287
entropy T*S EENTRO = -0.01382148
eigenvalues EBANDS = -2498.49545276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.80314705 eV
energy without entropy = -374.78932556 energy(sigma->0) = -374.79853989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.4895528E+01 (-0.1227766E+00)
number of electron 674.0000010 magnetization 50.9478854
augmentation part 201.1027497 magnetization 35.8237556
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.530383 electrons x Angstroem
Tr[quadrupol] -14406.909486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008230 eV
added-field ion interaction 15.530471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15532E+01 rms(broyden)= 0.15531E+01
rms(prec ) = 0.18555E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
2.0547 0.8343 0.8343 0.6732 0.6732 0.4114 0.4114 0.1258 0.2472 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.17451222
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402899.85409680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.00219916
PAW double counting = 62570.01470668 -60953.54848081
entropy T*S EENTRO = -0.01746192
eigenvalues EBANDS = -2535.49753693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.69867491 eV
energy without entropy = -379.68121299 energy(sigma->0) = -379.69285427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.2846531E+01 (-0.1443819E+00)
number of electron 674.0000010 magnetization 48.9745362
augmentation part 200.6363858 magnetization 33.4537640
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.353954 electrons x Angstroem
Tr[quadrupol] -14409.161930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003665 eV
added-field ion interaction 7.196147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12951E+01 rms(broyden)= 0.12951E+01
rms(prec ) = 0.15578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6647
1.9207 1.0891 1.0891 0.7157 0.7157 0.4213 0.3810 0.3810 0.1258 0.2772
0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.84475269
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402979.57152561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38914127
PAW double counting = 62506.54834757 -60887.28006401
entropy T*S EENTRO = -0.00595126
eigenvalues EBANDS = -2451.49738968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.54520555 eV
energy without entropy = -382.53925429 energy(sigma->0) = -382.54322180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.3557342E+01 (-0.1463955E+00)
number of electron 674.0000010 magnetization 45.8213055
augmentation part 200.2647536 magnetization 30.6369721
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.186053 electrons x Angstroem
Tr[quadrupol] -14411.770679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001013 eV
added-field ion interaction 3.227485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94176E+00 rms(broyden)= 0.94173E+00
rms(prec ) = 0.10813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
1.8493 1.8493 1.1399 0.6895 0.6895 0.6695 0.3772 0.3772 0.1258 0.2761
0.2355 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.87874294
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403054.86699226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66102522
PAW double counting = 62417.62993919 -60796.17158088
entropy T*S EENTRO = -0.00491775
eigenvalues EBANDS = -2375.25624781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.10254788 eV
energy without entropy = -386.09763012 energy(sigma->0) = -386.10090863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11067
total energy-change (2. order) :-0.4995044E+01 (-0.1420872E+00)
number of electron 674.0000010 magnetization 43.5470749
augmentation part 200.1595858 magnetization 29.0107961
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.076097 electrons x Angstroem
Tr[quadrupol] -14413.105011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 3.363472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73940E+00 rms(broyden)= 0.73939E+00
rms(prec ) = 0.87516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7140
2.0319 2.0319 1.1120 0.6887 0.6887 0.7022 0.3970 0.3970 0.4037 0.1258
0.2568 0.2568 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.01557345
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403091.23017586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06280385
PAW double counting = 62399.37111629 -60777.72876804
entropy T*S EENTRO = -0.00511054
eigenvalues EBANDS = -2340.61051408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.09759145 eV
energy without entropy = -391.09248091 energy(sigma->0) = -391.09588794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10674
total energy-change (2. order) :-0.3185376E+01 (-0.7664332E-01)
number of electron 674.0000010 magnetization 40.6323972
augmentation part 200.2524564 magnetization 26.8359788
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.090213 electrons x Angstroem
Tr[quadrupol] -14412.647398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 4.794855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77023E+00 rms(broyden)= 0.77022E+00
rms(prec ) = 0.95079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7387
2.2129 2.2129 0.9484 0.9484 0.7431 0.7431 0.5958 0.3916 0.3916 0.1258
0.3378 0.2684 0.2333 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.44688738
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403075.56448945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.80603191
PAW double counting = 62373.47890641 -60752.27572471
entropy T*S EENTRO = -0.00979868
eigenvalues EBANDS = -2358.19226424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.28296791 eV
energy without entropy = -394.27316923 energy(sigma->0) = -394.27970169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11495
total energy-change (2. order) :-0.3506598E+01 (-0.1243080E+00)
number of electron 674.0000010 magnetization 38.9994131
augmentation part 200.3772849 magnetization 26.4644488
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.164584 electrons x Angstroem
Tr[quadrupol] -14412.105448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000792 eV
added-field ion interaction 9.238780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76351E+00 rms(broyden)= 0.76350E+00
rms(prec ) = 0.90739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
2.2345 2.2345 1.0260 1.0260 0.7574 0.7574 0.5146 0.5146 0.3825 0.3825
0.1258 0.2781 0.2499 0.2390 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.89025825
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403049.78373232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.39003026
PAW double counting = 62254.63298727 -60633.16402594
entropy T*S EENTRO = -0.01782813
eigenvalues EBANDS = -2389.76473836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.78956549 eV
energy without entropy = -397.77173736 energy(sigma->0) = -397.78362278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) :-0.1523574E+01 (-0.4059295E-01)
number of electron 674.0000010 magnetization 36.6892003
augmentation part 200.3998639 magnetization 24.8418840
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.202419 electrons x Angstroem
Tr[quadrupol] -14411.966146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001199 eV
added-field ion interaction 11.362588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72942E+00 rms(broyden)= 0.72941E+00
rms(prec ) = 0.86141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
2.4911 2.0693 1.2483 1.2483 0.7126 0.7126 0.6703 0.6703 0.3856 0.3856
0.1258 0.3224 0.2646 0.2498 0.1886 0.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.01366008
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403041.96670687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.36659092
PAW double counting = 62206.34854779 -60584.74396522
entropy T*S EENTRO = -0.02122231
eigenvalues EBANDS = -2400.33752783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.31313996 eV
energy without entropy = -399.29191765 energy(sigma->0) = -399.30606586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11337
total energy-change (2. order) :-0.2063762E+01 (-0.5621595E-01)
number of electron 674.0000010 magnetization 32.0591112
augmentation part 200.3735095 magnetization 21.0887569
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.226077 electrons x Angstroem
Tr[quadrupol] -14412.015424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001495 eV
added-field ion interaction 12.690610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74027E+00 rms(broyden)= 0.74027E+00
rms(prec ) = 0.87703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
3.6207 2.2633 1.4895 1.4895 0.7111 0.7111 0.6932 0.6932 0.6029 0.3873
0.3873 0.1258 0.3122 0.2661 0.2375 0.1888 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.34138518
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403040.86959364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.93133515
PAW double counting = 62166.55140367 -60544.87913093
entropy T*S EENTRO = -0.01619804
eigenvalues EBANDS = -2403.46358719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.37690232 eV
energy without entropy = -401.36070428 energy(sigma->0) = -401.37150297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12627
total energy-change (2. order) :-0.3294912E+01 (-0.1485096E+00)
number of electron 674.0000010 magnetization 27.4893605
augmentation part 200.2455531 magnetization 18.4258145
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.179522 electrons x Angstroem
Tr[quadrupol] -14412.967829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000943 eV
added-field ion interaction 9.006072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68077E+00 rms(broyden)= 0.68076E+00
rms(prec ) = 0.77630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
4.7575 2.3898 1.5487 1.5487 0.7222 0.7222 0.7203 0.7203 0.6744 0.3855
0.3855 0.1258 0.3552 0.2836 0.2683 0.2372 0.1888 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.65739968
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403059.29439231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.63109884
PAW double counting = 62055.56001672 -60433.28548137
entropy T*S EENTRO = -0.02135680
eigenvalues EBANDS = -2382.94658226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.67181401 eV
energy without entropy = -404.65045722 energy(sigma->0) = -404.66469508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12486
total energy-change (2. order) :-0.3008658E+01 (-0.1125551E+00)
number of electron 674.0000010 magnetization 25.6591857
augmentation part 200.1362168 magnetization 18.3909825
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.059456 electrons x Angstroem
Tr[quadrupol] -14414.642053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 2.805335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51625E+00 rms(broyden)= 0.51624E+00
rms(prec ) = 0.53896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
5.0912 2.4102 1.5803 1.5803 0.7256 0.7256 0.7427 0.7427 0.6208 0.3841
0.3841 0.1258 0.3427 0.2820 0.2820 0.2630 0.2371 0.1888 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.45750207
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403086.66011901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28751901
PAW double counting = 61925.56477188 -60302.49246240
entropy T*S EENTRO = -0.02647662
eigenvalues EBANDS = -2350.83869080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.68047239 eV
energy without entropy = -407.65399578 energy(sigma->0) = -407.67164686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.1862075E+01 (-0.1914737E-01)
number of electron 674.0000010 magnetization 24.8899561
augmentation part 200.0930413 magnetization 18.4500143
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.022183 electrons x Angstroem
Tr[quadrupol] -14415.491321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.840931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47750E+00 rms(broyden)= 0.47750E+00
rms(prec ) = 0.48751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8535
5.1285 2.4169 1.5896 1.5896 0.7263 0.7263 0.7437 0.7437 0.6105 0.3838
0.3838 0.3338 0.1258 0.2702 0.2702 0.2631 0.2374 0.1889 0.2040 0.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.81132507
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403098.39221189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.65151885
PAW double counting = 61885.89272800 -60262.61164668
entropy T*S EENTRO = -0.02929680
eigenvalues EBANDS = -2334.89244760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54254756 eV
energy without entropy = -409.51325076 energy(sigma->0) = -409.53278196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.6416505E+00 (-0.4029805E-02)
number of electron 674.0000010 magnetization 24.9150429
augmentation part 200.0795958 magnetization 18.8818001
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.053016 electrons x Angstroem
Tr[quadrupol] -14415.730839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction -3.450556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47607E+00 rms(broyden)= 0.47607E+00
rms(prec ) = 0.48372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8516
5.0348 2.3471 1.5574 1.5574 0.7404 0.7253 0.7253 0.7489 0.7489 0.5625
0.3855 0.3855 0.4586 0.3921 0.1258 0.3142 0.2654 0.2371 0.2004 0.1888
0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.20163236
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403103.57329415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.08230531
PAW double counting = 61875.42942069 -60252.10908879
entropy T*S EENTRO = -0.03005568
eigenvalues EBANDS = -2328.21260132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18419809 eV
energy without entropy = -410.15414241 energy(sigma->0) = -410.17417953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11260
total energy-change (2. order) :-0.4141466E-01 (-0.6995200E-03)
number of electron 674.0000010 magnetization 25.0220791
augmentation part 200.0787435 magnetization 18.9753569
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.045497 electrons x Angstroem
Tr[quadrupol] -14415.785399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -2.553947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47300E+00 rms(broyden)= 0.47300E+00
rms(prec ) = 0.47980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8169
5.0347 2.3512 1.5503 1.5503 0.7859 0.7249 0.7249 0.7548 0.7548 0.5784
0.3855 0.3855 0.4108 0.4108 0.1258 0.3156 0.2651 0.2372 0.1888 0.2000
0.1753 0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.09826308
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403103.42830752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03866416
PAW double counting = 61875.82308713 -60252.50700592
entropy T*S EENTRO = -0.03013299
eigenvalues EBANDS = -2329.24766418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22561276 eV
energy without entropy = -410.19547977 energy(sigma->0) = -410.21556843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) : 0.1836016E-01 (-0.1642226E-03)
number of electron 674.0000010 magnetization 24.6943444
augmentation part 200.0859750 magnetization 18.6078586
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.042679 electrons x Angstroem
Tr[quadrupol] -14415.709430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -2.141094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48445E+00 rms(broyden)= 0.48445E+00
rms(prec ) = 0.49507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8286
5.1423 2.3903 1.5497 1.5497 1.1701 0.7277 0.7277 0.7479 0.7479 0.5972
0.3415 0.3415 0.3830 0.3830 0.1258 0.3661 0.3661 0.3165 0.2655 0.2369
0.2015 0.1888 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.51112352
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403101.27502484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03194889
PAW double counting = 61877.55045838 -60254.24431801
entropy T*S EENTRO = -0.02980086
eigenvalues EBANDS = -2331.77912316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20725260 eV
energy without entropy = -410.17745174 energy(sigma->0) = -410.19731898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14359
total energy-change (2. order) :-0.1131663E+00 (-0.3270364E-02)
number of electron 674.0000010 magnetization 25.1613853
augmentation part 200.1251461 magnetization 19.2876438
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.044102 electrons x Angstroem
Tr[quadrupol] -14415.384195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -2.080890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54108E+00 rms(broyden)= 0.54108E+00
rms(prec ) = 0.56838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8408
5.1480 2.3810 1.6993 1.5508 1.5508 0.7302 0.7302 0.7540 0.7540 0.4947
0.4947 0.5568 0.3849 0.3849 0.4570 0.3826 0.1258 0.3105 0.2652 0.2375
0.1888 0.1985 0.1989 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57132403
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403089.81879183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90024383
PAW double counting = 61861.29914260 -60237.84254043
entropy T*S EENTRO = -0.02901407
eigenvalues EBANDS = -2343.42826646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.32041885 eV
energy without entropy = -410.29140478 energy(sigma->0) = -410.31074750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13557
total energy-change (2. order) : 0.2897545E+00 (-0.1793602E-02)
number of electron 674.0000010 magnetization 25.9039164
augmentation part 200.1511117 magnetization 19.9011253
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.026009 electrons x Angstroem
Tr[quadrupol] -14414.854586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.227212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61545E+00 rms(broyden)= 0.61545E+00
rms(prec ) = 0.66999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8457
5.0907 2.2896 2.3666 1.5490 1.5490 0.7313 0.7313 0.7617 0.7617 0.5993
0.5993 0.5301 0.5301 0.3853 0.3853 0.3757 0.3113 0.1258 0.2647 0.2378
0.2063 0.2063 0.1888 0.1988 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42503938
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403076.88852150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.16427710
PAW double counting = 61868.60465308 -60245.10534232
entropy T*S EENTRO = -0.02748904
eigenvalues EBANDS = -2357.23076457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03066437 eV
energy without entropy = -410.00317534 energy(sigma->0) = -410.02150136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12577
total energy-change (2. order) : 0.5131088E+00 (-0.1050518E-02)
number of electron 674.0000010 magnetization 26.4928349
augmentation part 200.1715769 magnetization 20.1881174
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.000545 electrons x Angstroem
Tr[quadrupol] -14414.332315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.025726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67055E+00 rms(broyden)= 0.67055E+00
rms(prec ) = 0.74748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8780
4.9363 3.4372 2.3739 1.5460 1.5460 0.7254 0.7254 0.7296 0.7296 0.7635
0.7635 0.5431 0.4974 0.4974 0.3864 0.3864 0.1258 0.3255 0.2647 0.2647
0.2577 0.2337 0.2088 0.1888 0.1943 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67799652
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403065.46079458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.66196483
PAW double counting = 61881.08211253 -60257.56111635
entropy T*S EENTRO = -0.02670847
eigenvalues EBANDS = -2369.91849352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51755557 eV
energy without entropy = -409.49084710 energy(sigma->0) = -409.50865275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11306
total energy-change (2. order) : 0.3812132E+00 (-0.4978364E-03)
number of electron 674.0000010 magnetization 29.2106309
augmentation part 200.1841361 magnetization 22.6511162
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.016623 electrons x Angstroem
Tr[quadrupol] -14413.981601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.784319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70572E+00 rms(broyden)= 0.70572E+00
rms(prec ) = 0.79689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9537
5.5802 4.7798 2.4117 1.5150 1.5150 0.8534 0.8534 0.7268 0.7268 0.7968
0.7968 0.6225 0.6225 0.6005 0.3853 0.3853 0.1258 0.3287 0.3287 0.3142
0.2648 0.2383 0.2125 0.2125 0.1888 0.1977 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43658215
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403057.81584926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.04849659
PAW double counting = 61887.53746413 -60263.96192517
entropy T*S EENTRO = -0.02662894
eigenvalues EBANDS = -2378.38196530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.13634232 eV
energy without entropy = -409.10971338 energy(sigma->0) = -409.12746601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16054
total energy-change (2. order) : 0.3659398E+00 (-0.7688102E-02)
number of electron 674.0000010 magnetization 31.4077311
augmentation part 200.2375382 magnetization 23.5229804
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.074263 electrons x Angstroem
Tr[quadrupol] -14412.663280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 3.282407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80608E+00 rms(broyden)= 0.80608E+00
rms(prec ) = 0.92917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9921
6.7075 4.8605 2.3943 1.5076 1.5076 0.9886 0.9886 0.7198 0.7198 0.7809
0.7809 0.7070 0.7070 0.5525 0.5525 0.3852 0.3852 0.3546 0.1258 0.3079
0.2626 0.2626 0.2381 0.2146 0.2146 0.1888 0.1973 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.93451643
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403027.96845356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.51768788
PAW double counting = 61899.56113619 -60275.58965636
entropy T*S EENTRO = -0.02385915
eigenvalues EBANDS = -2411.22925743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77040252 eV
energy without entropy = -408.74654337 energy(sigma->0) = -408.76244947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15170
total energy-change (2. order) : 0.1449017E+00 (-0.4901567E-02)
number of electron 674.0000010 magnetization 34.5845449
augmentation part 200.2383786 magnetization 25.5677089
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.088115 electrons x Angstroem
Tr[quadrupol] -14412.401896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction 3.894664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77050E+00 rms(broyden)= 0.77050E+00
rms(prec ) = 0.87532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0306
8.1285 4.8575 2.3689 1.5129 1.5129 1.1147 1.1147 0.8281 0.8281 0.7152
0.7152 0.7345 0.7345 0.5630 0.5630 0.3853 0.3853 0.3695 0.1258 0.3219
0.2802 0.2703 0.2374 0.2374 0.2157 0.2157 0.1888 0.1975 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.54670735
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403022.35000224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.85391535
PAW double counting = 61907.74936285 -60283.60826226
entropy T*S EENTRO = -0.01255637
eigenvalues EBANDS = -2417.83214897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.62550081 eV
energy without entropy = -408.61294444 energy(sigma->0) = -408.62131535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15297
total energy-change (2. order) : 0.4785278E-01 (-0.5760914E-02)
number of electron 674.0000010 magnetization 29.9071768
augmentation part 200.2347083 magnetization 19.8844625
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.125935 electrons x Angstroem
Tr[quadrupol] -14411.840582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction 5.566285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83196E+00 rms(broyden)= 0.83196E+00
rms(prec ) = 0.93189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9202
5.4254 4.1129 2.2879 1.4403 1.5202 1.5202 0.9796 0.9796 0.8381 0.8381
0.7189 0.7189 0.7216 0.7216 0.6067 0.6067 0.3853 0.3853 0.3508 0.1258
0.3163 0.2886 0.2668 0.2375 0.2312 0.2150 0.2150 0.1888 0.1974 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.21809197
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403012.51982570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.20994578
PAW double counting = 61948.33833530 -60324.38105407
entropy T*S EENTRO = -0.00731393
eigenvalues EBANDS = -2429.46331086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.57764803 eV
energy without entropy = -408.57033409 energy(sigma->0) = -408.57521005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15534
total energy-change (2. order) :-0.8641542E+00 (-0.7271602E-02)
number of electron 674.0000010 magnetization 13.1911713
augmentation part 200.1948682 magnetization 4.6013491
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.029906 electrons x Angstroem
Tr[quadrupol] -14413.446245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.321825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69470E+00 rms(broyden)= 0.69470E+00
rms(prec ) = 0.77367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
8.1120 3.2077 3.2077 2.0780 1.6521 1.6521 0.9155 0.9155 0.9795 0.9795
0.7203 0.7203 0.6867 0.6867 0.6547 0.6547 0.3854 0.3854 0.3957 0.3463
0.1258 0.2988 0.2682 0.2569 0.2389 0.2152 0.2152 0.1888 0.1974 0.2006
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97407014
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403044.77928989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08766058
PAW double counting = 61903.74413508 -60279.75022969
entropy T*S EENTRO = -0.01436859
eigenvalues EBANDS = -2392.73126337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.44180225 eV
energy without entropy = -409.42743367 energy(sigma->0) = -409.43701272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17900
total energy-change (2. order) :-0.1975690E+01 (-0.1142915E+00)
number of electron 674.0000010 magnetization 3.7712920
augmentation part 199.9623382 magnetization 1.9499357
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.385157 electrons x Angstroem
Tr[quadrupol] -14420.348531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004340 eV
added-field ion interaction -10.128839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52292E+00 rms(broyden)= 0.52284E+00
rms(prec ) = 0.53302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
11.2095 3.2360 3.2360 2.1556 1.7588 1.7588 1.0558 1.0558 0.9090 0.9090
0.7196 0.7196 0.7066 0.7066 0.6018 0.6018 0.4805 0.3854 0.3854 0.3513
0.1258 0.3033 0.2895 0.2645 0.2385 0.2265 0.2158 0.2158 0.1974 0.1888
0.1660 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.51909171
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403168.75146084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36396425
PAW double counting = 61792.62256071 -60169.17057341
entropy T*S EENTRO = 0.01441103
eigenvalues EBANDS = -2257.04296963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.41749271 eV
energy without entropy = -411.43190374 energy(sigma->0) = -411.42229639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17541
total energy-change (2. order) :-0.2744609E+01 (-0.4621784E-01)
number of electron 674.0000010 magnetization 4.0651792
augmentation part 199.1917922 magnetization 3.6033474
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.674536 electrons x Angstroem
Tr[quadrupol] -14423.999072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013311 eV
added-field ion interaction -11.701275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83615E+00 rms(broyden)= 0.83394E+00
rms(prec ) = 0.97066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
11.2414 3.2887 3.2887 2.1455 1.7276 1.7276 1.0816 1.0816 0.9083 0.9083
0.7196 0.7196 0.7065 0.7065 0.5939 0.5939 0.4851 0.3854 0.3854 0.0664
0.3525 0.1258 0.3025 0.2940 0.2644 0.2386 0.2313 0.2157 0.2157 0.1974
0.1888 0.1660 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.93768537
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403214.72090698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18147377
PAW double counting = 61694.76216228 -60071.14227084
entropy T*S EENTRO = 0.03719195
eigenvalues EBANDS = -2210.24492118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16210214 eV
energy without entropy = -414.19929409 energy(sigma->0) = -414.17449946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12790
total energy-change (2. order) : 0.3917726E+00 (-0.2097571E-02)
number of electron 674.0000010 magnetization 6.6421893
augmentation part 199.1696946 magnetization 6.2144144
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.662150 electrons x Angstroem
Tr[quadrupol] -14422.865126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012827 eV
added-field ion interaction -39.144784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85492E+00 rms(broyden)= 0.85483E+00
rms(prec ) = 0.99481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
11.2555 3.0407 3.0407 2.0984 1.8499 1.8499 1.0341 1.0341 0.8931 0.8931
0.7199 0.7199 0.7043 0.7043 0.5903 0.5903 0.4589 0.4589 0.5064 0.3853
0.3853 0.3567 0.1258 0.3031 0.3031 0.2644 0.2414 0.2385 0.2152 0.2152
0.1974 0.1661 0.1888 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.49466070
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403221.11651163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76388849
PAW double counting = 61696.97811312 -60073.32581514
entropy T*S EENTRO = 0.03645728
eigenvalues EBANDS = -2176.62860586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77032956 eV
energy without entropy = -413.80678684 energy(sigma->0) = -413.78248198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16541
total energy-change (2. order) :-0.1890034E+00 (-0.1628075E-01)
number of electron 674.0000010 magnetization 6.6908892
augmentation part 200.0128267 magnetization 5.7033847
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.404281 electrons x Angstroem
Tr[quadrupol] -14420.789073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004782 eV
added-field ion interaction -32.343697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51430E+00 rms(broyden)= 0.51069E+00
rms(prec ) = 0.65025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
12.2090 2.8930 2.8930 2.0918 2.0918 1.9398 0.9726 0.9726 0.9945 0.9945
0.8758 0.8758 0.7200 0.7200 0.5467 0.5467 0.5151 0.5151 0.4097 0.4097
0.3853 0.3853 0.1258 0.3437 0.3142 0.3091 0.2652 0.2471 0.2388 0.2149
0.2149 0.1974 0.1661 0.1888 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.30379237
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403164.96866424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37811387
PAW double counting = 61762.88374060 -60139.46029332
entropy T*S EENTRO = 0.00966608
eigenvalues EBANDS = -2239.13317181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95933296 eV
energy without entropy = -413.96899904 energy(sigma->0) = -413.96255499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16726
total energy-change (2. order) :-0.8041870E+00 (-0.1275856E-01)
number of electron 674.0000010 magnetization 6.6569201
augmentation part 200.0465838 magnetization 5.6558739
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.350526 electrons x Angstroem
Tr[quadrupol] -14420.643577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003595 eV
added-field ion interaction -29.088968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59961E+00 rms(broyden)= 0.59947E+00
rms(prec ) = 0.79360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
12.5103 3.0746 3.0746 2.2169 2.2169 1.7864 0.9681 0.9681 1.0286 1.0286
0.9870 0.9870 0.7214 0.7214 0.5896 0.5560 0.5560 0.5109 0.3854 0.3854
0.3504 0.3504 0.3612 0.3612 0.1258 0.3002 0.3002 0.2647 0.2438 0.2386
0.2151 0.2151 0.1974 0.1661 0.1888 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.55970805
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403144.68056229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86196624
PAW double counting = 61819.74238869 -60196.98995042
entropy T*S EENTRO = 0.00788543
eigenvalues EBANDS = -2262.29243914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76351996 eV
energy without entropy = -414.77140539 energy(sigma->0) = -414.76614844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15173
total energy-change (2. order) : 0.1538456E+00 (-0.4379914E-02)
number of electron 674.0000010 magnetization 5.5183953
augmentation part 200.0821311 magnetization 4.5447229
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.327079 electrons x Angstroem
Tr[quadrupol] -14420.205335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003130 eV
added-field ion interaction -28.119019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55586E+00 rms(broyden)= 0.55585E+00
rms(prec ) = 0.72325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
13.5081 3.1842 3.1842 2.2367 2.2367 1.7288 1.1992 1.1992 0.9466 0.9466
0.9153 0.9153 0.7222 0.7222 0.5935 0.5935 0.5992 0.4917 0.4917 0.3734
0.3734 0.3854 0.3854 0.3601 0.1258 0.3065 0.3065 0.2648 0.2459 0.2386
0.2150 0.2150 0.1661 0.2113 0.1974 0.1888 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.53012177
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403124.24483201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93279126
PAW double counting = 61846.19484095 -60223.85168424
entropy T*S EENTRO = 0.00567412
eigenvalues EBANDS = -2283.20406971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60967438 eV
energy without entropy = -414.61534850 energy(sigma->0) = -414.61156575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14991
total energy-change (2. order) :-0.2171159E+00 (-0.3727864E-02)
number of electron 674.0000010 magnetization 1.8921845
augmentation part 200.1283631 magnetization 1.1236173
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.313688 electrons x Angstroem
Tr[quadrupol] -14419.700615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002879 eV
added-field ion interaction -27.903768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47137E+00 rms(broyden)= 0.47136E+00
rms(prec ) = 0.60083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2101
17.5297 3.0102 3.0102 2.3235 2.3235 1.6816 1.4219 1.4219 0.9491 0.9491
0.9255 0.9255 0.7196 0.7196 0.6554 0.6554 0.6193 0.5333 0.5333 0.3869
0.3869 0.3853 0.3853 0.3740 0.1258 0.3375 0.3023 0.3023 0.2649 0.2451
0.2387 0.2150 0.2150 0.1974 0.1888 0.1880 0.1661 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.74562458
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403102.29990649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51646753
PAW double counting = 61840.50491549 -60218.23922741
entropy T*S EENTRO = 0.00555172
eigenvalues EBANDS = -2305.08769914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82679024 eV
energy without entropy = -414.83234196 energy(sigma->0) = -414.82864081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16201
total energy-change (2. order) :-0.3776808E+00 (-0.8028444E-02)
number of electron 674.0000010 magnetization 0.5205046
augmentation part 200.1989185 magnetization 0.4687449
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.333476 electrons x Angstroem
Tr[quadrupol] -14419.278674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003253 eV
added-field ion interaction -27.674037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32675E+00 rms(broyden)= 0.32675E+00
rms(prec ) = 0.38777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
19.5515 2.8627 2.8627 2.4673 2.4673 1.6306 1.4603 1.4603 0.9567 0.9567
0.9127 0.9127 0.7188 0.7188 0.6648 0.6648 0.6418 0.5086 0.5086 0.3810
0.3810 0.3853 0.3853 0.4109 0.1258 0.3437 0.3140 0.3140 0.2829 0.2651
0.2428 0.2388 0.2151 0.2151 0.1974 0.1888 0.1881 0.1661 0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.97498054
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403070.67150681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74871815
PAW double counting = 61815.43651418 -60193.18659320
entropy T*S EENTRO = 0.00391562
eigenvalues EBANDS = -2336.53798297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20447100 eV
energy without entropy = -415.20838663 energy(sigma->0) = -415.20577621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13289
total energy-change (2. order) :-0.3544294E+00 (-0.1611975E-02)
number of electron 674.0000010 magnetization 0.8339050
augmentation part 200.1876569 magnetization 1.0843165
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.358750 electrons x Angstroem
Tr[quadrupol] -14419.387006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003765 eV
added-field ion interaction -28.701070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28083E+00 rms(broyden)= 0.28082E+00
rms(prec ) = 0.32780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
19.9450 2.8558 2.8558 2.4928 2.4928 1.5875 1.5273 1.5273 0.9508 0.9508
0.8728 0.8728 0.7174 0.7174 0.6539 0.6539 0.6576 0.5316 0.5316 0.4635
0.4635 0.3854 0.3854 0.3696 0.3696 0.3577 0.1258 0.3093 0.3035 0.2646
0.2483 0.2391 0.2423 0.2150 0.2150 0.1974 0.1888 0.1881 0.1661 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.94743619
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403069.11459819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.28461237
PAW double counting = 61824.44466793 -60202.41633989
entropy T*S EENTRO = 0.00439704
eigenvalues EBANDS = -2336.73655928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55890036 eV
energy without entropy = -415.56329739 energy(sigma->0) = -415.56036604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11747
total energy-change (2. order) :-0.2108617E+00 (-0.7620012E-03)
number of electron 674.0000010 magnetization 1.7261433
augmentation part 200.1725158 magnetization 1.9211857
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.358897 electrons x Angstroem
Tr[quadrupol] -14419.290909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003768 eV
added-field ion interaction -27.642006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26157E+00 rms(broyden)= 0.26157E+00
rms(prec ) = 0.30653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
20.7789 2.8388 2.8388 2.1267 2.1267 1.9866 1.9866 1.5364 0.9859 0.9859
0.8696 0.8696 0.8405 0.8405 0.7205 0.7205 0.6295 0.6295 0.6332 0.5248
0.5248 0.3784 0.3784 0.3854 0.3854 0.3609 0.1258 0.3276 0.3060 0.2996
0.2650 0.2151 0.2151 0.2462 0.2387 0.2300 0.1974 0.1888 0.1881 0.1661
0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.00649640
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403065.36152954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01150900
PAW double counting = 61845.15281535 -60223.34813292
entropy T*S EENTRO = 0.00404691
eigenvalues EBANDS = -2341.26245074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76976205 eV
energy without entropy = -415.77380896 energy(sigma->0) = -415.77111102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12740
total energy-change (2. order) :-0.1735716E+00 (-0.1706137E-02)
number of electron 674.0000010 magnetization 1.5277813
augmentation part 200.1784058 magnetization 1.5168863
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.344838 electrons x Angstroem
Tr[quadrupol] -14418.740688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003479 eV
added-field ion interaction -25.530351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21720E+00 rms(broyden)= 0.21720E+00
rms(prec ) = 0.25020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
21.4847 2.7646 2.7646 2.2766 2.2766 1.9001 1.9001 1.5795 1.0039 1.0039
0.9430 0.9430 0.8474 0.8474 0.7206 0.7206 0.6497 0.6497 0.6388 0.5047
0.5047 0.3787 0.3787 0.3853 0.3853 0.3721 0.1258 0.3368 0.3071 0.3071
0.3000 0.2647 0.2454 0.2385 0.2151 0.2151 0.2258 0.1974 0.1888 0.1881
0.1661 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.11844063
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403048.57312429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62752215
PAW double counting = 61860.10372530 -60238.42960469
entropy T*S EENTRO = 0.00262653
eigenvalues EBANDS = -2359.82040278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94333367 eV
energy without entropy = -415.94596020 energy(sigma->0) = -415.94420918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.1210679E+00 (-0.7018397E-03)
number of electron 674.0000010 magnetization 1.3462034
augmentation part 200.1849190 magnetization 1.3527262
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.352065 electrons x Angstroem
Tr[quadrupol] -14418.549692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003626 eV
added-field ion interaction -25.014952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17691E+00 rms(broyden)= 0.17691E+00
rms(prec ) = 0.19766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
21.6893 2.7234 2.7234 2.2582 2.2582 1.9587 1.9587 1.5454 1.0105 1.0105
1.0191 1.0191 0.8603 0.8603 0.7203 0.7203 0.6520 0.6520 0.6445 0.4771
0.4771 0.3778 0.3778 0.3853 0.3853 0.3985 0.3985 0.3615 0.1258 0.3091
0.3091 0.2851 0.2651 0.2457 0.2387 0.2151 0.2151 0.2269 0.1974 0.1888
0.1881 0.1661 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.63369254
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403041.54375157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37222967
PAW double counting = 61853.93661045 -60232.22576864
entropy T*S EENTRO = 0.00234865
eigenvalues EBANDS = -2367.26724617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06440159 eV
energy without entropy = -416.06675024 energy(sigma->0) = -416.06518447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.1026872E+00 (-0.3124252E-03)
number of electron 674.0000010 magnetization 1.2610904
augmentation part 200.1869168 magnetization 1.2846649
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.355045 electrons x Angstroem
Tr[quadrupol] -14418.395912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003688 eV
added-field ion interaction -25.226702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15337E+00 rms(broyden)= 0.15337E+00
rms(prec ) = 0.16814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
21.6963 2.6647 2.6647 2.3188 2.3188 2.0832 2.0832 1.4943 1.2401 1.2401
0.9749 0.9749 0.9020 0.9020 0.7192 0.7192 0.6377 0.6252 0.6252 0.5785
0.5785 0.4979 0.4979 0.3772 0.3772 0.3854 0.3854 0.3602 0.1258 0.3275
0.3006 0.3006 0.2650 0.2688 0.2448 0.2386 0.2151 0.2151 0.2256 0.1974
0.1888 0.1881 0.1661 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.42188061
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403037.50052036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19409991
PAW double counting = 61852.29723919 -60230.58627214
entropy T*S EENTRO = 0.00219285
eigenvalues EBANDS = -2371.02319234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16708880 eV
energy without entropy = -416.16928165 energy(sigma->0) = -416.16781975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11480
total energy-change (2. order) :-0.9184227E-01 (-0.4927595E-03)
number of electron 674.0000010 magnetization 2.9100522
augmentation part 200.1919663 magnetization 2.9219974
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.358831 electrons x Angstroem
Tr[quadrupol] -14418.192552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003767 eV
added-field ion interaction -24.425123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12773E+00 rms(broyden)= 0.12772E+00
rms(prec ) = 0.13809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
19.5482 2.9699 2.3537 2.3537 2.3297 2.3297 1.2554 1.2554 0.9456 0.9456
0.9352 0.9352 0.7721 0.7721 0.4390 0.4390 0.6740 0.6367 0.6367 0.5322
0.5322 0.3593 0.3593 0.4044 0.1431 0.3252 0.3252 0.3139 0.2944 0.1661
0.1614 0.2020 0.2020 0.1909 0.1888 0.2006 0.2537 0.2448 0.2311 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.22338133
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -403030.76787968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99923770
PAW double counting = 61851.70807211 -60230.02381574
entropy T*S EENTRO = 0.00193040
eigenvalues EBANDS = -2378.42734067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25893107 eV
energy without entropy = -416.26086147 energy(sigma->0) = -416.25957454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16222
total energy-change (2. order) : 0.2496578E-01 (-0.7447132E-02)
number of electron 674.0000010 magnetization 0.9449689
augmentation part 200.2061830 magnetization 0.5632883
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.295515 electrons x Angstroem
Tr[quadrupol] -14416.637168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002555 eV
added-field ion interaction -19.233592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12618E+00 rms(broyden)= 0.12618E+00
rms(prec ) = 0.13743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
21.3230 3.0879 2.2771 2.2771 2.3079 2.3079 1.8608 0.8415 0.8415 0.9619
0.9619 0.8712 0.8712 0.8788 0.8788 0.4474 0.4474 0.6398 0.6398 0.5482
0.5482 0.3777 0.3777 0.4226 0.3365 0.3365 0.1419 0.3161 0.3015 0.2887
0.1613 0.1661 0.2059 0.2059 0.2474 0.2414 0.2333 0.2333 0.1985 0.1888
0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.41612386
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402994.30794474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66506956
PAW double counting = 61885.65983398 -60264.27412327
entropy T*S EENTRO = 0.00221702
eigenvalues EBANDS = -2419.42262519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23396529 eV
energy without entropy = -416.23618231 energy(sigma->0) = -416.23470430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13204
total energy-change (2. order) :-0.1291403E+00 (-0.1334257E-02)
number of electron 674.0000010 magnetization -0.0962292
augmentation part 200.2143679 magnetization -0.1233441
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.315790 electrons x Angstroem
Tr[quadrupol] -14416.777683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002917 eV
added-field ion interaction -19.611002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52502E-01 rms(broyden)= 0.52499E-01
rms(prec ) = 0.55016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
22.3141 2.2950 2.2950 3.0159 2.3773 2.3773 2.2288 0.8376 0.8376 1.0499
1.0499 0.9603 0.9603 0.8553 0.8553 0.6854 0.6394 0.6394 0.4506 0.4506
0.5354 0.5354 0.3667 0.3667 0.3973 0.1379 0.3251 0.3251 0.3088 0.3039
0.2874 0.1613 0.1660 0.2080 0.2080 0.2471 0.2328 0.2328 0.2389 0.1990
0.1895 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.03835188
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402992.70892151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50019381
PAW double counting = 61868.82078295 -60247.53485086
entropy T*S EENTRO = 0.00030684
eigenvalues EBANDS = -2420.50645219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36310560 eV
energy without entropy = -416.36341244 energy(sigma->0) = -416.36320788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12750
total energy-change (2. order) :-0.1151762E+00 (-0.1006099E-02)
number of electron 674.0000010 magnetization 0.5959066
augmentation part 200.2083541 magnetization 0.7603736
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.321001 electrons x Angstroem
Tr[quadrupol] -14416.729761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003014 eV
added-field ion interaction -18.976818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69321E-01 rms(broyden)= 0.69320E-01
rms(prec ) = 0.72461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
21.9770 2.9985 2.2380 2.2380 2.4529 2.4529 2.0577 1.4311 1.2629 0.8574
0.8574 0.9827 0.9827 0.8626 0.8626 0.7623 0.6373 0.6373 0.4441 0.4441
0.5434 0.5434 0.3938 0.3938 0.3970 0.3874 0.1321 0.3224 0.3192 0.3192
0.2989 0.1614 0.1659 0.2766 0.2083 0.2083 0.2470 0.2386 0.2327 0.2327
0.1986 0.1894 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.67243810
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402988.99908870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39998198
PAW double counting = 61863.67338321 -60242.46990436
entropy T*S EENTRO = 0.00136300
eigenvalues EBANDS = -2424.78393847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47828176 eV
energy without entropy = -416.47964476 energy(sigma->0) = -416.47873609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12942
total energy-change (2. order) :-0.1512996E+00 (-0.1465989E-02)
number of electron 674.0000010 magnetization 0.7389333
augmentation part 200.2050741 magnetization 0.7628166
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.304258 electrons x Angstroem
Tr[quadrupol] -14416.222378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002708 eV
added-field ion interaction -17.079272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39504E-01 rms(broyden)= 0.39504E-01
rms(prec ) = 0.42873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
21.8321 3.4833 2.2154 2.2154 2.5167 2.5167 2.1640 2.1640 0.8706 0.8706
0.9729 0.9729 0.9214 0.9214 0.8444 0.8444 0.7244 0.4441 0.4441 0.6311
0.6311 0.5355 0.5355 0.3918 0.3918 0.3953 0.1314 0.3386 0.3244 0.3161
0.3161 0.2960 0.1614 0.1659 0.2701 0.2085 0.2085 0.2468 0.2383 0.2322
0.2322 0.1985 0.1892 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.57029103
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402977.20425665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22853974
PAW double counting = 61869.91158132 -60248.66871907
entropy T*S EENTRO = 0.00080310
eigenvalues EBANDS = -2438.49530433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62958138 eV
energy without entropy = -416.63038448 energy(sigma->0) = -416.62984908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11991
total energy-change (2. order) :-0.8053790E-01 (-0.6708960E-03)
number of electron 674.0000010 magnetization 0.5159560
augmentation part 200.2053564 magnetization 0.4862824
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.294394 electrons x Angstroem
Tr[quadrupol] -14415.798346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002535 eV
added-field ion interaction -15.647192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35106E-01 rms(broyden)= 0.35106E-01
rms(prec ) = 0.36446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
14.7589 2.9027 2.9027 2.8089 2.8089 2.7277 1.7019 1.7019 0.5957 0.5957
0.7840 0.7840 0.7826 0.7826 0.7219 0.7219 0.5728 0.5728 0.4591 0.4591
0.4709 0.0894 0.3887 0.3887 0.3940 0.3416 0.1614 0.1659 0.3124 0.3047
0.2945 0.1897 0.1960 0.1960 0.2130 0.2635 0.2635 0.2278 0.2391 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.00254362
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402967.20809772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10367305
PAW double counting = 61870.98233345 -60249.67714250
entropy T*S EENTRO = 0.00060156
eigenvalues EBANDS = -2449.94151421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71011928 eV
energy without entropy = -416.71072084 energy(sigma->0) = -416.71031980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11111
total energy-change (2. order) :-0.4779142E-01 (-0.2229928E-03)
number of electron 674.0000010 magnetization -0.2013282
augmentation part 200.2042767 magnetization -0.2078461
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.291367 electrons x Angstroem
Tr[quadrupol] -14415.845485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002484 eV
added-field ion interaction -11.139672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28251E-01 rms(broyden)= 0.28251E-01
rms(prec ) = 0.30333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
15.2298 4.0417 2.6380 2.6380 2.3311 2.3311 1.7589 1.7589 0.6895 0.6895
1.0274 1.0274 0.7694 0.7694 0.6966 0.6966 0.6179 0.5701 0.5701 0.5327
0.0904 0.4669 0.3693 0.3693 0.4006 0.3499 0.1614 0.1660 0.3182 0.3068
0.3068 0.1898 0.1964 0.1964 0.2132 0.2895 0.2277 0.2616 0.2616 0.2403
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.51011489
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402964.65412909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06904217
PAW double counting = 61872.16747669 -60250.86623494
entropy T*S EENTRO = 0.00077504
eigenvalues EBANDS = -2457.01243894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75791070 eV
energy without entropy = -416.75868574 energy(sigma->0) = -416.75816905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12349
total energy-change (2. order) :-0.4462703E-01 (-0.5995238E-03)
number of electron 674.0000010 magnetization -0.2534482
augmentation part 200.2038896 magnetization -0.1447143
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.301078 electrons x Angstroem
Tr[quadrupol] -14415.670753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002652 eV
added-field ion interaction -10.612636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32800E-01 rms(broyden)= 0.32799E-01
rms(prec ) = 0.33583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
15.2404 4.6391 2.6541 2.6541 2.2287 2.2287 1.8503 1.8503 1.1444 1.1444
0.6875 0.6875 0.7548 0.7548 0.7290 0.6928 0.6928 0.5708 0.5708 0.5133
0.0904 0.4764 0.3674 0.3674 0.4199 0.3896 0.3529 0.1660 0.1614 0.1898
0.1964 0.1964 0.3174 0.2995 0.2995 0.2139 0.2281 0.2406 0.2419 0.2656
0.2656 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.03698295
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402960.91613574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99077766
PAW double counting = 61866.98545668 -60245.66980808
entropy T*S EENTRO = 0.00095810
eigenvalues EBANDS = -2461.25825278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80253773 eV
energy without entropy = -416.80349583 energy(sigma->0) = -416.80285710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11605
total energy-change (2. order) :-0.4048460E-01 (-0.2731179E-03)
number of electron 674.0000010 magnetization -0.0583853
augmentation part 200.2007721 magnetization 0.0469161
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.307893 electrons x Angstroem
Tr[quadrupol] -14415.548424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002773 eV
added-field ion interaction -9.934217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29121E-01 rms(broyden)= 0.29121E-01
rms(prec ) = 0.29835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
15.2733 5.6935 2.5982 2.5982 2.1137 2.1137 2.0178 2.0178 1.4797 1.1810
0.7116 0.7116 0.8728 0.7544 0.7544 0.6941 0.6941 0.5938 0.5938 0.5297
0.5297 0.3939 0.3939 0.0915 0.4480 0.3942 0.3680 0.1614 0.1659 0.3231
0.3077 0.3077 0.2946 0.1903 0.1903 0.1979 0.2157 0.2646 0.2646 0.2276
0.2407 0.2407 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.71528046
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402958.79110728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94144366
PAW double counting = 61868.84906560 -60247.53946407
entropy T*S EENTRO = 0.00088407
eigenvalues EBANDS = -2464.04660826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84302233 eV
energy without entropy = -416.84390640 energy(sigma->0) = -416.84331702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12621
total energy-change (2. order) :-0.5932367E-01 (-0.5045634E-03)
number of electron 674.0000010 magnetization -0.1144969
augmentation part 200.1914308 magnetization -0.0640586
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.330891 electrons x Angstroem
Tr[quadrupol] -14414.675248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003203 eV
added-field ion interaction -25.485047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20146E-01 rms(broyden)= 0.20144E-01
rms(prec ) = 0.23672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
16.6839 6.6999 2.6249 2.6249 2.5097 2.1377 2.1377 1.6855 1.6855 1.1606
0.6722 0.6722 0.9415 0.7723 0.7723 0.6865 0.6865 0.5719 0.5719 0.5680
0.5680 0.4955 0.4146 0.4146 0.0881 0.4382 0.3897 0.3520 0.1656 0.1614
0.1894 0.1894 0.1980 0.3212 0.3036 0.3036 0.2905 0.2145 0.2653 0.2653
0.2277 0.2393 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.16402046
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402959.04875574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89486421
PAW double counting = 61874.98045558 -60253.71046116
entropy T*S EENTRO = 0.00063679
eigenvalues EBANDS = -2448.21058963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90234600 eV
energy without entropy = -416.90298279 energy(sigma->0) = -416.90255827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.3433221E-01 (-0.1377170E-03)
number of electron 674.0000010 magnetization -0.0193720
augmentation part 200.1869247 magnetization 0.0314237
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.347304 electrons x Angstroem
Tr[quadrupol] -14414.315638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003529 eV
added-field ion interaction -34.002665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17071E-01 rms(broyden)= 0.17070E-01
rms(prec ) = 0.17875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
9.5120 5.2020 2.8115 2.8115 2.6224 1.9229 1.9229 1.5099 0.7499 0.7499
1.0746 0.9540 0.6519 0.6519 0.6608 0.6608 0.6254 0.5245 0.4389 0.4389
0.4813 0.0897 0.4254 0.3813 0.3586 0.3586 0.1660 0.1614 0.3238 0.3134
0.2993 0.1886 0.1927 0.2063 0.2687 0.2204 0.2300 0.2369 0.2483 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.64607706
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402961.01399221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85922439
PAW double counting = 61874.20955955 -60252.94784872
entropy T*S EENTRO = 0.00066249
eigenvalues EBANDS = -2437.71784424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93667821 eV
energy without entropy = -416.93734070 energy(sigma->0) = -416.93689904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10695
total energy-change (2. order) :-0.1968244E-01 (-0.5116979E-04)
number of electron 674.0000010 magnetization 0.0609971
augmentation part 200.1849378 magnetization 0.0852495
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.355088 electrons x Angstroem
Tr[quadrupol] -14414.149552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003689 eV
added-field ion interaction -39.002588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15511E-01 rms(broyden)= 0.15511E-01
rms(prec ) = 0.16987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0719
8.7892 7.1345 2.8353 2.8353 2.6316 1.9498 1.9498 1.7164 0.8303 0.8303
0.9897 0.9897 0.6378 0.6378 0.6693 0.6693 0.6269 0.6269 0.4948 0.4948
0.4118 0.4118 0.0842 0.3783 0.3783 0.3567 0.1660 0.1613 0.3281 0.3126
0.3072 0.1888 0.1976 0.2096 0.2096 0.2814 0.2676 0.2297 0.2378 0.2459
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.64599421
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402962.68181038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83440928
PAW double counting = 61872.32194166 -60251.04516367
entropy T*S EENTRO = 0.00058378
eigenvalues EBANDS = -2431.05979901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95636065 eV
energy without entropy = -416.95694443 energy(sigma->0) = -416.95655524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11650
total energy-change (2. order) :-0.4190102E-01 (-0.9627631E-04)
number of electron 674.0000010 magnetization 0.1561841
augmentation part 200.1819250 magnetization 0.1534753
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.366673 electrons x Angstroem
Tr[quadrupol] -14414.049543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003933 eV
added-field ion interaction -41.369086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12349E-01 rms(broyden)= 0.12348E-01
rms(prec ) = 0.14703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
8.7505 8.7505 2.8114 2.8114 2.6243 2.0666 1.9337 1.9337 0.8047 0.8047
1.0944 0.9999 0.6359 0.6359 0.7315 0.6867 0.6867 0.6466 0.4373 0.4373
0.4888 0.4888 0.4742 0.0850 0.3824 0.3589 0.3444 0.3139 0.3139 0.2964
0.1660 0.1613 0.1889 0.2008 0.2066 0.2066 0.2201 0.2698 0.2375 0.2498
0.2423 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.27925165
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402963.61088279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78497815
PAW double counting = 61870.55036322 -60249.23905038
entropy T*S EENTRO = 0.00045604
eigenvalues EBANDS = -2427.79086104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99826167 eV
energy without entropy = -416.99871771 energy(sigma->0) = -416.99841368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10948
total energy-change (2. order) :-0.3127620E-01 (-0.2924372E-04)
number of electron 674.0000010 magnetization 0.0539201
augmentation part 200.1805762 magnetization 0.0271735
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.373695 electrons x Angstroem
Tr[quadrupol] -14414.017902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004085 eV
added-field ion interaction -43.276213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11004E-01 rms(broyden)= 0.11004E-01
rms(prec ) = 0.12355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1242
9.2021 9.2021 2.7653 2.7653 2.6151 2.2721 1.9268 1.9268 1.3300 0.9109
0.9109 0.9392 0.5927 0.5927 0.8021 0.7220 0.7220 0.6495 0.4475 0.4475
0.5476 0.5082 0.5082 0.0854 0.3853 0.3853 0.3500 0.3452 0.3128 0.3128
0.2954 0.1613 0.1663 0.1886 0.1929 0.2005 0.2005 0.2172 0.2677 0.2485
0.2451 0.2366 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.37197233
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402965.10517792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76182701
PAW double counting = 61869.44074240 -60248.12130084
entropy T*S EENTRO = 0.00051508
eigenvalues EBANDS = -2424.40559940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02953786 eV
energy without entropy = -417.03005294 energy(sigma->0) = -417.02970955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.1965741E-01 (-0.1088893E-04)
number of electron 674.0000010 magnetization 0.0117170
augmentation part 200.1837725 magnetization 0.0049997
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.379195 electrons x Angstroem
Tr[quadrupol] -14414.018197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004207 eV
added-field ion interaction -43.913177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92675E-02 rms(broyden)= 0.92673E-02
rms(prec ) = 0.11383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1243
9.3303 9.3303 2.7722 2.7722 2.6245 2.5071 1.9207 1.9207 1.3530 0.9171
0.9171 0.8951 0.8579 0.7736 0.7736 0.6019 0.6019 0.5868 0.5868 0.5556
0.4473 0.4473 0.4810 0.4810 0.0848 0.3867 0.3578 0.3578 0.3374 0.3159
0.3159 0.2955 0.1659 0.1613 0.1883 0.1883 0.2001 0.2026 0.2188 0.2685
0.2487 0.2448 0.2352 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.73488699
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402965.31273485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73967484
PAW double counting = 61867.26071243 -60245.93913599
entropy T*S EENTRO = 0.00052939
eigenvalues EBANDS = -2423.56061156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04919527 eV
energy without entropy = -417.04972466 energy(sigma->0) = -417.04937174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8600
total energy-change (2. order) :-0.1020120E-01 (-0.6026828E-05)
number of electron 674.0000010 magnetization 0.0354781
augmentation part 200.1856885 magnetization 0.0361641
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.382219 electrons x Angstroem
Tr[quadrupol] -14414.024157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004274 eV
added-field ion interaction -44.263390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84973E-02 rms(broyden)= 0.84972E-02
rms(prec ) = 0.10001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0650
9.5614 6.9246 2.5044 2.5044 1.8967 1.8967 1.4955 1.4955 1.2037 0.9449
0.9449 0.9446 0.7582 0.7582 0.7328 0.4962 0.4962 0.6309 0.5080 0.5080
0.4927 0.0809 0.3788 0.3788 0.3649 0.3498 0.1612 0.1657 0.3263 0.1871
0.1871 0.3008 0.2849 0.2726 0.2288 0.2589 0.2368 0.2442 0.2442 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.38460689
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402965.49804682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72824922
PAW double counting = 61866.45015389 -60245.13073366
entropy T*S EENTRO = 0.00055328
eigenvalues EBANDS = -2423.02166274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05939647 eV
energy without entropy = -417.05994975 energy(sigma->0) = -417.05958090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8465
total energy-change (2. order) :-0.4445702E-02 (-0.6968540E-05)
number of electron 674.0000010 magnetization -0.0043215
augmentation part 200.1860537 magnetization -0.0084476
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.383151 electrons x Angstroem
Tr[quadrupol] -14414.029111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004295 eV
added-field ion interaction -44.371263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76652E-02 rms(broyden)= 0.76650E-02
rms(prec ) = 0.88656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
10.3045 6.4009 2.8323 1.8796 1.8796 2.3419 1.5177 1.5177 1.2076 1.2076
0.9609 0.9609 0.7269 0.7269 0.7774 0.5051 0.5051 0.7093 0.6275 0.0751
0.5003 0.5003 0.3707 0.3707 0.4233 0.3729 0.1612 0.1657 0.3385 0.3264
0.1867 0.1867 0.3013 0.2806 0.2708 0.2543 0.2543 0.2299 0.2332 0.2385
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.27671316
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402965.66076575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72644521
PAW double counting = 61867.55055805 -60246.23517855
entropy T*S EENTRO = 0.00057020
eigenvalues EBANDS = -2422.74966799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06384218 eV
energy without entropy = -417.06441238 energy(sigma->0) = -417.06403224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7708
total energy-change (2. order) :-0.1918072E-02 (-0.3428984E-05)
number of electron 674.0000010 magnetization -0.0125495
augmentation part 200.1875302 magnetization -0.0093166
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.383643 electrons x Angstroem
Tr[quadrupol] -14414.077678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004306 eV
added-field ion interaction -43.283605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65261E-02 rms(broyden)= 0.65259E-02
rms(prec ) = 0.77164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
10.8079 6.1795 3.0393 1.8813 1.8813 2.2286 1.9365 1.5401 1.2318 1.2318
0.9657 0.9657 0.9178 0.7541 0.7541 0.7766 0.4984 0.4984 0.6270 0.0738
0.5096 0.5096 0.4641 0.3715 0.3715 0.1612 0.1657 0.1870 0.1870 0.3761
0.3486 0.3256 0.3256 0.3010 0.2822 0.2703 0.2535 0.2535 0.2299 0.2332
0.2389 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.36436023
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402965.41178713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72343288
PAW double counting = 61867.35367650 -60246.03388973
entropy T*S EENTRO = 0.00056609
eigenvalues EBANDS = -2424.08960257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06576025 eV
energy without entropy = -417.06632633 energy(sigma->0) = -417.06594894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7470
total energy-change (2. order) :-0.7822413E-03 (-0.3099527E-05)
number of electron 674.0000010 magnetization -0.0026739
augmentation part 200.1884961 magnetization 0.0025380
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.382680 electrons x Angstroem
Tr[quadrupol] -14414.125446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004284 eV
added-field ion interaction -42.033254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56108E-02 rms(broyden)= 0.56106E-02
rms(prec ) = 0.66780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
10.9289 6.2172 3.0714 1.8987 1.8987 2.0342 2.0342 1.4183 1.4183 1.2592
1.2592 0.9504 0.9504 0.7950 0.7352 0.7352 0.4985 0.4985 0.6546 0.6103
0.4647 0.4647 0.4740 0.0748 0.3840 0.3840 0.3690 0.3453 0.1612 0.1658
0.1861 0.1861 0.3212 0.3012 0.2837 0.2256 0.2349 0.2349 0.2709 0.2607
0.2607 0.2541 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.61473257
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402965.10358193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72437164
PAW double counting = 61867.82679259 -60246.50608411
entropy T*S EENTRO = 0.00058200
eigenvalues EBANDS = -2425.65083872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06654249 eV
energy without entropy = -417.06712449 energy(sigma->0) = -417.06673649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6450
total energy-change (2. order) :-0.3274997E-03 (-0.8694929E-06)
number of electron 674.0000010 magnetization 0.0130580
augmentation part 200.1885854 magnetization 0.0159154
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.381993 electrons x Angstroem
Tr[quadrupol] -14414.119954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004269 eV
added-field ion interaction -41.957784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51855E-02 rms(broyden)= 0.51853E-02
rms(prec ) = 0.61703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
10.9400 6.3878 3.0705 1.8652 1.8652 2.1506 1.7629 1.7629 1.5067 1.4519
1.4519 0.9662 0.9662 0.8149 0.7345 0.7345 0.7138 0.5078 0.5078 0.6283
0.5423 0.4968 0.4968 0.0782 0.3710 0.3710 0.3732 0.3528 0.1612 0.1662
0.3313 0.1817 0.1873 0.2996 0.2996 0.2688 0.2688 0.2306 0.2306 0.2242
0.2715 0.2398 0.2481 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.69021765
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402965.00347395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72598002
PAW double counting = 61868.12576831 -60246.80551563
entropy T*S EENTRO = 0.00057528
eigenvalues EBANDS = -2425.82790514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06686999 eV
energy without entropy = -417.06744527 energy(sigma->0) = -417.06706175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6520
total energy-change (2. order) :-0.2741134E-03 (-0.8659392E-06)
number of electron 674.0000010 magnetization 0.0184750
augmentation part 200.1887848 magnetization 0.0176718
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.381025 electrons x Angstroem
Tr[quadrupol] -14414.110057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004247 eV
added-field ion interaction -41.851443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47529E-02 rms(broyden)= 0.47528E-02
rms(prec ) = 0.56706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
10.2278 5.2586 3.2384 2.0068 2.0068 1.9970 1.2753 1.2753 1.4433 1.4433
1.3378 1.0531 0.6082 0.6082 0.6708 0.6708 0.6147 0.6147 0.5808 0.5100
0.0823 0.4245 0.3953 0.3610 0.3610 0.1616 0.3257 0.3257 0.1774 0.1870
0.1925 0.2040 0.3043 0.2343 0.2343 0.2782 0.2706 0.2619 0.2543 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.79658097
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402964.78486822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72753831
PAW double counting = 61868.42278794 -60247.10325320
entropy T*S EENTRO = 0.00057893
eigenvalues EBANDS = -2426.15399230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06714410 eV
energy without entropy = -417.06772303 energy(sigma->0) = -417.06733708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6579
total energy-change (2. order) :-0.1348766E-03 (-0.1030825E-05)
number of electron 674.0000010 magnetization 0.0051391
augmentation part 200.1894556 magnetization 0.0028169
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.379429 electrons x Angstroem
Tr[quadrupol] -14414.152988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004212 eV
added-field ion interaction -40.544090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42904E-02 rms(broyden)= 0.42902E-02
rms(prec ) = 0.51384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
10.3584 4.4753 4.4753 2.4918 2.4918 1.9710 1.2463 1.2463 1.3265 1.3265
1.3714 1.0458 0.6102 0.6102 0.7075 0.7075 0.6246 0.6246 0.5742 0.0818
0.4807 0.4807 0.3816 0.3601 0.3601 0.1616 0.1818 0.1818 0.1961 0.1961
0.3245 0.3245 0.2273 0.2363 0.2429 0.2557 0.2557 0.2711 0.2900 0.3022
0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.10396964
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402964.34006616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72812976
PAW double counting = 61868.56146799 -60247.24151746
entropy T*S EENTRO = 0.00057590
eigenvalues EBANDS = -2427.90732213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06727898 eV
energy without entropy = -417.06785488 energy(sigma->0) = -417.06747095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6458
total energy-change (2. order) :-0.3867714E-03 (-0.8205596E-06)
number of electron 674.0000010 magnetization 0.0024851
augmentation part 200.1900644 magnetization 0.0022087
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.378156 electrons x Angstroem
Tr[quadrupol] -14414.197657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004183 eV
added-field ion interaction -39.279764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37481E-02 rms(broyden)= 0.37479E-02
rms(prec ) = 0.45241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
10.6524 4.9472 4.9472 2.8198 2.3686 2.3686 1.2471 1.2471 1.3650 1.3650
1.3266 1.0571 0.7630 0.7630 0.6230 0.6230 0.6111 0.6111 0.5929 0.5105
0.5105 0.0855 0.4520 0.3853 0.3451 0.3451 0.3467 0.1616 0.1783 0.1783
0.1898 0.1981 0.3275 0.3037 0.2913 0.2295 0.2372 0.2396 0.2708 0.2573
0.2573 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.36832289
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402963.97359784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72843633
PAW double counting = 61868.47476390 -60247.15479736
entropy T*S EENTRO = 0.00058087
eigenvalues EBANDS = -2429.53885802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06766575 eV
energy without entropy = -417.06824662 energy(sigma->0) = -417.06785937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6808
total energy-change (2. order) :-0.2367898E-03 (-0.1777380E-05)
number of electron 674.0000010 magnetization 0.0035467
augmentation part 200.1909473 magnetization 0.0032978
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.373370 electrons x Angstroem
Tr[quadrupol] -14415.086001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004078 eV
added-field ion interaction -20.958800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37086E-02 rms(broyden)= 0.37082E-02
rms(prec ) = 0.45807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
10.7511 4.6992 4.6992 4.1768 2.2945 2.2945 1.5575 1.5575 1.3059 1.3059
1.3436 1.0250 0.7689 0.7689 0.5980 0.5980 0.7062 0.6161 0.5949 0.5949
0.0537 0.5131 0.5131 0.4255 0.3664 0.3664 0.3311 0.3311 0.3381 0.1615
0.1743 0.1772 0.1897 0.1981 0.3041 0.2219 0.2758 0.2710 0.2373 0.2373
0.2511 0.2511 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.68939291
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402963.31300699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72902162
PAW double counting = 61868.50503037 -60247.18477146
entropy T*S EENTRO = 0.00059611
eigenvalues EBANDS = -2448.52164857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06790254 eV
energy without entropy = -417.06849865 energy(sigma->0) = -417.06810124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5463
total energy-change (2. order) :-0.2535252E-04 (-0.5524122E-06)
number of electron 674.0000010 magnetization 0.0020404
augmentation part 200.1912974 magnetization 0.0015567
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.372182 electrons x Angstroem
Tr[quadrupol] -14415.465701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004052 eV
added-field ion interaction -13.118988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29314E-02 rms(broyden)= 0.29312E-02
rms(prec ) = 0.35260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
10.8881 5.4982 5.4982 4.1524 2.2940 2.2940 1.3292 1.3292 1.4301 1.3214
1.3214 1.3138 1.0410 0.7917 0.7917 0.6250 0.6250 0.6537 0.5951 0.5951
0.5820 0.0450 0.5082 0.4478 0.3885 0.3710 0.3710 0.3517 0.3228 0.3228
0.1616 0.1727 0.1727 0.1893 0.1983 0.2133 0.3042 0.2371 0.2371 0.2490
0.2490 0.2748 0.2707 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.52923055
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402962.91448167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72938497
PAW double counting = 61868.57346055 -60247.25323404
entropy T*S EENTRO = 0.00059412
eigenvalues EBANDS = -2456.76036586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06792789 eV
energy without entropy = -417.06852201 energy(sigma->0) = -417.06812593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6453
total energy-change (2. order) :-0.4493115E-04 (-0.8797186E-06)
number of electron 674.0000010 magnetization 0.0027305
augmentation part 200.1918303 magnetization 0.0025320
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.371472 electrons x Angstroem
Tr[quadrupol] -14415.612165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004037 eV
added-field ion interaction -9.768973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23279E-02 rms(broyden)= 0.23275E-02
rms(prec ) = 0.29440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
10.7514 8.0778 4.2727 4.2727 2.2462 2.2462 1.9428 1.2915 1.2915 1.3166
0.9895 0.9061 0.9061 0.7848 0.7244 0.0310 0.6456 0.5860 0.5494 0.5494
0.3983 0.3983 0.4372 0.3984 0.3934 0.1621 0.3418 0.3328 0.1785 0.1739
0.2052 0.2000 0.3035 0.2910 0.2690 0.2690 0.2334 0.2393 0.2393 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.87926076
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402962.37029526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72985654
PAW double counting = 61868.68362354 -60247.36403888
entropy T*S EENTRO = 0.00058873
eigenvalues EBANDS = -2460.65445175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06797282 eV
energy without entropy = -417.06856156 energy(sigma->0) = -417.06816907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5957
total energy-change (2. order) :-0.5079190E-04 (-0.8092809E-06)
number of electron 674.0000010 magnetization 0.0012137
augmentation part 200.1923323 magnetization 0.0008301
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.370797 electrons x Angstroem
Tr[quadrupol] -14415.649748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004022 eV
added-field ion interaction -8.644902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20935E-02 rms(broyden)= 0.20931E-02
rms(prec ) = 0.28686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
11.0296 8.8088 4.7365 3.8441 2.2867 2.2867 1.9514 1.3730 1.3028 1.3028
1.0423 0.9192 0.9192 0.8502 0.7331 0.6390 0.6390 0.0298 0.6347 0.5877
0.3753 0.3753 0.4466 0.4466 0.3958 0.3663 0.3663 0.1622 0.1761 0.1761
0.3124 0.3032 0.1966 0.2083 0.2831 0.2694 0.2694 0.2327 0.2382 0.2382
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.00334704
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402961.88482426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73040173
PAW double counting = 61868.77235298 -60247.45355471
entropy T*S EENTRO = 0.00058867
eigenvalues EBANDS = -2462.26381855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06802362 eV
energy without entropy = -417.06861229 energy(sigma->0) = -417.06821984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4124
total energy-change (2. order) :-0.6036460E-04 (-0.1552925E-06)
number of electron 674.0000010 magnetization 0.0028757
augmentation part 200.1924749 magnetization 0.0026846
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.370398 electrons x Angstroem
Tr[quadrupol] -14415.644155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004014 eV
added-field ion interaction -8.635605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17376E-02 rms(broyden)= 0.17373E-02
rms(prec ) = 0.22292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
11.0736 8.7833 5.4904 3.7719 2.2299 2.2299 1.9529 1.6628 1.2555 1.2555
1.2639 0.9488 0.9488 0.8807 0.0200 0.7054 0.7054 0.6543 0.6412 0.5917
0.3780 0.3780 0.4662 0.4662 0.3964 0.3734 0.3618 0.3618 0.1618 0.1750
0.1832 0.2017 0.2017 0.3122 0.3028 0.2807 0.2697 0.2697 0.2302 0.2367
0.2367 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.01265199
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402961.73700500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73058452
PAW double counting = 61868.76536070 -60247.44672330
entropy T*S EENTRO = 0.00059258
eigenvalues EBANDS = -2462.42102896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06808398 eV
energy without entropy = -417.06867656 energy(sigma->0) = -417.06828151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5573
total energy-change (2. order) :-0.1388542E-04 (-0.3716237E-06)
number of electron 674.0000010 magnetization 0.0050365
augmentation part 200.1927671 magnetization 0.0044817
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.369368 electrons x Angstroem
Tr[quadrupol] -14415.574047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003991 eV
added-field ion interaction -9.713636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14445E-02 rms(broyden)= 0.14441E-02
rms(prec ) = 0.17462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
11.1067 8.7429 6.5957 3.6619 2.2524 2.2524 2.0449 1.6416 1.4187 1.2864
1.2864 0.9515 0.9515 0.8106 0.8106 0.7928 0.0153 0.6380 0.6380 0.6346
0.5500 0.3827 0.3827 0.4744 0.4187 0.3842 0.3614 0.3614 0.3456 0.1619
0.1751 0.3122 0.3025 0.1879 0.1995 0.2061 0.2812 0.2687 0.2687 0.2465
0.2364 0.2364 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.93464322
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402961.39396473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73097460
PAW double counting = 61868.87728177 -60247.55888387
entropy T*S EENTRO = 0.00059851
eigenvalues EBANDS = -2461.68623085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06809787 eV
energy without entropy = -417.06869638 energy(sigma->0) = -417.06829737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6123
total energy-change (2. order) :-0.1495203E-04 (-0.6759496E-06)
number of electron 674.0000010 magnetization 0.0039899
augmentation part 200.1932368 magnetization 0.0029505
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.367674 electrons x Angstroem
Tr[quadrupol] -14415.382684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003955 eV
added-field ion interaction -12.960080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11833E-02 rms(broyden)= 0.11826E-02
rms(prec ) = 0.14231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
11.1959 9.0158 6.7051 3.6202 2.3600 2.3600 2.0679 1.5155 1.5155 1.3157
1.3157 0.9808 0.9808 0.8257 0.8257 0.8448 0.0123 0.6945 0.6408 0.6408
0.4278 0.4278 0.5592 0.4755 0.4755 0.3859 0.3692 0.3588 0.3588 0.1616
0.1751 0.1868 0.2070 0.2070 0.3130 0.3026 0.2921 0.2706 0.2598 0.2598
0.2536 0.2322 0.2374 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.68823580
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402960.81561286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73156015
PAW double counting = 61868.99739948 -60247.67943072
entropy T*S EENTRO = 0.00060334
eigenvalues EBANDS = -2459.01835150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06811282 eV
energy without entropy = -417.06871616 energy(sigma->0) = -417.06831393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4321
total energy-change (2. order) :-0.9182426E-05 (-0.2060345E-06)
number of electron 674.0000010 magnetization 0.0039899
augmentation part 200.1932368 magnetization 0.0029505
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.366704 electrons x Angstroem
Tr[quadrupol] -14415.259314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003934 eV
added-field ion interaction -15.114093 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.53424430
Ewald energy TEWEN = 352984.07685017
-Hartree energ DENC = -402960.50882231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73171529
PAW double counting = 61869.02001429 -60247.70229162
entropy T*S EENTRO = 0.00060630
eigenvalues EBANDS = -2457.17107173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06812200 eV
energy without entropy = -417.06872830 energy(sigma->0) = -417.06832410
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.7119 2 -73.7016 3 -73.7152 4 -73.7031 5 -73.7134
6 -73.7041 7 -73.7120 8 -73.7056 9 -73.7092 10 -73.7057
11 -73.7096 12 -73.7062 13 -73.7054 14 -73.6959 15 -73.7106
16 -73.7063 17 -74.2264 18 -74.2312 19 -74.2272 20 -74.2206
21 -74.2159 22 -74.2248 23 -74.2218 24 -74.2338 25 -74.2297
26 -74.2259 27 -74.2178 28 -74.2225 29 -74.2297 30 -74.2314
31 -74.2171 32 -74.2422 33 -74.2697 34 -74.2140 35 -74.2521
36 -74.2298 37 -74.2092 38 -74.2182 39 -74.2179 40 -74.2205
41 -74.2267 42 -74.2249 43 -74.2257 44 -74.2195 45 -74.2116
46 -74.2252 47 -74.2412 48 -74.2137 49 -73.8918 50 -73.6707
51 -73.7474 52 -73.6817 53 -73.7293 54 -73.7111 55 -73.7221
56 -73.7269 57 -73.6980 58 -73.7136 59 -73.7184 60 -73.7028
61 -73.7451 62 -73.7004 63 -73.7228 64 -73.7273 65 -40.8341
66 -40.7010 67 -39.8726 68 -40.0078 69 -77.5117 70 -76.2800
71 -77.2412 72 -77.1011 73 -95.2770
E-fermi : -0.0566 XC(G=0): -5.1354 alpha+bet : -5.4062
Fermi energy: -0.0566376903
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9739 1.00000
2 -21.9933 1.00000
3 -21.6470 1.00000
4 -20.8442 1.00000
5 -10.9275 1.00000
6 -9.7714 1.00000
7 -9.6595 1.00000
8 -8.7581 1.00000
9 -8.3027 1.00000
10 -7.8396 1.00000
11 -7.8266 1.00000
12 -7.8213 1.00000
13 -7.8183 1.00000
14 -7.8155 1.00000
15 -7.8126 1.00000
16 -7.6272 1.00000
17 -7.2246 1.00000
18 -7.1914 1.00000
19 -7.1447 1.00000
20 -7.1345 1.00000
21 -6.9009 1.00000
22 -6.8929 1.00000
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24 -6.7821 1.00000
25 -6.7494 1.00000
26 -6.7477 1.00000
27 -6.7452 1.00000
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32 -6.7230 1.00000
33 -6.6022 1.00000
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35 -6.2839 1.00000
36 -6.2807 1.00000
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60 -5.8092 1.00000
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72 -5.4876 1.00000
73 -5.1801 1.00000
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116 -4.3395 1.00000
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128 -4.0297 1.00000
129 -4.0102 1.00000
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221 -2.3518 1.00000
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229 -2.2757 1.00000
230 -2.2735 1.00000
231 -2.2294 1.00000
232 -2.2246 1.00000
233 -2.2228 1.00000
234 -2.1659 1.00000
235 -2.1509 1.00000
236 -2.1456 1.00000
237 -2.0871 1.00000
238 -2.0845 1.00000
239 -2.0798 1.00000
240 -2.0729 1.00000
241 -2.0684 1.00000
242 -2.0620 1.00000
243 -1.9999 1.00000
244 -1.9916 1.00000
245 -1.9902 1.00000
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250 -1.7101 1.00000
251 -1.6974 1.00000
252 -1.6835 1.00000
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254 -1.6768 1.00000
255 -1.6414 1.00000
256 -1.6327 1.00000
257 -1.6261 1.00000
258 -1.6126 1.00000
259 -1.6057 1.00000
260 -1.6048 1.00000
261 -1.6004 1.00000
262 -1.5940 1.00000
263 -1.5766 1.00000
264 -1.5726 1.00000
265 -1.5704 1.00000
266 -1.5693 1.00000
267 -1.5615 1.00000
268 -1.5519 1.00000
269 -1.4137 1.00000
270 -1.4039 1.00000
271 -1.3991 1.00000
272 -1.3868 1.00000
273 -1.3811 1.00000
274 -1.3770 1.00000
275 -1.3518 1.00000
276 -1.3384 1.00000
277 -1.3332 1.00000
278 -1.3269 1.00000
279 -1.3170 1.00000
280 -1.2912 1.00000
281 -1.2812 1.00000
282 -1.2762 1.00000
283 -1.2728 1.00000
284 -1.2703 1.00000
285 -1.2465 1.00000
286 -1.2422 1.00000
287 -1.1634 1.00000
288 -1.1384 1.00000
289 -1.1231 1.00000
290 -1.1180 1.00000
291 -1.1139 1.00000
292 -1.1099 1.00000
293 -1.1061 1.00000
294 -1.0933 1.00000
295 -1.0064 1.00000
296 -1.0021 1.00000
297 -1.0005 1.00000
298 -0.8254 1.00000
299 -0.8226 1.00000
300 -0.7707 1.00000
301 -0.6092 1.00000
302 -0.6047 1.00000
303 -0.5947 1.00000
304 -0.5894 1.00000
305 -0.5874 1.00000
306 -0.5865 1.00000
307 -0.5313 1.00000
308 -0.5287 1.00000
309 -0.4734 1.00000
310 -0.4102 1.00000
311 -0.3936 1.00000
312 -0.3896 1.00000
313 -0.3867 1.00000
314 -0.3545 1.00000
315 -0.3387 1.00000
316 -0.2763 1.00000
317 -0.2561 1.00000
318 -0.2359 1.00000
319 -0.1895 1.00056
320 -0.1883 1.00063
321 -0.1858 1.00079
322 -0.0809 0.86237
323 -0.0751 0.79054
324 -0.0252 0.06734
325 -0.0245 0.06188
326 -0.0227 0.04759
327 -0.0219 0.04190
328 -0.0191 0.02374
329 -0.0160 0.00657
330 -0.0130 -0.00629
331 -0.0102 -0.01611
332 -0.0075 -0.02330
333 -0.0027 -0.03154
334 0.0008 -0.03448
335 0.0123 -0.03255
336 0.0423 -0.00857
337 0.0436 -0.00787
338 0.0451 -0.00712
339 0.1776 -0.00000
340 0.1949 -0.00000
341 0.2051 -0.00000
342 0.2095 -0.00000
343 0.2205 -0.00000
344 0.2236 -0.00000
345 0.2247 -0.00000
346 0.2372 -0.00000
347 0.2409 -0.00000
348 0.2426 -0.00000
349 0.2464 -0.00000
350 0.2479 -0.00000
351 0.2498 -0.00000
352 0.2934 -0.00000
353 0.3591 -0.00000
354 0.4876 -0.00000
355 0.5205 -0.00000
356 0.5234 -0.00000
357 0.5299 -0.00000
358 0.5543 -0.00000
359 0.5549 -0.00000
360 0.5563 -0.00000
361 0.6299 -0.00000
362 0.8853 -0.00000
363 0.8892 -0.00000
364 0.9305 -0.00000
365 2.0064 0.00000
366 2.0086 0.00000
367 2.0099 0.00000
368 2.0109 0.00000
369 2.0134 0.00000
370 2.0145 0.00000
371 2.2497 0.00000
372 2.2849 0.00000
373 2.2969 0.00000
374 2.3208 0.00000
375 2.3327 0.00000
376 2.3363 0.00000
377 2.3473 0.00000
378 2.3642 0.00000
379 2.4705 0.00000
380 2.5305 0.00000
381 2.5419 0.00000
382 2.5471 0.00000
383 2.5498 0.00000
384 2.5781 0.00000
385 2.5974 0.00000
386 2.6759 0.00000
387 2.6882 0.00000
388 2.6928 0.00000
389 3.0185 0.00000
390 3.0247 0.00000
391 3.0347 0.00000
392 3.6147 0.00000
393 3.6338 0.00000
394 3.6505 0.00000
395 3.6615 0.00000
396 3.7045 0.00000
397 3.7451 0.00000
398 4.2439 0.00000
399 4.4730 0.00000
400 4.4900 0.00000
401 4.5935 0.00000
402 4.6105 0.00000
403 4.6236 0.00000
404 4.7619 0.00000
405 4.8318 0.00000
406 5.1840 0.00000
407 5.3729 0.00000
408 5.4356 0.00000
409 5.4909 0.00000
410 5.5151 0.00000
411 5.5236 0.00000
412 5.5330 0.00000
413 5.5794 0.00000
414 5.6110 0.00000
415 5.7710 0.00000
416 5.8402 0.00000
417 5.9474 0.00000
418 5.9768 0.00000
419 6.0096 0.00000
420 6.0317 0.00000
421 6.0782 0.00000
422 6.0877 0.00000
423 6.1583 0.00000
424 6.2726 0.00000
425 6.3795 0.00000
426 6.4072 0.00000
427 6.4776 0.00000
428 6.5314 0.00000
429 6.5536 0.00000
430 6.6238 0.00000
431 6.6533 0.00000
432 6.6844 0.00000
433 6.7769 0.00000
434 6.7880 0.00000
435 6.8016 0.00000
436 6.9246 0.00000
437 6.9756 0.00000
438 7.1400 0.00000
439 7.1771 0.00000
440 7.2409 0.00000
441 7.2500 0.00000
442 7.2976 0.00000
443 7.3292 0.00000
444 7.3369 0.00000
445 7.3595 0.00000
446 7.3814 0.00000
447 7.4800 0.00000
448 10.5984 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.9738 1.00000
2 -21.9932 1.00000
3 -21.6469 1.00000
4 -20.8441 1.00000
5 -10.9275 1.00000
6 -9.7703 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72302
E6 (eV) : -19.9462
E8 (eV) : -17.7768
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388674.71435387852.40620************ -402.11279 -18.87031 102.26683
Hartree398919.34627398267.02919************ -244.45207 -12.65114 118.38635
E(xc) -2990.71414 -2991.26233 -3010.55110 -0.56862 0.01352 -0.08017
Local ************************805576.30471 623.43861 37.37543 -216.63576
n-local 307.41078 306.99845 243.43280 -0.83710 -0.51371 -1.12040
augment 3335.71555 3336.22044 3451.87467 0.90286 -0.71018 -0.58639
Kinetic 9846.65673 9852.90707 10188.50311 23.89859 -6.14472 -3.37416
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69190 -39.62785 -26.68403 0.02249 0.00956 -0.02595
-------------------------------------------------------------------------------------
Total -65.07443 -65.94499 3.26982 0.29198 -1.49156 -1.16965
in kB -33.71227 -34.16327 1.69396 0.15126 -0.77271 -0.60595
external pressure = -22.06 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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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.393E+01 -.188E+02 -.758E+03 -.396E+01 0.189E+02 0.757E+03 0.309E-01 -.488E-01 0.445E+00 -.525E-03 -.178E-03 0.474E-01
-.368E+01 0.678E+01 -.780E+03 0.369E+01 -.676E+01 0.780E+03 -.115E-02 -.241E-01 0.405E+00 -.264E-03 -.120E-03 0.466E-01
0.920E+01 0.562E+02 -.237E+04 -.971E+01 -.569E+02 0.237E+04 0.508E+00 0.789E+00 0.288E+01 -.439E-02 -.177E-02 -.847E-02
0.249E+02 0.661E+02 -.260E+04 -.249E+02 -.664E+02 0.260E+04 0.531E-01 0.387E+00 0.937E+00 -.329E-02 0.227E-03 -.541E-02
0.748E+02 0.564E+02 -.250E+04 -.755E+02 -.571E+02 0.250E+04 0.698E+00 0.724E+00 0.256E+01 -.258E-02 -.161E-02 -.507E-02
-.189E+02 0.706E+02 -.259E+04 0.190E+02 -.708E+02 0.259E+04 -.974E-01 0.175E+00 0.638E+00 -.834E-03 -.224E-02 -.604E-02
0.237E+02 -.859E+02 -.246E+04 -.235E+02 0.868E+02 0.246E+04 -.247E+00 -.861E+00 0.136E+01 -.321E-02 -.430E-03 -.340E-02
0.968E+01 -.235E+02 -.263E+04 -.974E+01 0.236E+02 0.263E+04 0.618E-01 -.320E-01 0.817E+00 -.141E-03 -.681E-03 -.244E-02
0.492E+02 -.353E+02 -.257E+04 -.495E+02 0.356E+02 0.257E+04 0.333E+00 -.237E+00 0.103E+01 0.127E-03 -.204E-02 -.166E-02
0.588E+01 0.884E+01 -.264E+04 -.589E+01 -.884E+01 0.264E+04 0.241E-01 0.106E-01 0.929E+00 -.462E-03 -.210E-03 -.262E-02
0.170E+02 0.225E+02 -.264E+04 -.171E+02 -.226E+02 0.263E+04 0.448E-01 0.179E+00 0.974E+00 0.130E-02 0.212E-02 -.302E-02
0.565E+01 0.131E+02 -.262E+04 -.577E+01 -.131E+02 0.262E+04 0.123E+00 0.194E-01 0.982E+00 0.401E-02 -.849E-03 -.324E-02
-.236E+02 0.208E+02 -.263E+04 0.235E+02 -.208E+02 0.263E+04 0.243E-01 0.499E-01 0.885E+00 0.288E-02 -.374E-03 -.302E-02
-.795E+02 0.215E+02 -.253E+04 0.800E+02 -.216E+02 0.253E+04 -.475E+00 0.124E+00 0.602E+00 0.307E-02 -.109E-02 -.635E-02
-.117E+02 -.192E+02 -.264E+04 0.117E+02 0.192E+02 0.263E+04 -.163E-01 0.229E-01 0.892E+00 0.542E-03 0.327E-02 -.294E-02
-.460E+02 -.834E+02 -.251E+04 0.464E+02 0.839E+02 0.251E+04 -.417E+00 -.432E+00 0.171E+00 0.929E-04 0.235E-02 -.497E-02
-.415E+01 -.495E+02 -.262E+04 0.420E+01 0.496E+02 0.262E+04 -.506E-01 -.184E-01 0.849E+00 0.688E-04 0.258E-02 -.258E-02
-.329E+02 -.302E+02 -.262E+04 0.328E+02 0.301E+02 0.262E+04 0.838E-01 0.464E-01 0.890E+00 0.322E-02 0.680E-03 -.314E-02
-.607E+02 0.742E+02 -.296E+03 0.657E+02 -.798E+02 0.296E+03 -.511E+01 0.597E+01 -.826E+00 0.466E-03 -.365E-03 -.736E-02
-.553E+02 -.798E+02 -.292E+03 0.596E+02 0.864E+02 0.291E+03 -.427E+01 -.652E+01 0.923E+00 0.293E-03 0.106E-02 -.593E-02
-.418E+02 0.235E+02 -.309E+03 0.500E+02 -.261E+02 0.310E+03 -.788E+01 0.246E+01 -.106E+01 -.210E-02 0.381E-03 -.598E-02
0.193E+02 -.943E+02 -.315E+03 -.195E+02 0.103E+03 0.315E+03 0.124E+00 -.817E+01 -.687E+00 -.107E-02 0.218E-03 -.461E-02
0.220E+00 0.597E+01 -.175E+04 -.398E+02 -.748E+01 0.175E+04 0.395E+02 0.671E+00 -.241E+01 -.111E-02 0.344E-02 -.443E-01
0.176E+03 0.165E+02 -.184E+04 -.212E+03 -.434E+02 0.184E+04 0.358E+02 0.268E+02 0.441E+01 -.832E-02 0.921E-03 -.300E-01
-.316E+03 0.594E+02 -.155E+04 0.364E+03 -.629E+02 0.154E+04 -.481E+02 0.401E+01 0.128E+02 0.261E-01 -.615E-03 -.275E-01
0.160E+03 -.219E+03 -.158E+04 -.190E+03 0.258E+03 0.158E+04 0.309E+02 -.384E+02 -.104E+00 -.162E-01 0.221E-01 -.195E-01
0.696E+02 0.207E+03 -.163E+04 -.740E+02 -.216E+03 0.163E+04 0.298E+01 0.799E+01 -.284E+01 -.176E-02 -.333E-02 -.174E-01
-----------------------------------------------------------------------------------------------
-.446E+02 0.438E+01 -.123E+02 -.568E-13 0.568E-12 -.148E-10 0.446E+02 -.440E+01 0.105E+02 -.328E-02 0.239E-01 0.180E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01308 6.37104 0.02070 0.001417 0.000662 -0.015397
9.62822 8.77036 0.01445 0.001886 0.000610 -0.014783
8.24416 6.37166 0.02303 0.001537 -0.000739 -0.024954
6.85666 8.77122 0.01900 -0.000438 0.004097 -0.017456
12.40087 3.96843 0.02293 -0.003351 0.002375 -0.015200
11.01588 1.56859 0.02552 0.001353 -0.001254 -0.011631
9.62945 3.96996 0.02094 0.002112 -0.002766 -0.015579
2.70071 1.57153 0.02209 0.004806 -0.002250 0.000135
15.17182 8.77120 0.02286 -0.005361 -0.000280 -0.022941
13.78378 6.37054 0.02003 -0.002379 0.000668 -0.023025
12.39946 8.76981 0.01949 -0.000728 -0.001741 -0.016424
5.47130 6.37132 0.02126 -0.006403 0.000257 -0.034776
8.24324 1.56742 0.02326 -0.001959 -0.005748 -0.013114
6.85765 3.96884 0.02068 0.000127 -0.004142 -0.026624
5.46953 1.56822 0.02464 0.002472 0.000575 -0.002737
4.08415 3.96830 0.02304 0.000782 -0.002563 -0.010266
12.39908 7.16682 2.31418 0.003976 0.000159 -0.000001
11.01467 4.76710 2.31466 0.013919 -0.002035 -0.009908
9.63002 7.16850 2.31730 0.006800 0.002969 -0.015179
13.78832 4.76576 2.31723 0.001479 0.001719 -0.007347
11.01473 9.56777 2.31495 0.003766 -0.002746 0.002561
4.09208 2.37129 2.32918 0.012642 0.005057 0.015790
8.24615 9.57042 2.30980 0.007137 0.010570 -0.004579
12.40973 2.36984 2.32331 0.013014 0.001616 -0.001468
8.24410 4.76572 2.31398 0.001474 -0.002201 -0.029805
6.85878 7.16738 2.31200 -0.007120 0.004320 -0.036254
5.47257 4.76576 2.31183 0.002720 -0.000821 -0.013526
15.17090 7.16532 2.31075 -0.001111 -0.000012 -0.016214
9.62987 2.36742 2.31656 0.003851 -0.008090 -0.011866
13.78472 9.56950 2.31800 0.000451 -0.004363 0.000950
6.85558 2.36838 2.31797 -0.000087 0.001596 0.003362
16.55942 9.56886 2.31748 0.001082 0.005593 -0.007555
5.47750 3.16692 4.58609 0.004349 0.010053 0.023558
4.08474 5.56451 4.56085 -0.002493 0.003033 -0.013202
2.70866 3.16467 4.59247 0.014034 0.007315 0.008691
12.39496 5.55981 4.56820 0.017137 0.001338 0.008854
6.85774 0.76445 4.57884 -0.006698 -0.002328 0.008604
11.01562 7.96415 4.57248 0.000859 0.004311 0.012671
4.08533 0.76040 4.57459 0.009369 0.020050 0.020935
13.78776 7.97059 4.56563 0.003989 0.003158 0.006034
9.63059 5.55877 4.57441 0.025663 0.011594 -0.045246
8.25047 3.15498 4.56666 0.006123 0.007337 -0.023871
6.86653 5.56772 4.55551 -0.002189 0.014709 -0.046121
11.02064 3.15715 4.56968 0.028385 -0.016255 -0.012943
8.24203 7.97141 4.56472 0.002477 0.045492 -0.040529
1.31642 0.76579 4.57462 0.010976 0.015326 0.017279
5.47132 7.97550 4.56129 0.002787 0.017569 -0.024618
9.63123 0.76566 4.57743 0.005508 -0.000582 0.004902
6.85703 3.95379 6.82040 -0.009537 0.035317 -0.044048
5.46562 1.54061 6.87901 0.002652 0.023212 0.009467
4.06346 3.97237 6.87907 0.001207 0.034637 0.027707
8.24814 1.54836 6.88626 -0.005995 0.021225 -0.044422
5.48074 6.39262 6.81195 0.002339 0.027174 -0.056913
15.17005 8.76527 6.87865 0.005319 0.009391 -0.009753
13.76750 6.37513 6.84292 0.018360 0.010176 -0.003367
12.39781 8.76046 6.87566 0.011065 0.007354 0.006595
2.69757 1.55058 6.87974 0.001600 0.022821 0.017325
12.39241 3.95840 6.87848 0.018619 0.011135 -0.005800
11.01652 1.55524 6.87838 0.009488 0.008181 0.006094
9.65428 3.95385 6.86226 0.024958 0.020369 -0.103347
9.63094 8.75989 6.87616 0.013933 0.039206 0.000413
8.27127 6.38850 6.85305 0.002651 0.032722 -0.109257
6.86324 8.76680 6.87567 -0.002522 0.024458 -0.013544
11.01406 6.35859 6.87858 0.028140 0.026530 -0.007316
8.08059 3.73273 9.24185 -0.171815 0.363296 -0.350595
7.97886 5.27867 9.01944 0.004574 0.122430 -0.162232
5.53216 4.68567 9.40969 0.282303 -0.053520 -0.013062
4.61533 5.92248 9.36268 -0.138728 0.046654 -0.067247
7.42440 4.46887 9.13688 -0.075320 -0.837747 -0.074641
4.60212 4.94876 9.28336 -0.370419 -0.177266 0.266442
8.79905 3.98301 11.27124 0.857384 0.514665 0.164693
6.57614 5.20771 11.64980 0.724186 0.101138 0.189203
7.41752 4.02323 11.66995 -1.414585 -0.576767 0.868418
-----------------------------------------------------------------------------------
total drift: 0.000789 -0.001205 0.010054
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7911430709 eV
energy without entropy= -454.7917493694 energy(sigma->0) = -454.79134517
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.792
17 0.366 0.273 7.197 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.197 7.836
20 0.366 0.273 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.365 0.274 7.199 7.838
28 0.365 0.274 7.198 7.837
29 0.366 0.274 7.197 7.837
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.199 7.837
32 0.366 0.274 7.195 7.835
33 0.367 0.277 7.189 7.833
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.192 7.832
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.366 0.273 7.198 7.838
42 0.367 0.275 7.198 7.839
43 0.367 0.276 7.200 7.842
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.201 7.840
46 0.366 0.274 7.197 7.837
47 0.367 0.275 7.196 7.838
48 0.366 0.273 7.199 7.838
49 0.361 0.228 7.204 7.794
50 0.374 0.212 7.209 7.795
51 0.358 0.212 7.205 7.775
52 0.375 0.214 7.208 7.797
53 0.374 0.218 7.220 7.811
54 0.375 0.215 7.202 7.793
55 0.377 0.216 7.208 7.801
56 0.376 0.216 7.200 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.215 7.203 7.794
59 0.376 0.216 7.201 7.793
60 0.377 0.217 7.214 7.809
61 0.377 0.218 7.198 7.794
62 0.381 0.220 7.219 7.819
63 0.376 0.216 7.201 7.794
64 0.377 0.217 7.201 7.795
65 1.146 0.621 0.348 2.114
66 1.148 0.634 0.348 2.130
67 1.178 0.671 0.358 2.207
68 1.175 0.631 0.352 2.158
69 0.148 0.641 0.000 0.789
70 0.148 0.639 0.000 0.787
71 0.155 0.625 0.000 0.780
72 0.156 0.622 0.000 0.777
73 0.522 0.695 0.116 1.333
--------------------------------------------------
tot 29.47 21.42 462.38 513.27
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000
3 -0.000 -0.000 0.000 0.000
4 -0.000 -0.000 0.000 0.000
5 -0.000 -0.000 0.000 0.000
6 -0.000 -0.000 0.000 0.000
7 -0.000 -0.000 0.000 0.000
8 -0.000 -0.000 0.000 0.000
9 -0.000 -0.000 0.000 0.000
10 -0.000 -0.000 0.000 0.000
11 -0.000 -0.000 0.000 0.000
12 -0.000 -0.000 0.000 0.000
13 -0.000 -0.000 0.000 0.000
14 -0.000 -0.000 0.000 0.000
15 -0.000 -0.000 0.000 0.000
16 -0.000 -0.000 0.000 0.000
17 -0.000 -0.000 0.000 0.000
18 -0.000 -0.000 0.000 0.000
19 -0.000 -0.000 0.000 0.000
20 -0.000 -0.000 0.000 0.000
21 -0.000 -0.000 0.000 0.000
22 -0.000 -0.000 0.000 0.000
23 -0.000 -0.000 0.000 0.000
24 -0.000 -0.000 0.000 0.000
25 -0.000 -0.000 0.000 0.000
26 -0.000 -0.000 0.000 0.000
27 -0.000 -0.000 0.000 0.000
28 -0.000 -0.000 0.000 0.000
29 -0.000 -0.000 0.000 0.000
30 -0.000 -0.000 0.000 0.000
31 -0.000 -0.000 0.000 0.000
32 -0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 -0.000 -0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 -0.000 -0.000 0.000 0.000
37 -0.000 -0.000 0.000 0.000
38 -0.000 -0.000 0.000 0.000
39 -0.000 -0.000 0.000 0.000
40 -0.000 -0.000 0.000 0.000
41 -0.000 -0.000 0.000 0.000
42 -0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 -0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 -0.000 -0.000 0.000 0.000
47 -0.000 -0.000 0.000 0.000
48 -0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 0.000 -0.000 0.000 -0.000
66 0.000 0.000 0.000 0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 -0.000 0.000 0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7486.069
User time (sec): 5912.279
System time (sec): 1573.790
Elapsed time (sec): 7502.452
Maximum memory used (kb): 214276.
Average memory used (kb): N/A
Minor page faults: 279369
Major page faults: 7
Voluntary context switches: 3624