iterations/neb0_image04_iter63_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 2024.09.23 19:33:48
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 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 5 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 8 2.77 1 2.77 3 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 16 2.78 10 2.78 20 2.78 18 2.80
24 2.81
6 0.911 0.163 0.001- 9 2.77 4 2.77 8 2.77 13 2.77 5 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80
29 2.81
8 0.161 0.163 0.001- 4 2.77 2 2.77 6 2.77 16 2.77 15 2.77 5 2.77 22 2.79 24 2.80
23 2.81
9 0.911 0.913 0.001- 6 2.77 13 2.77 12 2.77 10 2.77 4 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.78 16 2.78 20 2.79 17 2.80
28 2.81
11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.81
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 16 2.78 12 2.78 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.81
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.78 5 2.78 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 36 2.77 30 2.77 21 2.77 40 2.77 38 2.77 20 2.77 28 2.77
18 2.78 1 2.80 10 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.78 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.77 21 2.77 38 2.77 17 2.77 23 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.994 0.495 0.079- 34 2.76 18 2.77 17 2.77 36 2.77 35 2.77 28 2.77 22 2.77 27 2.77
24 2.78 5 2.78 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 31 2.77 17 2.77 30 2.77 22 2.77 37 2.77
38 2.77 11 2.80 2 2.80 15 2.81
22 0.244 0.245 0.079- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 20 2.77 31 2.78
39 2.78 15 2.79 8 2.79 16 2.80
23 0.244 0.996 0.080- 39 2.77 22 2.77 24 2.77 45 2.77 21 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.81
24 0.994 0.245 0.080- 35 2.74 23 2.77 29 2.77 22 2.77 18 2.77 32 2.77 20 2.78 44 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 27 2.77 19 2.77 42 2.78
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 32 2.76 45 2.76 43 2.76 28 2.77 25 2.77 27 2.77 19 2.78 23 2.78
47 2.79 12 2.80 4 2.80 3 2.80
27 0.244 0.495 0.079- 34 2.76 43 2.77 22 2.77 28 2.77 31 2.77 26 2.77 33 2.77 20 2.77
25 2.77 14 2.79 16 2.79 12 2.80
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 30 2.77 20 2.77 17 2.77
47 2.79 9 2.80 12 2.80 10 2.81
29 0.745 0.245 0.080- 42 2.76 44 2.76 24 2.77 30 2.77 18 2.77 31 2.77 32 2.78 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.995 0.080- 40 2.76 37 2.76 29 2.77 31 2.77 17 2.77 21 2.77 48 2.77 28 2.77
32 2.77 9 2.79 11 2.80 13 2.81
31 0.495 0.245 0.080- 33 2.75 30 2.77 42 2.77 21 2.77 27 2.77 29 2.77 25 2.77 22 2.78
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.994 0.081- 46 2.75 26 2.76 48 2.76 28 2.76 30 2.77 23 2.77 24 2.77 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.327 0.157- 31 2.75 22 2.76 39 2.76 37 2.76 51 2.76 43 2.77 27 2.77 34 2.78
42 2.78 35 2.79 49 2.79 50 2.82
34 0.078 0.577 0.157- 28 2.75 20 2.76 27 2.76 47 2.76 36 2.77 43 2.77 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.82
35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.77 36 2.77 39 2.77 20 2.77
34 2.78 33 2.79 58 2.82 57 2.82
36 0.828 0.578 0.157- 18 2.75 41 2.76 55 2.77 35 2.77 17 2.77 34 2.77 20 2.77 38 2.77
44 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.77 42 2.77 48 2.77 21 2.77 38 2.78 31 2.78
39 2.78 50 2.79 52 2.80 56 2.80
38 0.578 0.828 0.158- 19 2.77 45 2.77 17 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.80
39 0.328 0.078 0.158- 33 2.76 45 2.76 23 2.77 21 2.77 35 2.77 38 2.77 46 2.78 37 2.78
22 2.78 50 2.80 57 2.80 61 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 55 2.77 38 2.77 47 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.578 0.578 0.158- 18 2.76 25 2.76 36 2.76 42 2.77 62 2.77 44 2.77 38 2.77 19 2.78
43 2.78 45 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.76 29 2.76 41 2.77 48 2.77 31 2.77 37 2.77 49 2.77 25 2.78
43 2.78 33 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 47 2.76 25 2.76 26 2.76 27 2.77 33 2.77 34 2.77 41 2.78 42 2.78
62 2.79 45 2.79 49 2.80 53 2.81
44 0.828 0.327 0.158- 42 2.76 35 2.76 29 2.76 48 2.77 46 2.77 41 2.77 36 2.77 24 2.78
18 2.78 58 2.78 59 2.81 60 2.81
45 0.327 0.829 0.158- 26 2.76 46 2.76 39 2.76 23 2.77 19 2.77 38 2.77 47 2.77 62 2.78
41 2.78 43 2.79 61 2.80 63 2.81
46 0.078 0.078 0.158- 32 2.75 45 2.76 48 2.76 35 2.77 44 2.77 39 2.78 23 2.78 47 2.78
24 2.78 57 2.79 63 2.81 59 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 46 2.78 48 2.78 53 2.79 63 2.79
26 2.79 28 2.79 32 2.79 54 2.79
48 0.828 0.077 0.158- 32 2.76 46 2.76 40 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 66 2.77 42 2.77 53 2.78 33 2.79 62 2.80
43 2.80 51 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 51 2.76 49 2.76 52 2.78 57 2.78 37 2.79 39 2.80
33 2.82
51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 50 2.76 33 2.76 34 2.79 53 2.79 55 2.80
49 2.81
52 0.662 0.160 0.237- 49 2.75 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.658 0.237- 49 2.78 47 2.79 62 2.79 51 2.79 55 2.79 54 2.79 63 2.80 43 2.81
34 2.82
54 0.911 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.79 47 2.79 48 2.80
40 2.81
55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 34 2.80
51 2.80
56 0.661 0.911 0.237- 50 2.76 55 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.160 0.237- 51 2.74 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.78 44 2.78 36 2.81
35 2.82
59 0.911 0.160 0.237- 52 2.77 57 2.77 58 2.77 60 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 62 2.77 64 2.77 44 2.81 42 2.81
41 2.83
61 0.411 0.911 0.237- 50 2.76 62 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.29 64 2.76 61 2.76 63 2.77 41 2.77 60 2.77 45 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.911 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81
45 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 38 2.80
36 2.81
65 0.583 0.352 0.327- 71 1.01 66 2.05
66 0.455 0.553 0.306- 69 1.05 65 2.05 62 2.29 49 2.77
67 0.239 0.510 0.333- 70 0.99 68 1.55
68 0.103 0.654 0.333- 70 0.97 67 1.55
69 0.431 0.586 0.340- 66 1.05
70 0.153 0.570 0.314- 68 0.97 67 0.99
71 0.597 0.345 0.362- 65 1.01
72 0.345 0.450 0.384-
73 0.460 0.480 0.383-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660496730 0.662969090 0.000777920
0.410748480 0.913056000 0.000629320
0.410726550 0.663119230 0.000982520
0.160645200 0.912971550 0.001264570
0.910345310 0.412884980 0.000781590
0.910828610 0.162635430 0.001147090
0.660748300 0.412943470 0.001009590
0.160730990 0.162754760 0.000589070
0.910665440 0.913009270 0.001415870
0.910295990 0.663247470 0.000707240
0.660425190 0.913037470 0.000881720
0.160654360 0.663116570 0.000882730
0.660766320 0.162795320 0.001030540
0.410989910 0.412828600 0.000946220
0.410860300 0.162709670 0.000826510
0.160667420 0.412867780 0.000518460
0.744072770 0.745714310 0.079822290
0.744358070 0.495211420 0.080005500
0.494186980 0.745967580 0.079834810
0.993957400 0.495493980 0.079279650
0.494284820 0.995619160 0.080030380
0.244218610 0.245362370 0.079475300
0.244453510 0.995777880 0.079826140
0.994470480 0.244799710 0.079857980
0.494313800 0.495610340 0.079958500
0.244103970 0.745438440 0.080143020
0.244272060 0.495257790 0.079487180
0.994463960 0.745388240 0.080091400
0.744846590 0.244899990 0.080132070
0.744222740 0.995437680 0.080237520
0.494530740 0.245333510 0.079968370
0.994955350 0.994275020 0.080759990
0.328450850 0.327125340 0.157099780
0.077648760 0.577461950 0.156808800
0.076791450 0.327349810 0.156889170
0.827530880 0.577590090 0.157268500
0.578183540 0.078307200 0.157962570
0.577809680 0.828119340 0.157801320
0.327567170 0.078384470 0.157682780
0.827504650 0.828767360 0.157733800
0.578312010 0.577676150 0.157587010
0.579264780 0.327610140 0.157693520
0.327677690 0.577623970 0.157395270
0.828016530 0.327129640 0.158034760
0.327394580 0.829100240 0.157536110
0.077576700 0.077527050 0.158019520
0.078931550 0.826052090 0.159043030
0.828496710 0.077410390 0.158299050
0.413542980 0.408088420 0.235921710
0.411711950 0.159711470 0.236854140
0.160851740 0.407243100 0.234461080
0.661883930 0.160037000 0.237400630
0.162103620 0.658018460 0.237183310
0.910782340 0.910587540 0.237512080
0.909209840 0.660828030 0.235326740
0.660933080 0.910916810 0.237084220
0.160944540 0.159702710 0.236796500
0.910381220 0.410315000 0.236690320
0.911119890 0.160376810 0.237480290
0.661527710 0.410363490 0.237671360
0.411242560 0.910804720 0.236941150
0.411983880 0.661153930 0.235615610
0.161520750 0.910795720 0.237412580
0.660984800 0.660856540 0.236928960
0.583176680 0.351956050 0.327476500
0.455435810 0.553164460 0.305854510
0.239106860 0.510012940 0.332525060
0.103497570 0.654280550 0.332795850
0.431212870 0.585859800 0.340069260
0.153366530 0.570044680 0.314443250
0.597183320 0.345000860 0.362051410
0.345352100 0.450084310 0.383872020
0.459643120 0.480346760 0.383256820
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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 0.970587
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66049673 0.66296909 0.00077792
0.41074848 0.91305600 0.00062932
0.41072655 0.66311923 0.00098252
0.16064520 0.91297155 0.00126457
0.91034531 0.41288498 0.00078159
0.91082861 0.16263543 0.00114709
0.66074830 0.41294347 0.00100959
0.16073099 0.16275476 0.00058907
0.91066544 0.91300927 0.00141587
0.91029599 0.66324747 0.00070724
0.66042519 0.91303747 0.00088172
0.16065436 0.66311657 0.00088273
0.66076632 0.16279532 0.00103054
0.41098991 0.41282860 0.00094622
0.41086030 0.16270967 0.00082651
0.16066742 0.41286778 0.00051846
0.74407277 0.74571431 0.07982229
0.74435807 0.49521142 0.08000550
0.49418698 0.74596758 0.07983481
0.99395740 0.49549398 0.07927965
0.49428482 0.99561916 0.08003038
0.24421861 0.24536237 0.07947530
0.24445351 0.99577788 0.07982614
0.99447048 0.24479971 0.07985798
0.49431380 0.49561034 0.07995850
0.24410397 0.74543844 0.08014302
0.24427206 0.49525779 0.07948718
0.99446396 0.74538824 0.08009140
0.74484659 0.24489999 0.08013207
0.74422274 0.99543768 0.08023752
0.49453074 0.24533351 0.07996837
0.99495535 0.99427502 0.08075999
0.32845085 0.32712534 0.15709978
0.07764876 0.57746195 0.15680880
0.07679145 0.32734981 0.15688917
0.82753088 0.57759009 0.15726850
0.57818354 0.07830720 0.15796257
0.57780968 0.82811934 0.15780132
0.32756717 0.07838447 0.15768278
0.82750465 0.82876736 0.15773380
0.57831201 0.57767615 0.15758701
0.57926478 0.32761014 0.15769352
0.32767769 0.57762397 0.15739527
0.82801653 0.32712964 0.15803476
0.32739458 0.82910024 0.15753611
0.07757670 0.07752705 0.15801952
0.07893155 0.82605209 0.15904303
0.82849671 0.07741039 0.15829905
0.41354298 0.40808842 0.23592171
0.41171195 0.15971147 0.23685414
0.16085174 0.40724310 0.23446108
0.66188393 0.16003700 0.23740063
0.16210362 0.65801846 0.23718331
0.91078234 0.91058754 0.23751208
0.90920984 0.66082803 0.23532674
0.66093308 0.91091681 0.23708422
0.16094454 0.15970271 0.23679650
0.91038122 0.41031500 0.23669032
0.91111989 0.16037681 0.23748029
0.66152771 0.41036349 0.23767136
0.41124256 0.91080472 0.23694115
0.41198388 0.66115393 0.23561561
0.16152075 0.91079572 0.23741258
0.66098480 0.66085654 0.23692896
0.58317668 0.35195605 0.32747650
0.45543581 0.55316446 0.30585451
0.23910686 0.51001294 0.33252506
0.10349757 0.65428055 0.33279585
0.43121287 0.58585980 0.34006926
0.15336653 0.57004468 0.31444325
0.59718332 0.34500086 0.36205141
0.34535210 0.45008431 0.38387202
0.45964312 0.48034676 0.38325682
position of ions in cartesian coordinates (Angst):
10.99799566 6.36552171 0.02260045
9.61540612 8.76674023 0.01828326
8.22965126 6.36696329 0.02854458
6.84206823 8.76592938 0.03673881
12.38171307 3.96433008 0.02270708
10.99982576 1.56154997 0.03332573
9.61478053 3.96489167 0.02933103
2.68423091 1.56269572 0.01711390
15.15767578 8.76629155 0.04113444
13.76903794 6.36819459 0.02054703
12.38344380 8.76656231 0.02561609
5.45711147 6.36693775 0.02564544
8.22829682 1.56308516 0.02993967
6.84509778 3.96378874 0.02748997
5.45713929 1.56226278 0.02401211
4.07001487 3.96416493 0.01506251
12.38328865 7.16000293 2.31903010
10.99780176 4.75479037 2.32435279
9.61423419 7.16243472 2.31939384
13.76665061 4.75750338 2.30326510
10.99924972 9.55947340 2.32507562
4.06778077 2.35585568 2.30894920
8.23027514 9.56099735 2.31914195
12.38262819 2.35045327 2.32006698
8.22779766 4.75862062 2.32298733
6.83865593 7.15735416 2.32834808
5.45365586 4.75523559 2.30929435
15.15754286 7.15687216 2.32684839
9.61562930 2.35141612 2.32802996
13.76928010 9.55773091 2.33109353
6.84280602 2.35557857 2.32327408
16.54268201 9.54656759 2.34627255
5.45490393 3.14090579 4.56412762
4.06201477 5.54452181 4.55567395
2.66602599 3.14306105 4.55800889
12.37659223 5.54575215 4.56902934
6.84435432 0.75186941 4.58919375
10.99675468 7.95121781 4.58450905
4.06622435 0.75261133 4.58106518
13.76868980 7.95743980 4.58254743
9.61400493 5.54657846 4.57828283
8.23834004 3.14556062 4.58137720
6.83495835 5.54607745 4.57271232
10.99356187 3.14094708 4.59129104
8.22586540 7.96063596 4.57680406
1.28985226 0.74437878 4.59084829
5.45428368 7.93136904 4.62058372
9.61457967 0.74325866 4.59896931
6.84712646 3.91827573 6.85409485
5.44996107 1.53347546 6.88118419
4.04087828 3.91015936 6.81166002
8.22539704 1.53660105 6.89706104
5.44491815 6.31798806 6.89074737
15.14554710 8.74303922 6.90029893
13.74358386 6.34496425 6.83680953
12.37731895 8.74620072 6.88786857
2.66967963 1.53339135 6.87950961
12.36786464 3.93965432 6.87642482
10.99053461 1.53986375 6.89937536
9.60911978 3.94011990 6.90492640
9.60840408 8.74512448 6.88371204
8.23269661 6.34809339 6.84520190
6.83971377 8.74503807 6.89740822
10.99169603 6.34523799 6.88335789
8.41667119 3.37931875 9.51398238
8.11580964 5.31122858 8.88581140
5.47818423 4.89690770 9.66065523
4.77443790 6.28209838 9.66852233
8.02849731 5.62515407 9.87983244
4.86037276 5.47330462 9.13533502
8.53340564 3.31253824 10.51846693
6.32390315 4.32150079 11.15240829
7.75879446 4.61206680 11.13453525
--------------------------------------------------------------------------------------------------------
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 4605 (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 : 9008
total energy-change (2. order) : 0.4225266E+04 (-0.2539061E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14320.290146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007298 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963542
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404790.13963716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96193156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00406304
eigenvalues EBANDS = 2472.64385425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.26550893 eV
energy without entropy = 4225.26144589 energy(sigma->0) = 4225.26415458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4330801E+04 (-0.3927232E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14320.290146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007298 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963542
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404790.13963716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96193156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00122314
eigenvalues EBANDS = -1858.15198623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.53561773 eV
energy without entropy = -105.53439459 energy(sigma->0) = -105.53521001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3212176E+03 (-0.3007507E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14320.290146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007298 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963542
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404790.13963716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96193156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00517456
eigenvalues EBANDS = -2179.37601135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.75324515 eV
energy without entropy = -426.75841972 energy(sigma->0) = -426.75497001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.8452655E+01 (-0.8354007E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14320.290146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007298 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963542
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404790.13963716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96193156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00906423
eigenvalues EBANDS = -2187.83255631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.20590044 eV
energy without entropy = -435.21496467 energy(sigma->0) = -435.20892185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.2826127E+00 (-0.2816272E+00)
number of electron 674.0000010 magnetization 69.7818967
augmentation part 188.6920998 magnetization 54.6585189
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14320.290146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99418E+01 rms(broyden)= 0.99414E+01
rms(prec ) = 0.10009E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963542
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404790.13963716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96193156
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00913807
eigenvalues EBANDS = -2188.11524285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.48851314 eV
energy without entropy = -435.49765121 energy(sigma->0) = -435.49155916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.5774687E+02 (-0.1146395E+02)
number of electron 674.0000011 magnetization 66.4878645
augmentation part 198.5360619 magnetization 47.9948310
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.144040 electrons x Angstroem
Tr[quadrupol] -14310.948369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000607 eV
added-field ion interaction 0.792253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67760E+01 rms(broyden)= 0.67759E+01
rms(prec ) = 0.69815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
1.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44398390
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404056.19491543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.54446425
PAW double counting = 52072.06330316 -50363.20672232
entropy T*S EENTRO = 0.00076692
eigenvalues EBANDS = -2783.67626273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.74164417 eV
energy without entropy = -377.74241108 energy(sigma->0) = -377.74189980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10051
total energy-change (2. order) :-0.1399625E+03 (-0.1780736E+02)
number of electron 674.0000010 magnetization 63.5974065
augmentation part 194.0259173 magnetization 52.3934780
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.928564 electrons x Angstroem
Tr[quadrupol] -14332.137016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.108812 eV
added-field ion interaction -39.378196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93452E+01 rms(broyden)= 0.93450E+01
rms(prec ) = 0.10711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8587
1.3808 0.3366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.16532921
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404846.43827358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.44782991
PAW double counting = 57182.39967166 -55519.27351357
entropy T*S EENTRO = 0.01062902
eigenvalues EBANDS = -2033.29955944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -517.70414867 eV
energy without entropy = -517.71477770 energy(sigma->0) = -517.70769168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10095
total energy-change (2. order) : 0.8371097E+02 (-0.7465993E+01)
number of electron 674.0000011 magnetization 62.1393429
augmentation part 199.7033797 magnetization 49.3518159
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.760315 electrons x Angstroem
Tr[quadrupol] -14323.577449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.090654 eV
added-field ion interaction 14.934251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60300E+01 rms(broyden)= 0.60298E+01
rms(prec ) = 0.75895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8195
1.6811 0.5120 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.49593417
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404335.73041753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.43097682
PAW double counting = 60207.85274765 -58577.95034269
entropy T*S EENTRO = 0.00746817
eigenvalues EBANDS = -2485.38328487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.99318015 eV
energy without entropy = -434.00064833 energy(sigma->0) = -433.99566954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) :-0.2907854E+02 (-0.4446880E+01)
number of electron 674.0000010 magnetization 59.8502702
augmentation part 199.5607290 magnetization 47.1788036
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.287789 electrons x Angstroem
Tr[quadrupol] -14315.243822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.153123 eV
added-field ion interaction -19.409264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73506E+01 rms(broyden)= 0.73503E+01
rms(prec ) = 0.10246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8223
2.1336 0.7257 0.3048 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.08995114
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404117.42698604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.25330659
PAW double counting = 61081.09102446 -59459.39850107
entropy T*S EENTRO = 0.00601652
eigenvalues EBANDS = -2689.97027450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.07172479 eV
energy without entropy = -463.07774131 energy(sigma->0) = -463.07373029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10513
total energy-change (2. order) : 0.6410962E+02 (-0.4669222E+01)
number of electron 674.0000011 magnetization 57.9325942
augmentation part 201.4994886 magnetization 39.3048275
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 1.316723 electrons x Angstroem
Tr[quadrupol] -14323.562421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.050722 eV
added-field ion interaction 22.956749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46244E+01 rms(broyden)= 0.46241E+01
rms(prec ) = 0.54289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
2.3035 0.7512 0.3178 0.2723 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.55836505
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404287.77696437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.79012666
PAW double counting = 62133.76219946 -60521.38444567
entropy T*S EENTRO = 0.00538542
eigenvalues EBANDS = -2491.20050764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.96210298 eV
energy without entropy = -398.96748840 energy(sigma->0) = -398.96389812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9616
total energy-change (2. order) : 0.2272697E+02 (-0.8213430E+00)
number of electron 674.0000011 magnetization 57.0156469
augmentation part 201.4386683 magnetization 41.3951223
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.320746 electrons x Angstroem
Tr[quadrupol] -14323.683856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003010 eV
added-field ion interaction 3.678148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24609E+01 rms(broyden)= 0.24608E+01
rms(prec ) = 0.26890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
1.9990 0.7797 0.7797 0.2933 0.2933 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.32747564
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404338.23790387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.63599902
PAW double counting = 62715.12528070 -61106.51819348
entropy T*S EENTRO = 0.01181037
eigenvalues EBANDS = -2394.86334034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.23513385 eV
energy without entropy = -376.24694423 energy(sigma->0) = -376.23907065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) : 0.5441818E+00 (-0.6789541E+00)
number of electron 674.0000011 magnetization 56.0069310
augmentation part 201.1931853 magnetization 40.2513902
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.227333 electrons x Angstroem
Tr[quadrupol] -14321.834139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001512 eV
added-field ion interaction 2.606941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19237E+01 rms(broyden)= 0.19236E+01
rms(prec ) = 0.22250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6753
1.9488 0.8105 0.8105 0.5022 0.2740 0.2740 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.25776717
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404308.11803520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.88563753
PAW double counting = 61936.37006190 -60317.28185956
entropy T*S EENTRO = -0.00548499
eigenvalues EBANDS = -2434.08277701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.69095206 eV
energy without entropy = -375.68546707 energy(sigma->0) = -375.68912373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10068
total energy-change (2. order) :-0.9527564E+00 (-0.2301222E+00)
number of electron 674.0000011 magnetization 54.4354318
augmentation part 200.9570976 magnetization 38.5593138
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.076658 electrons x Angstroem
Tr[quadrupol] -14322.146366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction 0.879078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13193E+01 rms(broyden)= 0.13193E+01
rms(prec ) = 0.14018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
2.0010 0.8826 0.8826 0.7112 0.2868 0.2868 0.1072 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53124340
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404325.51261101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.61118637
PAW double counting = 61922.10679927 -60302.01869254
entropy T*S EENTRO = -0.00519398
eigenvalues EBANDS = -2414.64017809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.64370847 eV
energy without entropy = -376.63851449 energy(sigma->0) = -376.64197714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) :-0.3144839E+01 (-0.1108296E+00)
number of electron 674.0000011 magnetization 52.1936707
augmentation part 200.8096582 magnetization 35.7531161
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.108782 electrons x Angstroem
Tr[quadrupol] -14322.925531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction -1.247453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11516E+01 rms(broyden)= 0.11515E+01
rms(prec ) = 0.12815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6595
2.0127 1.0084 1.0084 0.6632 0.1072 0.3381 0.2830 0.2830 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.40453859
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404361.79940700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.94035217
PAW double counting = 62070.62383041 -60451.39160248
entropy T*S EENTRO = -0.00578324
eigenvalues EBANDS = -2375.84421453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.78854797 eV
energy without entropy = -379.78276472 energy(sigma->0) = -379.78662022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.5731304E+01 (-0.1553111E+00)
number of electron 674.0000011 magnetization 49.7678334
augmentation part 200.5911481 magnetization 33.5055174
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.174282 electrons x Angstroem
Tr[quadrupol] -14323.814410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000889 eV
added-field ion interaction -3.038568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12258E+01 rms(broyden)= 0.12258E+01
rms(prec ) = 0.14868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6931
1.9662 1.1877 1.1877 0.6383 0.5356 0.5356 0.2816 0.2816 0.1072 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61288113
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404404.63945324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19022591
PAW double counting = 62054.04190100 -60433.50103279
entropy T*S EENTRO = 0.00317689
eigenvalues EBANDS = -2335.51128927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51985227 eV
energy without entropy = -385.52302916 energy(sigma->0) = -385.52091123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.4492418E+01 (-0.2119535E+00)
number of electron 674.0000011 magnetization 46.8479780
augmentation part 200.2489613 magnetization 31.6335271
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.093624 electrons x Angstroem
Tr[quadrupol] -14324.650273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -1.352978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90229E+00 rms(broyden)= 0.90226E+00
rms(prec ) = 0.10147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
1.7898 1.4671 1.4671 0.9831 0.5823 0.5823 0.1072 0.2833 0.2833 0.2506
0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.29910355
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404437.47830239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.55409848
PAW double counting = 61913.28868798 -60290.26064106
entropy T*S EENTRO = 0.00668990
eigenvalues EBANDS = -2308.70564526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.01227070 eV
energy without entropy = -390.01896060 energy(sigma->0) = -390.01450067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10874
total energy-change (2. order) :-0.4621956E+01 (-0.1144073E+00)
number of electron 674.0000011 magnetization 45.4700247
augmentation part 200.0970323 magnetization 30.7899059
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.006062 electrons x Angstroem
Tr[quadrupol] -14325.500066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.051425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67829E+00 rms(broyden)= 0.67825E+00
rms(prec ) = 0.69330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7061
1.6657 1.6657 1.4994 0.9703 0.5421 0.5421 0.4654 0.1072 0.2821 0.2821
0.2460 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70376177
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404462.85307348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.25147951
PAW double counting = 61830.26860710 -60205.90365193
entropy T*S EENTRO = 0.00128877
eigenvalues EBANDS = -2287.38637652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.63422668 eV
energy without entropy = -394.63551545 energy(sigma->0) = -394.63465627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.1708259E+01 (-0.2873189E-01)
number of electron 674.0000011 magnetization 42.4911514
augmentation part 200.0749858 magnetization 28.1827932
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.013157 electrons x Angstroem
Tr[quadrupol] -14325.762177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.006145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63277E+00 rms(broyden)= 0.63276E+00
rms(prec ) = 0.64913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7388
2.0407 2.0407 1.1170 0.7496 0.7496 0.7494 0.7494 0.1072 0.2822 0.2822
0.2962 0.2366 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64618760
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404467.75587212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.02912188
PAW double counting = 61824.43029476 -60200.08786882
entropy T*S EENTRO = -0.00375111
eigenvalues EBANDS = -2282.88433574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.34248544 eV
energy without entropy = -396.33873433 energy(sigma->0) = -396.34123507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11423
total energy-change (2. order) :-0.2761612E+01 (-0.7149290E-01)
number of electron 674.0000011 magnetization 39.1085154
augmentation part 200.1244374 magnetization 25.8325287
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.003852 electrons x Angstroem
Tr[quadrupol] -14326.017807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.024784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62749E+00 rms(broyden)= 0.62748E+00
rms(prec ) = 0.64767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
2.5523 2.1130 0.9838 0.9838 0.8481 0.7418 0.7418 0.1072 0.3568 0.2828
0.2828 0.2703 0.2051 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67712118
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404468.66928080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.22773700
PAW double counting = 61806.62412923 -60182.47755475
entropy T*S EENTRO = -0.01003363
eigenvalues EBANDS = -2282.75995401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.10409769 eV
energy without entropy = -399.09406405 energy(sigma->0) = -399.10075314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11866
total energy-change (2. order) :-0.2586282E+01 (-0.8975890E-01)
number of electron 674.0000011 magnetization 36.9697713
augmentation part 200.1635795 magnetization 25.0489205
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.057814 electrons x Angstroem
Tr[quadrupol] -14326.113552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -1.525462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55937E+00 rms(broyden)= 0.55937E+00
rms(prec ) = 0.57845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7453
2.6462 2.1502 1.0538 1.0538 0.7998 0.7998 0.6560 0.1072 0.3473 0.3473
0.2825 0.2825 0.2448 0.2112 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12677770
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404467.08211054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.54182222
PAW double counting = 61768.29476159 -60144.08599992
entropy T*S EENTRO = -0.01854323
eigenvalues EBANDS = -2283.75082517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.69037924 eV
energy without entropy = -401.67183601 energy(sigma->0) = -401.68419816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11207
total energy-change (2. order) :-0.1816236E+01 (-0.3610733E-01)
number of electron 674.0000011 magnetization 34.2590476
augmentation part 200.1564544 magnetization 23.2735992
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.077375 electrons x Angstroem
Tr[quadrupol] -14326.172198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction -2.734178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51948E+00 rms(broyden)= 0.51947E+00
rms(prec ) = 0.53756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
2.8094 2.0969 1.1201 1.1201 0.8658 0.8658 0.6296 0.5334 0.5334 0.1072
0.2825 0.2825 0.3125 0.2476 0.2044 0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.91798455
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404464.03169168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.16029433
PAW double counting = 61743.98186819 -60119.66913359
entropy T*S EENTRO = -0.01958024
eigenvalues EBANDS = -2286.13009463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.50661497 eV
energy without entropy = -403.48703473 energy(sigma->0) = -403.50008822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11867
total energy-change (2. order) :-0.2383811E+01 (-0.5128177E-01)
number of electron 674.0000011 magnetization 25.2902749
augmentation part 200.1113652 magnetization 15.2955226
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.074286 electrons x Angstroem
Tr[quadrupol] -14326.309393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction -3.068310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47152E+00 rms(broyden)= 0.47151E+00
rms(prec ) = 0.48248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
4.6975 1.9602 1.5752 1.5752 0.9547 0.9547 0.6937 0.6215 0.6215 0.1072
0.2826 0.2826 0.3471 0.2921 0.2440 0.2073 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.58386605
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404460.99265473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.21307098
PAW double counting = 61733.68924832 -60109.51862313
entropy T*S EENTRO = -0.00888072
eigenvalues EBANDS = -2289.14019035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.89042547 eV
energy without entropy = -405.88154475 energy(sigma->0) = -405.88746523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14602
total energy-change (2. order) :-0.4675561E+01 (-0.3170933E+00)
number of electron 674.0000011 magnetization 23.0376639
augmentation part 200.0322180 magnetization 17.0156161
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.027567 electrons x Angstroem
Tr[quadrupol] -14326.746510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.974112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57754E+00 rms(broyden)= 0.57751E+00
rms(prec ) = 0.60807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9355
5.4573 2.0100 1.6477 1.6477 0.9590 0.9590 0.7043 0.6294 0.6294 0.1072
0.3696 0.2824 0.2824 0.3130 0.2442 0.2093 0.2028 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67820301
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404443.48758872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.32361147
PAW double counting = 61691.54173333 -60068.15841471
entropy T*S EENTRO = -0.02647859
eigenvalues EBANDS = -2308.72079007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.56598618 eV
energy without entropy = -410.53950759 energy(sigma->0) = -410.55715999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.1876147E+01 (-0.2319318E-01)
number of electron 674.0000011 magnetization 23.1465700
augmentation part 199.9984439 magnetization 18.2906464
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.037657 electrons x Angstroem
Tr[quadrupol] -14326.634806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.330675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56265E+00 rms(broyden)= 0.56265E+00
rms(prec ) = 0.57778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
5.4434 1.9898 1.6304 1.6304 0.9570 0.9570 0.7112 0.6257 0.6257 0.1072
0.3796 0.2824 0.2824 0.3142 0.2452 0.2160 0.2029 0.2014 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32162153
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404434.92366771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50651432
PAW double counting = 61662.06229934 -60038.84376235
entropy T*S EENTRO = -0.02377555
eigenvalues EBANDS = -2316.82510039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44213270 eV
energy without entropy = -412.41835715 energy(sigma->0) = -412.43420752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.2337505E+00 (-0.1605646E-02)
number of electron 674.0000011 magnetization 23.8860780
augmentation part 200.0027829 magnetization 18.9612428
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.036131 electrons x Angstroem
Tr[quadrupol] -14326.636019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -1.276745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56397E+00 rms(broyden)= 0.56397E+00
rms(prec ) = 0.58037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
5.4408 2.0196 1.6006 1.6006 0.9511 0.9511 0.5917 0.7338 0.6188 0.6188
0.3949 0.1072 0.2823 0.2823 0.3180 0.2442 0.2177 0.2024 0.2004 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.37555492
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404435.78021373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26967887
PAW double counting = 61664.63485783 -60041.42262130
entropy T*S EENTRO = -0.02426049
eigenvalues EBANDS = -2316.01261739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67588319 eV
energy without entropy = -412.65162270 energy(sigma->0) = -412.66779636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) : 0.2868487E+00 (-0.1500646E-02)
number of electron 674.0000011 magnetization 24.5403972
augmentation part 199.9988974 magnetization 19.1999318
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.030502 electrons x Angstroem
Tr[quadrupol] -14326.741027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.077842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55489E+00 rms(broyden)= 0.55489E+00
rms(prec ) = 0.57358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8864
5.3578 2.0533 1.3981 1.5846 1.5846 0.9464 0.9464 0.7353 0.6161 0.6161
0.1072 0.3550 0.2946 0.2946 0.2828 0.2828 0.3164 0.2437 0.2076 0.2030
0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57446857
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404441.08406355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56401667
PAW double counting = 61667.13992233 -60043.83845724
entropy T*S EENTRO = -0.02609065
eigenvalues EBANDS = -2311.00256870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.38903446 eV
energy without entropy = -412.36294381 energy(sigma->0) = -412.38033758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10341
total energy-change (2. order) : 0.1420556E+00 (-0.7884553E-03)
number of electron 674.0000011 magnetization 28.0900717
augmentation part 199.9925804 magnetization 22.3883284
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.032404 electrons x Angstroem
Tr[quadrupol] -14326.800222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.145043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54657E+00 rms(broyden)= 0.54657E+00
rms(prec ) = 0.56456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9405
5.3195 3.0109 2.0355 1.5661 1.5661 0.9383 0.9383 0.7114 0.6255 0.6255
0.4585 0.4585 0.1072 0.3729 0.2824 0.2824 0.3139 0.2488 0.2382 0.2052
0.2031 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.50726378
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404444.72810322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72041176
PAW double counting = 61668.52103509 -60045.16747891
entropy T*S EENTRO = -0.02677128
eigenvalues EBANDS = -2307.35707420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.24697887 eV
energy without entropy = -412.22020759 energy(sigma->0) = -412.23805511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14682
total energy-change (2. order) : 0.7712906E+00 (-0.1151440E-01)
number of electron 674.0000011 magnetization 31.3905530
augmentation part 200.0049328 magnetization 23.6730654
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.059059 electrons x Angstroem
Tr[quadrupol] -14327.010385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -2.263156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49676E+00 rms(broyden)= 0.49675E+00
rms(prec ) = 0.50934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
5.5796 5.0949 1.9416 1.5754 1.5754 0.9318 0.9318 0.6655 0.6655 0.7012
0.6404 0.6404 0.4605 0.1072 0.2824 0.2824 0.3276 0.2838 0.2555 0.2400
0.2054 0.2032 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38907958
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404459.42488731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65126739
PAW double counting = 61696.45125869 -60073.15058195
entropy T*S EENTRO = -0.01674845
eigenvalues EBANDS = -2291.65881436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47568831 eV
energy without entropy = -411.45893986 energy(sigma->0) = -411.47010549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14892
total energy-change (2. order) :-0.7881869E-02 (-0.1150325E-01)
number of electron 674.0000011 magnetization 37.0837830
augmentation part 200.0532038 magnetization 27.8748132
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.076018 electrons x Angstroem
Tr[quadrupol] -14327.065558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction -2.913031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55737E+00 rms(broyden)= 0.55736E+00
rms(prec ) = 0.57458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
7.7874 5.6076 1.7882 1.6407 1.6407 0.9573 0.9573 0.7804 0.7804 0.6791
0.6293 0.6293 0.4866 0.1072 0.2824 0.2824 0.3328 0.2938 0.2572 0.2418
0.2048 0.2041 0.1907 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.73913802
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404463.62699167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.01847481
PAW double counting = 61730.22176728 -60107.25832570
entropy T*S EENTRO = -0.00856681
eigenvalues EBANDS = -2286.85280421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48357018 eV
energy without entropy = -411.47500337 energy(sigma->0) = -411.48071457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15514
total energy-change (2. order) : 0.7041159E+00 (-0.1707412E-01)
number of electron 674.0000011 magnetization 26.6411715
augmentation part 200.0663724 magnetization 16.2705536
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.089210 electrons x Angstroem
Tr[quadrupol] -14327.229634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction -3.418546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78885E+00 rms(broyden)= 0.78884E+00
rms(prec ) = 0.79814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9793
7.0936 2.7571 1.9516 1.5331 1.5331 1.1692 0.8646 0.8646 0.7855 0.7855
0.7708 0.6214 0.6214 0.5313 0.1072 0.2824 0.2824 0.3401 0.3025 0.2534
0.2405 0.2048 0.2048 0.2014 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23355908
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404472.21126107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.30129673
PAW double counting = 61785.25132752 -60162.84880252
entropy T*S EENTRO = 0.00193638
eigenvalues EBANDS = -2277.79124851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.77945428 eV
energy without entropy = -410.78139066 energy(sigma->0) = -410.78009974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16338
total energy-change (2. order) :-0.1921332E+01 (-0.4199888E-01)
number of electron 674.0000011 magnetization 18.2773795
augmentation part 200.1028398 magnetization 10.4746470
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.068004 electrons x Angstroem
Tr[quadrupol] -14326.626414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -2.403032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48779E+00 rms(broyden)= 0.48777E+00
rms(prec ) = 0.50286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
9.1067 2.2823 2.2823 1.9885 1.5814 1.5814 0.9597 0.9597 0.7857 0.7649
0.7649 0.5910 0.5910 0.5534 0.4419 0.1072 0.2824 0.2824 0.3197 0.3034
0.2521 0.2398 0.2054 0.2029 0.1952 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.24917018
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404437.99589585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77285025
PAW double counting = 61679.10725280 -60056.11448535
entropy T*S EENTRO = -0.01422612
eigenvalues EBANDS = -2312.98919046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70078645 eV
energy without entropy = -412.68656033 energy(sigma->0) = -412.69604441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16807
total energy-change (2. order) :-0.2828748E+00 (-0.6421644E-01)
number of electron 674.0000011 magnetization 8.5719628
augmentation part 200.1172811 magnetization 4.4625607
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.038033 electrons x Angstroem
Tr[quadrupol] -14325.577726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -1.343945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53603E+00 rms(broyden)= 0.53600E+00
rms(prec ) = 0.55725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
14.6643 2.4333 2.4333 2.1012 1.6454 1.6454 1.0815 1.0815 0.8094 0.8094
0.6348 0.6348 0.5529 0.5529 0.5725 0.1072 0.2824 0.2824 0.3490 0.3109
0.2819 0.2533 0.2398 0.2055 0.2030 0.1806 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30835036
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404387.80899149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28107377
PAW double counting = 61580.69748506 -59957.53854650
entropy T*S EENTRO = -0.02483246
eigenvalues EBANDS = -2364.18193808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98366124 eV
energy without entropy = -412.95882878 energy(sigma->0) = -412.97538376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16660
total energy-change (2. order) :-0.4370214E+00 (-0.3803344E-01)
number of electron 674.0000011 magnetization 4.7274220
augmentation part 200.1163752 magnetization 3.4366580
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.021857 electrons x Angstroem
Tr[quadrupol] -14324.339591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.315855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39121E+00 rms(broyden)= 0.39118E+00
rms(prec ) = 0.42218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
16.8226 2.3816 2.3816 2.1383 1.6249 1.6249 1.1435 1.1435 0.7716 0.7716
0.6402 0.6402 0.5612 0.5612 0.5689 0.1072 0.3496 0.2824 0.2824 0.3095
0.2851 0.2570 0.2403 0.2063 0.2029 0.1802 0.1924 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96817838
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404333.00190763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45810863
PAW double counting = 61506.49862704 -59883.64373072
entropy T*S EENTRO = 0.01440519
eigenvalues EBANDS = -2419.99810167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42068268 eV
energy without entropy = -413.43508787 energy(sigma->0) = -413.42548441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14338
total energy-change (2. order) :-0.1326954E+01 (-0.6504252E-02)
number of electron 674.0000011 magnetization 4.3118652
augmentation part 200.1372624 magnetization 3.5294258
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.033653 electrons x Angstroem
Tr[quadrupol] -14323.827757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 0.687141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27595E+00 rms(broyden)= 0.27594E+00
rms(prec ) = 0.30233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
16.9262 2.3847 2.3847 2.1358 1.6171 1.6171 1.1539 1.1539 0.7643 0.7643
0.6406 0.6406 0.5623 0.5623 0.5656 0.1072 0.3454 0.2824 0.2824 0.3078
0.2806 0.2566 0.2402 0.2057 0.2030 0.1915 0.1806 0.1614 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33944512
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404312.58302644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94732168
PAW double counting = 61489.88214288 -59867.24936816
entropy T*S EENTRO = 0.00819439
eigenvalues EBANDS = -2440.37608472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74763715 eV
energy without entropy = -414.75583154 energy(sigma->0) = -414.75036861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) :-0.3219839E+00 (-0.3207397E-03)
number of electron 674.0000011 magnetization 4.5005288
augmentation part 200.1412111 magnetization 3.8244198
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.033521 electrons x Angstroem
Tr[quadrupol] -14323.731038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 0.784468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25602E+00 rms(broyden)= 0.25602E+00
rms(prec ) = 0.27970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
16.8062 2.4443 2.4443 2.0870 1.6265 1.6265 1.1717 1.1717 0.7330 0.7330
0.5477 0.5477 0.6561 0.6561 0.5586 0.5586 0.5614 0.1072 0.2824 0.2824
0.3470 0.3112 0.2847 0.2528 0.2397 0.2055 0.2030 0.1922 0.1815 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43677307
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404308.99779706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59300667
PAW double counting = 61495.95156869 -59873.42256596
entropy T*S EENTRO = 0.00696953
eigenvalues EBANDS = -2443.92131407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06962103 eV
energy without entropy = -415.07659056 energy(sigma->0) = -415.07194420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10517
total energy-change (2. order) :-0.2950262E+00 (-0.4006050E-03)
number of electron 674.0000011 magnetization 3.8718701
augmentation part 200.1449284 magnetization 3.2014696
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.033092 electrons x Angstroem
Tr[quadrupol] -14323.593761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 0.774412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22448E+00 rms(broyden)= 0.22448E+00
rms(prec ) = 0.24342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
18.8809 2.4240 2.4240 1.8434 1.8434 1.8119 1.2662 1.2662 0.9514 0.9514
0.7051 0.7051 0.6319 0.6319 0.5703 0.5703 0.5818 0.1072 0.3776 0.2824
0.2824 0.3301 0.3049 0.2749 0.2509 0.2394 0.2054 0.2030 0.1922 0.1806
0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42671786
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404304.55580675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25913956
PAW double counting = 61518.93818825 -59896.63820119
entropy T*S EENTRO = 0.00673903
eigenvalues EBANDS = -2448.08516207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36464722 eV
energy without entropy = -415.37138625 energy(sigma->0) = -415.36689356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14626
total energy-change (2. order) :-0.7728277E+00 (-0.3796414E-02)
number of electron 674.0000011 magnetization 2.1526388
augmentation part 200.1789969 magnetization 1.6812418
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.048306 electrons x Angstroem
Tr[quadrupol] -14322.784666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction 0.553951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13801E+00 rms(broyden)= 0.13801E+00
rms(prec ) = 0.14464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
21.0610 2.2822 2.2822 2.1102 2.1102 1.6150 1.3798 1.3798 1.0273 1.0273
0.7657 0.7657 0.6023 0.6023 0.6130 0.5541 0.5541 0.5320 0.1072 0.3627
0.2824 0.2824 0.3173 0.2975 0.2646 0.2513 0.2395 0.2054 0.2030 0.1922
0.1806 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20622055
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404276.42295693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25741385
PAW double counting = 61584.58613106 -59963.14534690
entropy T*S EENTRO = 0.00389527
eigenvalues EBANDS = -2474.90656992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13747491 eV
energy without entropy = -416.14137018 energy(sigma->0) = -416.13877334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13569
total energy-change (2. order) :-0.2521425E+00 (-0.2181428E-02)
number of electron 674.0000011 magnetization 1.6098732
augmentation part 200.2101696 magnetization 1.4737990
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.088119 electrons x Angstroem
Tr[quadrupol] -14322.328107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction 3.902584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11930E+00 rms(broyden)= 0.11930E+00
rms(prec ) = 0.12710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
21.5556 2.2783 2.2783 2.2497 2.2497 1.5345 1.3901 1.3901 1.0882 1.0882
0.8085 0.8085 0.6080 0.6080 0.6278 0.5364 0.5364 0.5476 0.1072 0.3892
0.2824 0.2824 0.3236 0.3087 0.2804 0.2527 0.2403 0.2466 0.2054 0.2030
0.1923 0.1806 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.55469424
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404255.01760937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85321188
PAW double counting = 61583.01356191 -59961.76186877
entropy T*S EENTRO = 0.00138446
eigenvalues EBANDS = -2499.31672992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38961746 eV
energy without entropy = -416.39100193 energy(sigma->0) = -416.39007895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11818
total energy-change (2. order) :-0.8985279E-01 (-0.7502653E-03)
number of electron 674.0000011 magnetization 1.5926670
augmentation part 200.2178045 magnetization 1.5634612
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.109632 electrons x Angstroem
Tr[quadrupol] -14322.072842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000352 eV
added-field ion interaction 6.490821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10301E+00 rms(broyden)= 0.10301E+00
rms(prec ) = 0.10909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
21.7038 2.2884 2.2884 2.3072 2.3072 1.5108 1.3718 1.3718 1.1427 1.1427
0.8461 0.8461 0.6092 0.6092 0.6275 0.5267 0.5267 0.5210 0.5210 0.1072
0.2824 0.2824 0.3476 0.3192 0.2947 0.2667 0.2510 0.2397 0.2054 0.2030
0.1806 0.1921 0.1975 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.14280735
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404243.51890426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70801122
PAW double counting = 61584.88255328 -59963.64644432
entropy T*S EENTRO = 0.00066671
eigenvalues EBANDS = -2513.33189835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47947026 eV
energy without entropy = -416.48013697 energy(sigma->0) = -416.47969249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.6198818E-01 (-0.4538427E-03)
number of electron 674.0000011 magnetization 1.4901863
augmentation part 200.2178346 magnetization 1.4593771
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.114537 electrons x Angstroem
Tr[quadrupol] -14321.837646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction 7.464720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79569E-01 rms(broyden)= 0.79568E-01
rms(prec ) = 0.82587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
22.2670 2.2587 2.2587 2.3993 2.3993 1.7389 1.2923 1.2923 1.1015 1.1015
0.9324 0.9324 0.6196 0.6196 0.6462 0.6462 0.6314 0.5569 0.5569 0.1072
0.3867 0.2824 0.2824 0.3451 0.3090 0.2920 0.2599 0.2509 0.2395 0.2054
0.2030 0.1923 0.1806 0.1685 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.11667386
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404236.17295802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62974947
PAW double counting = 61590.02137403 -59968.73921333
entropy T*S EENTRO = 0.00007828
eigenvalues EBANDS = -2521.68090083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54145843 eV
energy without entropy = -416.54153672 energy(sigma->0) = -416.54148453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11685
total energy-change (2. order) :-0.1134524E+00 (-0.7649105E-03)
number of electron 674.0000011 magnetization 0.9716846
augmentation part 200.2160672 magnetization 0.9402727
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.110491 electrons x Angstroem
Tr[quadrupol] -14321.402519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction 7.201043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67905E-01 rms(broyden)= 0.67904E-01
rms(prec ) = 0.73660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
23.0054 2.5545 2.5545 2.2556 2.2556 2.0931 1.2505 1.2505 1.1386 1.0393
1.0393 0.8064 0.8064 0.6903 0.6903 0.6037 0.6037 0.5589 0.5589 0.4733
0.1072 0.3564 0.2824 0.2824 0.3164 0.3035 0.2778 0.2564 0.2510 0.2396
0.2054 0.2030 0.1922 0.1806 0.1690 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.85302397
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404224.55433155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52195757
PAW double counting = 61592.23641957 -59970.76587757
entropy T*S EENTRO = 0.00003135
eigenvalues EBANDS = -2533.22987225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65491082 eV
energy without entropy = -416.65494217 energy(sigma->0) = -416.65492127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.1628238E+00 (-0.7134125E-03)
number of electron 674.0000011 magnetization 0.6461070
augmentation part 200.2214798 magnetization 0.6918891
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.114530 electrons x Angstroem
Tr[quadrupol] -14320.972347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction 7.122543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52343E-01 rms(broyden)= 0.52342E-01
rms(prec ) = 0.54143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
23.2681 2.8043 2.8043 2.2573 2.2573 1.8632 1.6266 1.2059 1.2059 1.1444
1.1444 0.8263 0.8263 0.7022 0.7022 0.5992 0.5992 0.5583 0.5583 0.5624
0.4153 0.1072 0.3540 0.2824 0.2824 0.3137 0.3000 0.2711 0.2396 0.2533
0.2483 0.2054 0.2030 0.1922 0.1806 0.1691 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.77449675
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404211.65491554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34945071
PAW double counting = 61589.57092919 -59967.91929196
entropy T*S EENTRO = 0.00033252
eigenvalues EBANDS = -2546.22247437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81773460 eV
energy without entropy = -416.81806712 energy(sigma->0) = -416.81784544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11846
total energy-change (2. order) :-0.9231969E-01 (-0.8479071E-03)
number of electron 674.0000011 magnetization 0.7161346
augmentation part 200.2283454 magnetization 0.7911034
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.122105 electrons x Angstroem
Tr[quadrupol] -14320.554937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction 7.229336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63791E-01 rms(broyden)= 0.63789E-01
rms(prec ) = 0.70227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
23.1361 3.5394 2.7226 2.2547 2.2547 1.8441 1.8441 1.2334 1.2334 1.1535
1.1535 0.8483 0.8483 0.7289 0.7289 0.5889 0.5889 0.5725 0.5725 0.5944
0.5545 0.1072 0.3741 0.2824 0.2824 0.3465 0.3109 0.2996 0.2699 0.2395
0.2521 0.2478 0.2054 0.2030 0.1922 0.1806 0.1691 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.88123709
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404198.44205176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23093401
PAW double counting = 61597.40386226 -59975.71784869
entropy T*S EENTRO = 0.00063500
eigenvalues EBANDS = -2559.55056030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91005430 eV
energy without entropy = -416.91068930 energy(sigma->0) = -416.91026596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11849
total energy-change (2. order) :-0.7706692E-02 (-0.7503025E-03)
number of electron 674.0000011 magnetization 0.3348580
augmentation part 200.2251122 magnetization 0.3555810
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.109907 electrons x Angstroem
Tr[quadrupol] -14320.184146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction 5.851271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53149E-01 rms(broyden)= 0.53148E-01
rms(prec ) = 0.56192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4111
23.3445 4.5022 2.2609 2.2609 2.1605 2.1605 2.1625 1.2471 1.2471 1.0721
1.0721 0.8745 0.8745 0.8938 0.8938 0.5917 0.5917 0.5648 0.5648 0.5923
0.5923 0.1072 0.4105 0.2824 0.2824 0.3533 0.3379 0.3102 0.2999 0.2689
0.2395 0.2521 0.2474 0.2054 0.2030 0.1922 0.1806 0.1691 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.50325506
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404189.55111505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20506841
PAW double counting = 61608.61687062 -59986.98272861
entropy T*S EENTRO = 0.00015937
eigenvalues EBANDS = -2566.99300889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91776099 eV
energy without entropy = -416.91792036 energy(sigma->0) = -416.91781411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12058
total energy-change (2. order) :-0.1157983E+00 (-0.9200956E-03)
number of electron 674.0000011 magnetization 0.0274243
augmentation part 200.2283202 magnetization 0.0687639
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.098761 electrons x Angstroem
Tr[quadrupol] -14319.868219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction 4.963198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40153E-01 rms(broyden)= 0.40151E-01
rms(prec ) = 0.47319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
23.5691 4.9325 2.2595 2.2595 2.4000 2.4000 1.9834 1.2491 1.2491 1.0372
1.0372 0.9580 0.9580 0.8524 0.8524 0.5910 0.5910 0.5578 0.5578 0.6040
0.5435 0.5435 0.1072 0.4251 0.2824 0.2824 0.3587 0.3196 0.3102 0.2951
0.2688 0.2395 0.2520 0.2470 0.2054 0.2030 0.1922 0.1806 0.1691 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.61525072
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404180.45948812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07082715
PAW double counting = 61601.05288747 -59979.38346858
entropy T*S EENTRO = 0.00033290
eigenvalues EBANDS = -2575.21363898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03355933 eV
energy without entropy = -417.03389223 energy(sigma->0) = -417.03367030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.7481906E-01 (-0.4216724E-03)
number of electron 674.0000011 magnetization -0.0298637
augmentation part 200.2334763 magnetization 0.0426867
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.092147 electrons x Angstroem
Tr[quadrupol] -14319.707175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction 4.355909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26847E-01 rms(broyden)= 0.26846E-01
rms(prec ) = 0.28935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
23.6413 6.6573 2.5092 2.5092 2.2566 2.2566 1.9244 1.2572 1.2572 1.1974
1.1974 1.0115 1.0115 0.8405 0.8405 0.6711 0.6711 0.6388 0.5965 0.5965
0.5587 0.5587 0.4740 0.1072 0.3709 0.2824 0.2824 0.3472 0.3132 0.2986
0.2753 0.2655 0.2395 0.2519 0.2467 0.2054 0.2030 0.1922 0.1806 0.1691
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.00799870
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404175.62891839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98918121
PAW double counting = 61594.02236346 -59972.31039471
entropy T*S EENTRO = 0.00092333
eigenvalues EBANDS = -2579.47327009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10837839 eV
energy without entropy = -417.10930172 energy(sigma->0) = -417.10868617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12109
total energy-change (2. order) :-0.7960555E-01 (-0.7220665E-03)
number of electron 674.0000011 magnetization 0.1330801
augmentation part 200.2307698 magnetization 0.1874095
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.079723 electrons x Angstroem
Tr[quadrupol] -14319.541090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction 3.530716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23690E-01 rms(broyden)= 0.23689E-01
rms(prec ) = 0.25682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
23.4937 8.4562 2.2576 2.2576 2.4175 2.4175 2.0810 1.2536 1.2536 1.3545
1.3545 1.0241 1.0241 0.8462 0.8462 0.6642 0.6642 0.6489 0.5943 0.5943
0.5610 0.5610 0.5254 0.1072 0.4062 0.2824 0.2824 0.3595 0.3345 0.3081
0.3006 0.2691 0.2395 0.2556 0.2509 0.2465 0.2054 0.2030 0.1922 0.1806
0.1691 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.18286781
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404171.83141215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91964095
PAW double counting = 61593.30442979 -59971.56423092
entropy T*S EENTRO = 0.00102109
eigenvalues EBANDS = -2582.48403860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18798394 eV
energy without entropy = -417.18900503 energy(sigma->0) = -417.18832430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11502
total energy-change (2. order) :-0.6217159E-01 (-0.2954899E-03)
number of electron 674.0000011 magnetization 0.0417795
augmentation part 200.2243922 magnetization 0.0469357
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.067681 electrons x Angstroem
Tr[quadrupol] -14319.459800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 2.795494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16888E-01 rms(broyden)= 0.16888E-01
rms(prec ) = 0.18360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
23.5718 9.5810 2.5213 2.5213 2.2581 2.2581 1.9084 1.4592 1.4592 1.2476
1.2476 1.0140 1.0140 0.8623 0.8623 0.7242 0.7242 0.6826 0.5937 0.5937
0.5600 0.5600 0.5721 0.4643 0.1072 0.2824 0.2824 0.3737 0.3590 0.3182
0.3047 0.2997 0.2695 0.2395 0.2532 0.2499 0.2452 0.2054 0.2030 0.1922
0.1806 0.1691 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.44769741
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404170.79586522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86586644
PAW double counting = 61596.74425114 -59975.02991097
entropy T*S EENTRO = 0.00069582
eigenvalues EBANDS = -2582.76662824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25015552 eV
energy without entropy = -417.25085135 energy(sigma->0) = -417.25038746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11006
total energy-change (2. order) :-0.5763105E-01 (-0.1415954E-03)
number of electron 674.0000011 magnetization -0.0795631
augmentation part 200.2232058 magnetization -0.0699550
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.059269 electrons x Angstroem
Tr[quadrupol] -14319.430430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 2.271215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10352E-01 rms(broyden)= 0.10351E-01
rms(prec ) = 0.12245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
23.7429 10.5209 2.7283 2.7283 2.2572 2.2572 1.7787 1.7787 1.2452 1.2452
1.2893 0.9989 0.9989 0.9244 0.8540 0.8540 0.7353 0.7353 0.5946 0.5946
0.5582 0.5582 0.5531 0.5531 0.4495 0.1072 0.3695 0.2824 0.2824 0.3472
0.3102 0.3032 0.2906 0.2691 0.2521 0.2395 0.2483 0.2437 0.2054 0.2030
0.1922 0.1806 0.1691 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.92344964
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404170.41333224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80664865
PAW double counting = 61593.17052247 -59971.48237453
entropy T*S EENTRO = 0.00063415
eigenvalues EBANDS = -2582.59707282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30778657 eV
energy without entropy = -417.30842072 energy(sigma->0) = -417.30799796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10949
total energy-change (2. order) :-0.4508994E-01 (-0.7957089E-04)
number of electron 674.0000011 magnetization -0.0704351
augmentation part 200.2251447 magnetization -0.0432390
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.052571 electrons x Angstroem
Tr[quadrupol] -14319.413107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 1.857676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92956E-02 rms(broyden)= 0.92953E-02
rms(prec ) = 0.10273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
23.8839 11.2063 2.6106 2.6106 2.0348 2.0348 1.9072 1.4979 1.4979 0.8269
0.8269 0.8436 0.8436 0.7164 0.7164 0.5472 0.5472 0.6024 0.6024 0.4810
0.4810 0.1245 0.3846 0.3612 0.3293 0.3326 0.1691 0.1674 0.1803 0.1921
0.2028 0.2055 0.3096 0.2981 0.2768 0.2684 0.2532 0.2388 0.2478 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50993314
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404170.06992754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75743105
PAW double counting = 61590.17774537 -59968.51471112
entropy T*S EENTRO = 0.00066323
eigenvalues EBANDS = -2582.49774875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35287651 eV
energy without entropy = -417.35353975 energy(sigma->0) = -417.35309759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9680
total energy-change (2. order) :-0.2229992E-01 (-0.2095639E-04)
number of electron 674.0000011 magnetization -0.0323073
augmentation part 200.2252408 magnetization -0.0074172
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.047401 electrons x Angstroem
Tr[quadrupol] -14319.413660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 1.674982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78525E-02 rms(broyden)= 0.78524E-02
rms(prec ) = 0.94569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
23.7642 11.5944 2.6983 2.6983 2.0578 2.0578 1.8536 1.4930 1.4930 0.9729
0.9729 0.8107 0.8107 0.7430 0.7430 0.5393 0.5393 0.6377 0.6377 0.5360
0.5360 0.4662 0.1234 0.3789 0.3534 0.3314 0.3206 0.3071 0.3009 0.1691
0.1674 0.1803 0.1922 0.2031 0.2055 0.2714 0.2676 0.2533 0.2475 0.2394
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32725449
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404170.36239375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73724486
PAW double counting = 61590.62777165 -59968.97557475
entropy T*S EENTRO = 0.00064096
eigenvalues EBANDS = -2582.01385800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37517643 eV
energy without entropy = -417.37581739 energy(sigma->0) = -417.37539009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8852
total energy-change (2. order) :-0.8221643E-02 (-0.8121360E-05)
number of electron 674.0000011 magnetization -0.0291806
augmentation part 200.2251884 magnetization -0.0132282
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.043288 electrons x Angstroem
Tr[quadrupol] -14319.417610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 1.400502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63708E-02 rms(broyden)= 0.63707E-02
rms(prec ) = 0.83438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
23.7432 11.7791 2.7653 2.7653 2.0605 2.0605 1.8855 1.4945 1.4945 1.2900
0.8226 0.8226 0.8151 0.8151 0.7029 0.7029 0.7053 0.5386 0.5386 0.5384
0.5384 0.4889 0.4037 0.1277 0.3650 0.3482 0.3319 0.3183 0.3080 0.3000
0.1691 0.1674 0.1803 0.1922 0.2030 0.2053 0.2705 0.2676 0.2532 0.2475
0.2392 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05278488
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404170.88719228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73234329
PAW double counting = 61591.04945032 -59969.39338334
entropy T*S EENTRO = 0.00063151
eigenvalues EBANDS = -2581.22177056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38339807 eV
energy without entropy = -417.38402958 energy(sigma->0) = -417.38360858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8052
total energy-change (2. order) :-0.4490073E-02 (-0.4076604E-05)
number of electron 674.0000011 magnetization -0.0283254
augmentation part 200.2251974 magnetization -0.0156581
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.039913 electrons x Angstroem
Tr[quadrupol] -14319.423705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.172209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45724E-02 rms(broyden)= 0.45722E-02
rms(prec ) = 0.60586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
23.7384 11.9119 2.8638 2.8638 2.0496 2.0496 1.9159 1.6672 1.4934 1.4934
0.8412 0.8412 0.8836 0.8836 0.7012 0.7012 0.5429 0.5429 0.6695 0.6114
0.6114 0.5246 0.4333 0.1381 0.3780 0.3482 0.3482 0.3354 0.1691 0.1674
0.1803 0.1921 0.2029 0.2049 0.3093 0.3093 0.2986 0.2698 0.2670 0.2533
0.2474 0.2393 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82450044
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404171.41642811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73025567
PAW double counting = 61590.98908475 -59969.32874703
entropy T*S EENTRO = 0.00065968
eigenvalues EBANDS = -2580.47095166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38788815 eV
energy without entropy = -417.38854783 energy(sigma->0) = -417.38810804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7690
total energy-change (2. order) :-0.2217455E-02 (-0.2968195E-05)
number of electron 674.0000011 magnetization -0.0201148
augmentation part 200.2253757 magnetization -0.0101252
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.036947 electrons x Angstroem
Tr[quadrupol] -14319.433234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 0.974875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31015E-02 rms(broyden)= 0.31013E-02
rms(prec ) = 0.37147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
23.7270 11.9898 3.1413 2.7857 2.0369 2.0369 2.0287 1.7498 1.5068 1.5068
1.0889 0.8422 0.8422 0.7353 0.7353 0.7093 0.7093 0.6568 0.6568 0.5413
0.5413 0.5329 0.4289 0.4203 0.1386 0.3676 0.3676 0.1691 0.1674 0.1803
0.1921 0.2028 0.2049 0.3357 0.3232 0.3138 0.2980 0.2912 0.2680 0.2670
0.2531 0.2474 0.2395 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62717299
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404172.07627507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73051501
PAW double counting = 61590.87752927 -59969.21653575
entropy T*S EENTRO = 0.00066596
eigenvalues EBANDS = -2579.61691611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39010560 eV
energy without entropy = -417.39077156 energy(sigma->0) = -417.39032759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7497
total energy-change (2. order) :-0.9875214E-03 (-0.2532146E-05)
number of electron 674.0000011 magnetization -0.0049984
augmentation part 200.2253759 magnetization 0.0018148
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.034554 electrons x Angstroem
Tr[quadrupol] -14319.442251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 0.808633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20273E-02 rms(broyden)= 0.20270E-02
rms(prec ) = 0.21387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
15.5573 12.1089 3.0104 2.3844 1.6594 1.6594 2.0066 1.4842 1.4842 1.1687
0.8226 0.8226 0.9219 0.6515 0.6515 0.5029 0.5029 0.5595 0.5595 0.5554
0.4057 0.1449 0.3809 0.3652 0.3652 0.1692 0.1674 0.1798 0.1920 0.2033
0.3182 0.3122 0.3016 0.2335 0.2716 0.2688 0.2422 0.2594 0.2543 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46093534
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404172.72387050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73206879
PAW double counting = 61590.77736677 -59969.11700977
entropy T*S EENTRO = 0.00067930
eigenvalues EBANDS = -2578.80500116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39109312 eV
energy without entropy = -417.39177242 energy(sigma->0) = -417.39131956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6752
total energy-change (2. order) :-0.1108888E-03 (-0.1219819E-05)
number of electron 674.0000011 magnetization -0.0010254
augmentation part 200.2251414 magnetization 0.0023218
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.031847 electrons x Angstroem
Tr[quadrupol] -14319.506294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 1.885542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12296E-02 rms(broyden)= 0.12292E-02
rms(prec ) = 0.14130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
15.7287 12.1517 3.4354 2.3869 1.6650 1.6650 1.9809 1.4598 1.4598 1.2926
1.0171 0.8201 0.8201 0.7297 0.7297 0.5675 0.5675 0.5076 0.5076 0.5501
0.4740 0.1427 0.4073 0.3759 0.3544 0.3544 0.1691 0.1674 0.1797 0.1918
0.2029 0.3164 0.3041 0.3041 0.2334 0.2702 0.2683 0.2552 0.2421 0.2479
0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53785027
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.20412520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73495700
PAW double counting = 61590.76733430 -59969.10271320
entropy T*S EENTRO = 0.00068227
eigenvalues EBANDS = -2579.40892756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39120401 eV
energy without entropy = -417.39188628 energy(sigma->0) = -417.39143144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6615
total energy-change (2. order) :-0.2854878E-03 (-0.7327400E-06)
number of electron 674.0000011 magnetization -0.0095232
augmentation part 200.2249473 magnetization -0.0071155
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.029073 electrons x Angstroem
Tr[quadrupol] -14319.536675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.241712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13289E-02 rms(broyden)= 0.13285E-02
rms(prec ) = 0.18779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
16.5510 12.0216 3.8030 2.3738 2.1486 1.6100 1.6100 1.6514 1.6514 1.1871
1.1871 0.8278 0.8278 0.8582 0.7535 0.5720 0.5720 0.5023 0.5023 0.5509
0.5509 0.1335 0.3869 0.3869 0.3886 0.3739 0.1690 0.1674 0.1800 0.1918
0.2025 0.3301 0.3107 0.3043 0.2976 0.2317 0.2701 0.2675 0.2553 0.2480
0.2435 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89402517
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.53362575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73594118
PAW double counting = 61590.68756719 -59969.02367127
entropy T*S EENTRO = 0.00067708
eigenvalues EBANDS = -2579.43614120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39148950 eV
energy without entropy = -417.39216658 energy(sigma->0) = -417.39171520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5914
total energy-change (2. order) :-0.3520889E-03 (-0.4178797E-06)
number of electron 674.0000011 magnetization -0.0071132
augmentation part 200.2249808 magnetization -0.0033281
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.028499 electrons x Angstroem
Tr[quadrupol] -14319.547198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.367564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96828E-03 rms(broyden)= 0.96772E-03
rms(prec ) = 0.10409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
16.5789 12.0369 4.1788 2.3703 2.1768 1.6254 1.6254 1.5771 1.5771 1.4080
1.4080 0.9409 0.8292 0.8292 0.7541 0.5802 0.5802 0.5095 0.5095 0.5894
0.5528 0.0901 0.4658 0.3936 0.3724 0.3724 0.3724 0.1690 0.1674 0.1801
0.1918 0.2027 0.3291 0.3067 0.3067 0.2960 0.2304 0.2703 0.2671 0.2547
0.2480 0.2421 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01987774
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.66565570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73598424
PAW double counting = 61590.54891312 -59968.88518731
entropy T*S EENTRO = 0.00068832
eigenvalues EBANDS = -2579.43020011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39184159 eV
energy without entropy = -417.39252991 energy(sigma->0) = -417.39207103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5903
total energy-change (2. order) :-0.2006414E-03 (-0.4234851E-06)
number of electron 674.0000011 magnetization -0.0090574
augmentation part 200.2248945 magnetization -0.0058297
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.028427 electrons x Angstroem
Tr[quadrupol] -14319.547823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.361569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14761E-02 rms(broyden)= 0.14757E-02
rms(prec ) = 0.20603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
17.9109 12.0128 4.1818 2.4724 1.6321 1.6321 2.1355 1.5741 1.5741 1.5505
1.5505 0.8316 0.8316 0.9366 0.7989 0.6131 0.6131 0.5082 0.5082 0.6030
0.5613 0.0486 0.4967 0.4040 0.4040 0.3811 0.3811 0.1674 0.1690 0.1800
0.1918 0.2027 0.2140 0.3293 0.3246 0.3037 0.3022 0.2726 0.2726 0.2681
0.2562 0.2480 0.2406 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01388260
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.78610644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73625419
PAW double counting = 61590.48989544 -59968.82650184
entropy T*S EENTRO = 0.00068892
eigenvalues EBANDS = -2579.30389319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39204223 eV
energy without entropy = -417.39273115 energy(sigma->0) = -417.39227187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3994
total energy-change (2. order) :-0.1346452E-03 (-0.1009653E-06)
number of electron 674.0000011 magnetization -0.0086975
augmentation part 200.2248246 magnetization -0.0050875
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.028425 electrons x Angstroem
Tr[quadrupol] -14319.545567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.361400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12182E-02 rms(broyden)= 0.12178E-02
rms(prec ) = 0.16635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
12.4024 11.0863 3.3268 2.2880 2.2880 1.4185 1.4185 1.7124 1.2081 1.1347
1.1347 0.7795 0.7795 0.8438 0.7956 0.5433 0.5433 0.0489 0.5874 0.5874
0.5271 0.5271 0.3816 0.3816 0.3782 0.1674 0.1690 0.1797 0.1926 0.3379
0.2095 0.3232 0.3046 0.2949 0.2359 0.2695 0.2662 0.2578 0.2418 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01371386
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.81103522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73624654
PAW double counting = 61590.38617233 -59968.72258657
entropy T*S EENTRO = 0.00068780
eigenvalues EBANDS = -2579.27911371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39217688 eV
energy without entropy = -417.39286468 energy(sigma->0) = -417.39240614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2938
total energy-change (2. order) :-0.9098716E-04 (-0.2069642E-07)
number of electron 674.0000011 magnetization -0.0085885
augmentation part 200.2248546 magnetization -0.0052912
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.028317 electrons x Angstroem
Tr[quadrupol] -14319.545610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 2.436900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64459E-03 rms(broyden)= 0.64380E-03
rms(prec ) = 0.66901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
12.6407 10.8403 3.6784 2.3734 2.3734 1.3860 1.3860 1.7630 1.4372 1.1257
1.1257 0.8872 0.7675 0.7675 0.8028 0.5435 0.5435 0.0373 0.5803 0.5803
0.5255 0.5482 0.3881 0.3756 0.3756 0.3578 0.1674 0.1690 0.1797 0.1923
0.2080 0.3369 0.3222 0.3041 0.2935 0.2355 0.2696 0.2666 0.2570 0.2479
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.08921377
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.73895279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73593833
PAW double counting = 61590.40157891 -59968.73804021
entropy T*S EENTRO = 0.00068132
eigenvalues EBANDS = -2579.42642529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39226786 eV
energy without entropy = -417.39294919 energy(sigma->0) = -417.39249497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3909
total energy-change (2. order) :-0.1409067E-03 (-0.8474723E-07)
number of electron 674.0000011 magnetization -0.0048021
augmentation part 200.2248688 magnetization -0.0017585
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.028252 electrons x Angstroem
Tr[quadrupol] -14319.538986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 2.346992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59585E-03 rms(broyden)= 0.59506E-03
rms(prec ) = 0.63500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
12.6519 10.8712 3.8283 2.6173 2.6173 1.3677 1.3677 1.7818 1.6634 1.1360
1.1360 0.8892 0.7655 0.7655 0.8060 0.5556 0.5556 0.6670 0.0367 0.5714
0.5714 0.5231 0.4360 0.4360 0.3845 0.3778 0.3369 0.3253 0.1674 0.1691
0.1795 0.1924 0.3032 0.2985 0.2077 0.2193 0.2704 0.2665 0.2559 0.2410
0.2468 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99930665
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.77804455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73595673
PAW double counting = 61590.34909596 -59968.68563733
entropy T*S EENTRO = 0.00068414
eigenvalues EBANDS = -2579.29750848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39240877 eV
energy without entropy = -417.39309292 energy(sigma->0) = -417.39263682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.1592313E-03 (-0.8723345E-07)
number of electron 674.0000011 magnetization -0.0019250
augmentation part 200.2247854 magnetization 0.0001341
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.028344 electrons x Angstroem
Tr[quadrupol] -14319.530744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.270092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38620E-03 rms(broyden)= 0.38497E-03
rms(prec ) = 0.39721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
12.6670 10.8831 4.2665 2.6678 2.6678 1.3710 1.3710 1.8331 1.7311 1.1568
1.1568 0.8979 0.7714 0.7714 0.8085 0.8085 0.5490 0.5490 0.0381 0.5807
0.5807 0.5272 0.5272 0.4037 0.4037 0.3840 0.3525 0.3377 0.1674 0.1691
0.1793 0.1928 0.2039 0.2077 0.3199 0.3044 0.2971 0.2703 0.2665 0.2560
0.2405 0.2441 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.92240618
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.79062582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73596709
PAW double counting = 61590.36554625 -59968.70228020
entropy T*S EENTRO = 0.00068109
eigenvalues EBANDS = -2579.20800070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39256800 eV
energy without entropy = -417.39324909 energy(sigma->0) = -417.39279503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3652
total energy-change (2. order) :-0.1440946E-03 (-0.6067930E-07)
number of electron 674.0000011 magnetization -0.0024527
augmentation part 200.2247090 magnetization -0.0012367
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.028462 electrons x Angstroem
Tr[quadrupol] -14319.518839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.109745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22571E-03 rms(broyden)= 0.22361E-03
rms(prec ) = 0.23362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
12.5249 10.7487 4.5999 2.9373 2.5715 2.0650 1.7749 1.4030 1.4030 1.1884
1.1884 1.0327 0.8972 0.7545 0.7545 0.7910 0.6867 0.5323 0.5323 0.0395
0.6014 0.5638 0.5638 0.5192 0.3961 0.3961 0.3835 0.1674 0.1691 0.1798
0.1925 0.1925 0.2073 0.3379 0.3273 0.3071 0.3004 0.2927 0.2702 0.2667
0.2547 0.2402 0.2434 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.76205946
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.81680324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73604062
PAW double counting = 61590.36984238 -59968.70669631
entropy T*S EENTRO = 0.00068168
eigenvalues EBANDS = -2579.02157479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39271210 eV
energy without entropy = -417.39339377 energy(sigma->0) = -417.39293932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) :-0.1342057E-03 (-0.3739768E-07)
number of electron 674.0000011 magnetization -0.0030065
augmentation part 200.2246981 magnetization -0.0018926
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.028614 electrons x Angstroem
Tr[quadrupol] -14319.506867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.950254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21614E-03 rms(broyden)= 0.21395E-03
rms(prec ) = 0.22046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
12.1024 4.4074 4.4074 2.4390 2.4390 1.6772 1.0637 1.0637 1.3734 1.3734
0.9503 0.9503 0.7691 0.7691 0.5677 0.5677 0.6740 0.6740 0.6335 0.0316
0.5403 0.5097 0.4298 0.3985 0.3790 0.1674 0.1692 0.1898 0.1966 0.2082
0.3326 0.3232 0.3040 0.2285 0.2831 0.2723 0.2674 0.2560 0.2482 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60256735
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.80676421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73589985
PAW double counting = 61590.35167206 -59968.68854626
entropy T*S EENTRO = 0.00068144
eigenvalues EBANDS = -2578.87209464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39284630 eV
energy without entropy = -417.39352774 energy(sigma->0) = -417.39307345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2993
total energy-change (2. order) :-0.7785905E-04 (-0.2934463E-07)
number of electron 674.0000011 magnetization -0.0033167
augmentation part 200.2247118 magnetization -0.0022670
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.028696 electrons x Angstroem
Tr[quadrupol] -14319.496087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.784566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23283E-03 rms(broyden)= 0.23080E-03
rms(prec ) = 0.24079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
12.0967 4.7743 4.7743 2.4759 2.4759 1.6843 1.3910 1.3910 1.0600 1.0600
0.9755 0.9755 0.8072 0.8072 0.5653 0.5653 0.7230 0.6691 0.6691 0.0302
0.5813 0.5162 0.5091 0.4155 0.3933 0.3584 0.1692 0.1674 0.1894 0.1964
0.2040 0.3298 0.3211 0.3031 0.2285 0.2434 0.2482 0.2581 0.2730 0.2682
0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43687951
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.80666538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73581124
PAW double counting = 61590.34994895 -59968.68691517
entropy T*S EENTRO = 0.00068180
eigenvalues EBANDS = -2578.70640321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39292416 eV
energy without entropy = -417.39360596 energy(sigma->0) = -417.39315143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3356
total energy-change (2. order) :-0.7344133E-04 (-0.4892641E-07)
number of electron 674.0000011 magnetization -0.0013099
augmentation part 200.2247197 magnetization -0.0002598
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.028758 electrons x Angstroem
Tr[quadrupol] -14319.489544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.702665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22294E-03 rms(broyden)= 0.22082E-03
rms(prec ) = 0.22465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
12.1431 5.3788 5.3788 2.8483 2.2720 1.9258 1.0904 1.0904 1.5120 1.3224
1.3224 0.9020 0.9020 0.8517 0.5663 0.5663 0.7308 0.6702 0.6535 0.6535
0.0301 0.5430 0.5103 0.4538 0.3861 0.3861 0.3451 0.1675 0.1693 0.1859
0.1959 0.1979 0.3211 0.2266 0.3089 0.2953 0.2434 0.2480 0.2557 0.2724
0.2641 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.35497863
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.79719053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73571821
PAW double counting = 61590.35455375 -59968.69152818
entropy T*S EENTRO = 0.00068111
eigenvalues EBANDS = -2578.63394870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39299760 eV
energy without entropy = -417.39367871 energy(sigma->0) = -417.39322464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) :-0.6223696E-04 (-0.6214151E-07)
number of electron 674.0000011 magnetization -0.0011366
augmentation part 200.2247175 magnetization -0.0006609
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.028966 electrons x Angstroem
Tr[quadrupol] -14319.443292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 0.850719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13850E-03 rms(broyden)= 0.13505E-03
rms(prec ) = 0.16753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
12.1860 5.5425 5.5425 3.0631 2.2843 1.9373 1.1169 1.1169 1.5401 1.3305
1.3305 0.9034 0.9034 0.8128 0.8128 0.0276 0.5905 0.5905 0.6921 0.6292
0.5794 0.5794 0.5757 0.4874 0.4099 0.3941 0.1676 0.1693 0.1818 0.1935
0.1961 0.3639 0.3406 0.2242 0.3219 0.3059 0.2878 0.2429 0.2480 0.2539
0.2632 0.2714 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50303202
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.79732665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73569277
PAW double counting = 61590.38851474 -59968.72567440
entropy T*S EENTRO = 0.00068175
eigenvalues EBANDS = -2577.78171818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39305984 eV
energy without entropy = -417.39374159 energy(sigma->0) = -417.39328709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2893
total energy-change (2. order) :-0.2208281E-04 (-0.2489937E-07)
number of electron 674.0000011 magnetization -0.0012537
augmentation part 200.2247110 magnetization -0.0008703
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.028937 electrons x Angstroem
Tr[quadrupol] -14319.425053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.504503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77218E-04 rms(broyden)= 0.70859E-04
rms(prec ) = 0.73411E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
12.2358 5.8160 5.8160 3.1029 2.3731 2.0185 1.1177 1.1177 1.4820 1.3003
1.3003 1.0142 0.8868 0.8868 0.8661 0.7188 0.5845 0.5845 0.6113 0.6113
0.6359 0.0362 0.5401 0.5401 0.4772 0.4009 0.4009 0.3673 0.3444 0.1676
0.1694 0.1840 0.1964 0.1910 0.3207 0.2219 0.3061 0.2875 0.2711 0.2680
0.2647 0.2544 0.2480 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15681633
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.79239760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73566871
PAW double counting = 61590.39226503 -59968.72939538
entropy T*S EENTRO = 0.00068062
eigenvalues EBANDS = -2577.44045774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39308192 eV
energy without entropy = -417.39376254 energy(sigma->0) = -417.39330880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1115682E-04 (-0.1615500E-07)
number of electron 674.0000011 magnetization -0.0001126
augmentation part 200.2247059 magnetization 0.0002619
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.028853 electrons x Angstroem
Tr[quadrupol] -14319.420402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.416963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91904E-04 rms(broyden)= 0.86630E-04
rms(prec ) = 0.10784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
12.0196 6.8086 5.5224 3.0994 2.3830 1.9570 1.5115 1.5115 1.2822 0.9333
0.9333 0.0374 0.7489 0.7489 0.7559 0.6590 0.6590 0.5473 0.5473 0.6145
0.5810 0.4729 0.4118 0.1674 0.1692 0.1869 0.3494 0.3494 0.3460 0.2019
0.3067 0.3083 0.2398 0.2377 0.2474 0.2856 0.2672 0.2672 0.2654 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06927648
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.79301230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73567584
PAW double counting = 61590.38961822 -59968.72668276
entropy T*S EENTRO = 0.00068063
eigenvalues EBANDS = -2577.35238729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39309308 eV
energy without entropy = -417.39377371 energy(sigma->0) = -417.39331996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2969
total energy-change (2. order) :-0.1090212E-04 (-0.2521083E-07)
number of electron 674.0000011 magnetization -0.0002650
augmentation part 200.2246858 magnetization -0.0002124
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.028710 electrons x Angstroem
Tr[quadrupol] -14319.420022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.414891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95579E-04 rms(broyden)= 0.90520E-04
rms(prec ) = 0.13259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
12.0189 6.8417 5.7920 3.1019 2.4127 2.0006 1.7544 1.4947 1.2608 0.9624
0.9292 0.7468 0.7468 0.7784 0.7784 0.0368 0.7206 0.5334 0.5334 0.6471
0.5980 0.5003 0.4543 0.1674 0.1693 0.3881 0.1844 0.3550 0.3411 0.3411
0.1993 0.3122 0.3001 0.2357 0.2398 0.2472 0.2776 0.2776 0.2635 0.2635
0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06720418
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.80264314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73574406
PAW double counting = 61590.39560021 -59968.73258467
entropy T*S EENTRO = 0.00067988
eigenvalues EBANDS = -2577.34084262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39310398 eV
energy without entropy = -417.39378387 energy(sigma->0) = -417.39333061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2324
total energy-change (2. order) :-0.2568653E-05 (-0.7479051E-08)
number of electron 674.0000011 magnetization -0.0002650
augmentation part 200.2246858 magnetization -0.0002124
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.028695 electrons x Angstroem
Tr[quadrupol] -14319.419980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.414670 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06698392
Ewald energy TEWEN = 354301.33310479
-Hartree energ DENC = -404173.80370170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73575029
PAW double counting = 61590.39290907 -59968.72984848
entropy T*S EENTRO = 0.00068029
eigenvalues EBANDS = -2577.33961804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39310655 eV
energy without entropy = -417.39378684 energy(sigma->0) = -417.39333331
--------------------------------------------------------------------------------------------------------
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 -73.9274 2 -73.9188 3 -73.9253 4 -73.9405 5 -73.9248
6 -73.9288 7 -73.9268 8 -73.9243 9 -73.9475 10 -73.9187
11 -73.9304 12 -73.9195 13 -73.9390 14 -73.9350 15 -73.9333
16 -73.9194 17 -74.4437 18 -74.4550 19 -74.4304 20 -74.4404
21 -74.4430 22 -74.4494 23 -74.4356 24 -74.4553 25 -74.4370
26 -74.4397 27 -74.4499 28 -74.4446 29 -74.4545 30 -74.4540
31 -74.4551 32 -74.4434 33 -74.4578 34 -74.4423 35 -74.4658
36 -74.4473 37 -74.4474 38 -74.4333 39 -74.4458 40 -74.4522
41 -74.4341 42 -74.4363 43 -74.4434 44 -74.4347 45 -74.4285
46 -74.4436 47 -74.4762 48 -74.4372 49 -73.9341 50 -73.9344
51 -73.9773 52 -73.9453 53 -74.0642 54 -73.8943 55 -73.9487
56 -73.9382 57 -73.9456 58 -73.9309 59 -73.9306 60 -73.9244
61 -73.9361 62 -73.9719 63 -73.8985 64 -73.9353 65 -40.0972
66 -39.5306 67 -39.5324 68 -40.2999 69 -76.5005 70 -76.5862
71 -76.7000 72 -75.7823 73 -94.8878
E-fermi : -0.2806 XC(G=0): -5.1301 alpha+bet : -5.3832
Fermi energy: -0.2806347558
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2914 1.00000
2 -21.0611 1.00000
3 -20.6466 1.00000
4 -20.3805 1.00000
5 -12.3184 1.00000
6 -9.8744 1.00000
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321 -0.4085 1.00090
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327 -0.2452 0.03740
328 -0.2428 0.02201
329 -0.2397 0.00547
330 -0.2345 -0.01512
331 -0.2316 -0.02299
332 -0.2254 -0.03281
333 -0.2242 -0.03382
334 -0.2198 -0.03545
335 -0.2088 -0.03033
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337 -0.1755 -0.00567
338 -0.1697 -0.00371
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349 0.0243 -0.00000
350 0.0263 -0.00000
351 0.0330 -0.00000
352 0.0373 -0.00000
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354 0.3010 -0.00000
355 0.3051 -0.00000
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376 2.1287 0.00000
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378 2.2303 0.00000
379 2.3062 0.00000
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383 2.3335 0.00000
384 2.3879 0.00000
385 2.4503 0.00000
386 2.4594 0.00000
387 2.4799 0.00000
388 2.7908 0.00000
389 2.7995 0.00000
390 2.8128 0.00000
391 3.2662 0.00000
392 3.4032 0.00000
393 3.4239 0.00000
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395 3.4698 0.00000
396 3.5051 0.00000
397 3.7032 0.00000
398 4.2409 0.00000
399 4.3897 0.00000
400 4.4260 0.00000
401 4.4329 0.00000
402 4.4672 0.00000
403 4.5288 0.00000
404 4.8291 0.00000
405 5.0677 0.00000
406 5.2001 0.00000
407 5.2444 0.00000
408 5.2601 0.00000
409 5.3056 0.00000
410 5.3303 0.00000
411 5.3366 0.00000
412 5.3842 0.00000
413 5.5849 0.00000
414 5.6998 0.00000
415 5.7309 0.00000
416 5.7652 0.00000
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420 5.9038 0.00000
421 6.0748 0.00000
422 6.1827 0.00000
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425 6.3563 0.00000
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427 6.4016 0.00000
428 6.4168 0.00000
429 6.5084 0.00000
430 6.5759 0.00000
431 6.7573 0.00000
432 6.7945 0.00000
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435 6.8958 0.00000
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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) -37.72682
E6 (eV) : -19.9503
E8 (eV) : -17.7765
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 389732.86731389365.38773************ -256.69648 -218.67269 -15.63369
Hartree400006.52096399695.77882************ -188.53557 -185.58640 16.34520
E(xc) -2991.19135 -2991.25154 -3009.22390 -0.26585 -0.16276 -0.13385
Local ************************808178.17376 430.40273 407.39556 -4.93314
n-local 306.76479 300.58829 240.41520 1.33092 2.91836 1.90096
augment 3336.94000 3339.17698 3449.19636 0.21536 -1.76055 -0.74845
Kinetic 9878.41436 9869.88114 10133.97443 13.14306 -2.68118 3.76447
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70514 -39.63195 -26.80671 0.02305 0.01910 -0.01456
-------------------------------------------------------------------------------------
Total -66.88467 -66.73856 -6.31738 -0.38278 1.46943 0.54695
in kB -34.65007 -34.57438 -3.27276 -0.19830 0.76125 0.28335
external pressure = -24.17 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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5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.234E+01 0.840E+00 0.288E+04 -.232E+01 -.843E+00 -.288E+04 -.214E-01 0.898E-02 -.104E+01 -.128E-04 -.204E-03 -.550E-03
-.708E+00 -.156E+01 0.286E+04 0.714E+00 0.157E+01 -.286E+04 -.249E-02 -.133E-01 -.102E+01 -.134E-03 0.211E-03 -.479E-03
-.911E+00 -.204E+01 0.288E+04 0.867E+00 0.204E+01 -.288E+04 0.459E-01 -.104E-02 -.104E+01 -.163E-03 0.240E-03 -.590E-03
-.243E+01 -.400E+00 0.287E+04 0.239E+01 0.396E+00 -.287E+04 0.395E-01 0.374E-02 -.986E+00 -.667E-04 0.137E-03 -.430E-03
0.328E-01 -.232E+01 0.288E+04 -.231E-01 0.234E+01 -.287E+04 -.109E-01 -.199E-01 -.101E+01 0.780E-04 0.159E-03 -.600E-03
-.214E+01 0.132E+01 0.287E+04 0.214E+01 -.130E+01 -.287E+04 0.689E-02 -.137E-01 -.107E+01 -.215E-04 -.107E-03 -.356E-03
-.126E+01 0.398E+00 0.287E+04 0.128E+01 -.373E+00 -.287E+04 -.190E-01 -.226E-01 -.106E+01 0.210E-03 -.185E-03 -.476E-03
-.156E+01 0.480E+00 0.287E+04 0.154E+01 -.485E+00 -.287E+04 0.151E-01 0.789E-02 -.995E+00 0.143E-03 -.272E-03 -.482E-03
0.537E-01 -.363E+00 0.288E+04 -.658E-01 0.381E+00 -.288E+04 0.121E-01 -.171E-01 -.106E+01 0.679E-05 -.153E-03 -.655E-03
0.301E+00 -.180E+01 0.107E+04 -.312E+00 0.182E+01 -.107E+04 0.112E-01 -.295E-01 -.354E+00 -.215E-03 0.324E-03 -.176E-02
-.123E+01 0.378E+00 0.107E+04 0.123E+01 -.349E+00 -.107E+04 -.260E-02 -.308E-01 -.435E+00 -.298E-03 -.183E-04 -.171E-02
-.203E+01 -.207E+01 0.107E+04 0.203E+01 0.212E+01 -.107E+04 -.797E-04 -.514E-01 -.346E+00 0.832E-04 0.585E-04 -.172E-02
0.303E+01 0.369E-01 0.108E+04 -.303E+01 0.512E-02 -.108E+04 0.145E-01 -.378E-01 -.290E+00 -.226E-03 0.212E-04 -.182E-02
-.317E+00 0.167E+01 0.106E+04 0.307E+00 -.168E+01 -.106E+04 0.588E-02 0.311E-02 -.369E+00 0.151E-03 -.627E-04 -.167E-02
0.207E+01 0.342E+01 0.108E+04 -.206E+01 -.344E+01 -.108E+04 -.985E-02 0.205E-01 -.324E+00 0.149E-03 -.363E-03 -.172E-02
0.102E+01 -.725E+00 0.107E+04 -.994E+00 0.732E+00 -.107E+04 -.342E-01 -.157E-01 -.345E+00 0.126E-03 -.929E-04 -.176E-02
0.194E+01 0.245E+01 0.107E+04 -.189E+01 -.247E+01 -.107E+04 -.469E-01 0.161E-01 -.407E+00 -.267E-03 -.153E-03 -.175E-02
-.306E+01 0.373E+00 0.107E+04 0.304E+01 -.311E+00 -.107E+04 0.956E-02 -.590E-01 -.415E+00 0.236E-03 -.158E-03 -.165E-02
-.529E+00 -.533E+01 0.107E+04 0.540E+00 0.536E+01 -.106E+04 -.130E-01 -.350E-01 -.335E+00 0.266E-03 0.110E-03 -.183E-02
0.111E+01 0.302E+00 0.108E+04 -.110E+01 -.300E+00 -.108E+04 -.589E-02 0.969E-02 -.307E+00 0.286E-03 -.132E-03 -.176E-02
0.217E+01 -.498E+01 0.106E+04 -.216E+01 0.499E+01 -.106E+04 -.841E-02 -.237E-01 -.353E+00 -.133E-03 0.362E-03 -.184E-02
-.230E+01 0.353E+01 0.106E+04 0.232E+01 -.353E+01 -.106E+04 -.219E-01 -.786E-03 -.394E+00 -.171E-03 -.642E-04 -.160E-02
-.653E+00 0.492E+00 0.106E+04 0.637E+00 -.512E+00 -.106E+04 0.171E-01 0.189E-01 -.424E+00 -.129E-03 0.228E-03 -.165E-02
-.143E+01 0.462E+01 0.107E+04 0.139E+01 -.462E+01 -.107E+04 0.396E-01 -.733E-03 -.419E+00 0.287E-03 -.275E-03 -.158E-02
0.262E+00 -.202E+01 0.105E+04 -.245E+00 0.190E+01 -.105E+04 -.164E-01 0.111E+00 -.525E+00 -.149E-03 0.220E-03 -.178E-02
0.882E+01 0.160E+02 -.734E+03 -.877E+01 -.160E+02 0.734E+03 -.450E-01 0.294E-01 0.351E+00 0.381E-03 -.462E-03 -.174E-02
0.145E+02 -.439E+01 -.730E+03 -.145E+02 0.439E+01 0.729E+03 0.964E-02 -.686E-02 0.381E+00 -.307E-04 0.391E-04 -.182E-02
0.824E+01 0.904E+01 -.750E+03 -.833E+01 -.903E+01 0.750E+03 0.116E+00 -.149E-02 0.464E+00 -.970E-04 -.303E-03 -.178E-02
0.180E+01 -.323E+01 -.759E+03 -.183E+01 0.319E+01 0.758E+03 0.261E-01 0.346E-01 0.423E+00 -.358E-03 0.163E-03 -.183E-02
0.346E+01 0.136E+02 -.774E+03 -.342E+01 -.136E+02 0.774E+03 -.407E-01 -.127E-01 0.363E+00 0.109E-03 0.164E-04 -.173E-02
-.435E+01 -.615E+01 -.776E+03 0.433E+01 0.613E+01 0.776E+03 0.170E-01 0.158E-01 0.389E+00 0.828E-07 0.236E-03 -.179E-02
0.273E+01 0.549E+01 -.775E+03 -.274E+01 -.551E+01 0.775E+03 -.665E-02 0.282E-02 0.389E+00 0.270E-03 -.201E-03 -.173E-02
0.694E+01 -.527E+01 -.770E+03 -.693E+01 0.534E+01 0.770E+03 -.244E-01 -.845E-01 0.375E+00 -.298E-03 0.502E-03 -.181E-02
-.157E+02 -.676E+01 -.747E+03 0.157E+02 0.672E+01 0.747E+03 -.219E-01 0.369E-01 0.396E+00 -.170E-04 -.585E-04 -.188E-02
-.729E+01 0.138E+02 -.744E+03 0.741E+01 -.138E+02 0.743E+03 -.129E+00 -.107E-01 0.467E+00 0.852E-04 -.299E-03 -.181E-02
-.140E+01 -.685E+01 -.725E+03 0.133E+01 0.686E+01 0.724E+03 0.667E-01 -.190E-01 0.259E+00 0.403E-03 -.203E-03 -.185E-02
-.989E+01 0.539E+01 -.773E+03 0.984E+01 -.543E+01 0.773E+03 0.267E-01 0.539E-01 0.331E+00 -.377E-03 -.138E-03 -.186E-02
-.624E+01 -.163E+02 -.757E+03 0.625E+01 0.163E+02 0.756E+03 -.150E-01 -.736E-01 0.389E+00 0.319E-03 0.726E-04 -.185E-02
-.236E+01 -.150E+01 -.783E+03 0.231E+01 0.150E+01 0.782E+03 0.469E-01 -.164E-01 0.393E+00 -.614E-04 0.470E-04 -.182E-02
0.425E+01 -.198E+02 -.785E+03 -.423E+01 0.196E+02 0.785E+03 -.164E-01 0.224E+00 0.115E-01 -.195E-04 0.338E-03 -.186E-02
-.354E+01 0.618E+01 -.782E+03 0.358E+01 -.617E+01 0.781E+03 -.338E-01 -.118E-01 0.370E+00 -.320E-03 0.252E-03 -.181E-02
0.159E+02 0.585E+02 -.244E+04 -.155E+02 -.589E+02 0.244E+04 -.312E+00 0.383E+00 0.736E+00 0.260E-03 -.383E-03 -.672E-03
0.286E+02 0.558E+02 -.260E+04 -.286E+02 -.559E+02 0.260E+04 -.359E-01 0.117E+00 0.998E+00 0.263E-03 -.247E-03 -.711E-03
0.677E+02 0.535E+02 -.250E+04 -.682E+02 -.544E+02 0.249E+04 0.432E+00 0.838E+00 0.195E+01 0.122E-03 -.299E-03 -.540E-03
-.797E+01 0.674E+02 -.258E+04 0.800E+01 -.674E+02 0.258E+04 -.322E-01 0.872E-02 0.796E+00 -.113E-03 -.489E-04 -.799E-03
0.250E+02 -.799E+02 -.245E+04 -.246E+02 0.808E+02 0.245E+04 -.478E+00 -.824E+00 0.263E+01 0.115E-03 0.418E-04 -.426E-03
0.150E+02 -.251E+02 -.262E+04 -.151E+02 0.252E+02 0.262E+04 0.636E-01 -.133E+00 0.931E+00 -.267E-03 0.375E-03 -.619E-03
0.522E+02 -.213E+02 -.256E+04 -.527E+02 0.215E+02 0.256E+04 0.444E+00 -.213E+00 0.130E+01 -.230E-03 0.287E-03 -.550E-03
0.854E+01 0.719E+01 -.263E+04 -.857E+01 -.714E+01 0.263E+04 0.224E-01 -.558E-01 0.991E+00 -.830E-04 0.299E-03 -.748E-03
0.897E+01 0.117E+02 -.263E+04 -.902E+01 -.118E+02 0.263E+04 0.575E-01 0.108E+00 0.988E+00 0.977E-04 -.187E-03 -.614E-03
-.916E+01 0.122E+02 -.261E+04 0.901E+01 -.122E+02 0.261E+04 0.155E+00 0.993E-02 0.993E+00 -.237E-03 -.111E-03 -.574E-03
-.304E+02 0.176E+02 -.263E+04 0.304E+02 -.176E+02 0.262E+04 0.218E-01 0.520E-02 0.951E+00 -.249E-03 0.172E-04 -.679E-03
-.794E+02 0.246E+02 -.253E+04 0.794E+02 -.247E+02 0.253E+04 0.204E-02 0.801E-01 0.450E+00 -.142E-03 -.176E-03 -.726E-03
-.167E+02 -.303E+02 -.262E+04 0.167E+02 0.303E+02 0.262E+04 -.173E-01 -.158E-01 0.103E+01 0.224E-03 0.796E-04 -.718E-03
-.429E+02 -.763E+02 -.246E+04 0.431E+02 0.762E+02 0.246E+04 -.255E+00 0.941E-01 0.596E+00 0.242E-03 -.187E-04 -.658E-03
-.622E+01 -.582E+02 -.261E+04 0.632E+01 0.584E+02 0.261E+04 -.893E-01 -.196E+00 0.104E+01 0.127E-03 0.166E-03 -.582E-03
-.435E+02 -.282E+02 -.260E+04 0.435E+02 0.282E+02 0.260E+04 -.105E-01 -.433E-01 0.102E+01 -.126E-03 0.196E-03 -.665E-03
-.104E+02 0.282E+02 -.217E+03 0.998E+01 -.285E+02 0.210E+03 0.657E+00 -.241E+00 0.705E+01 -.467E-05 -.541E-05 0.518E-04
-.193E+02 0.485E+01 -.234E+03 0.196E+02 -.631E+01 0.230E+03 -.556E+00 0.150E+01 0.561E+01 0.752E-05 -.123E-04 0.577E-04
-.126E+02 0.423E+02 -.321E+03 0.172E+02 -.468E+02 0.325E+03 -.466E+01 0.460E+01 -.397E+01 0.230E-04 -.195E-04 0.712E-04
0.282E+02 -.845E+02 -.346E+03 -.292E+02 0.916E+02 0.351E+03 0.872E+00 -.702E+01 -.448E+01 0.851E-05 0.158E-05 0.634E-04
-.110E+03 -.242E+03 -.169E+04 0.114E+03 0.277E+03 0.169E+04 -.383E+01 -.348E+02 -.466E+01 0.203E-04 -.621E-04 0.341E-03
0.154E+03 -.222E+02 -.181E+04 -.175E+03 0.847E+01 0.178E+04 0.210E+02 0.139E+02 0.330E+02 0.563E-04 -.661E-04 0.421E-03
-.184E+03 0.254E+03 -.169E+04 0.205E+03 -.284E+03 0.171E+04 -.212E+02 0.301E+02 -.229E+02 -.497E-04 -.488E-05 0.265E-03
0.271E+03 0.866E+02 -.169E+04 -.317E+03 -.972E+02 0.170E+04 0.463E+02 0.105E+02 -.563E+01 0.467E-04 -.599E-04 0.339E-03
-.141E+03 -.718E+02 -.181E+04 0.142E+03 0.768E+02 0.183E+04 -.754E+00 -.494E+01 -.176E+02 -.180E-04 -.545E-04 0.294E-03
-----------------------------------------------------------------------------------------------
-.377E+02 -.136E+02 0.130E+02 0.455E-12 0.000E+00 0.909E-12 0.377E+02 0.136E+02 -.130E+02 0.744E-04 -.285E-03 -.728E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99800 6.36552 0.02260 0.005250 -0.001894 -0.002956
9.61541 8.76674 0.01828 0.004620 0.000326 0.007809
8.22965 6.36696 0.02854 0.001220 -0.004654 -0.009875
6.84207 8.76593 0.03674 -0.002147 0.002882 -0.005881
12.38171 3.96433 0.02271 0.003939 -0.005669 -0.012918
10.99983 1.56155 0.03333 0.001873 0.002090 -0.000628
9.61478 3.96489 0.02933 0.002942 -0.002716 -0.008498
2.68423 1.56270 0.01711 -0.004430 0.006236 -0.010601
15.15768 8.76629 0.04113 0.003243 0.000428 -0.003166
13.76904 6.36819 0.02055 0.001923 -0.002353 -0.002357
12.38344 8.76656 0.02562 0.003608 -0.000125 0.007672
5.45711 6.36694 0.02565 -0.001041 -0.002214 -0.012391
8.22830 1.56309 0.02994 0.000464 -0.000187 0.001068
6.84510 3.96379 0.02749 -0.001061 0.002155 -0.013106
5.45714 1.56226 0.02401 0.003041 0.002673 -0.004375
4.07001 3.96416 0.01506 -0.000135 0.000519 -0.016139
12.38329 7.16000 2.31903 0.000388 -0.006351 0.005657
10.99780 4.75479 2.32435 -0.009372 -0.001799 -0.001829
9.61423 7.16243 2.31939 -0.007461 -0.001432 0.006620
13.76665 4.75750 2.30327 0.016312 0.004217 0.012370
10.99925 9.55947 2.32508 -0.004120 -0.006895 0.008759
4.06778 2.35586 2.30895 -0.001037 -0.001220 -0.000815
8.23028 9.56100 2.31914 -0.007411 -0.009078 0.011682
12.38263 2.35045 2.32007 -0.002488 -0.003613 0.001338
8.22780 4.75862 2.32299 -0.010864 0.003003 0.004729
6.83866 7.15735 2.32835 -0.001118 -0.004291 0.017978
5.45366 4.75524 2.30929 0.000863 0.011122 0.024099
15.15754 7.15687 2.32685 0.005909 -0.012458 0.014332
9.61563 2.35142 2.32803 -0.000729 -0.001879 0.003263
13.76928 9.55773 2.33109 0.001125 -0.001256 0.004469
6.84281 2.35558 2.32327 -0.003503 -0.000526 -0.002888
16.54268 9.54657 2.34627 0.001077 -0.007326 0.005575
5.45490 3.14091 4.56413 0.010323 0.017289 -0.009018
4.06201 5.54452 4.55567 0.012578 -0.004519 0.005377
2.66603 3.14306 4.55801 0.021522 0.004909 -0.012387
12.37659 5.54575 4.56903 -0.001420 -0.006133 -0.027033
6.84435 0.75187 4.58919 -0.001755 -0.006771 -0.028829
10.99675 7.95122 4.58451 -0.001200 -0.007073 -0.027565
4.06622 0.75261 4.58107 -0.011604 -0.012039 -0.029743
13.76869 7.95744 4.58255 -0.005405 -0.015782 -0.014663
9.61400 5.54658 4.57828 -0.016144 -0.007622 -0.015922
8.23834 3.14556 4.58138 -0.018133 0.007111 -0.022813
6.83496 5.54608 4.57271 -0.007824 -0.007253 0.012102
10.99356 3.14095 4.59129 -0.021639 0.012908 -0.024310
8.22587 7.96064 4.57680 -0.005404 -0.026467 -0.007798
1.28985 0.74438 4.59085 0.001280 -0.017918 -0.023402
5.45428 7.93137 4.62058 -0.001906 -0.015889 -0.011293
9.61458 0.74326 4.59897 -0.003126 -0.001651 -0.026772
6.84713 3.91828 6.85409 0.004083 -0.001281 0.077682
5.44996 1.53348 6.88118 0.005755 -0.003222 -0.012043
4.04088 3.91016 6.81166 0.013026 -0.014284 0.039407
8.22540 1.53660 6.89706 -0.007604 0.001880 0.003442
5.44492 6.31799 6.89075 -0.006274 -0.011045 0.074619
15.14555 8.74304 6.90030 -0.007760 0.003549 -0.000190
13.74358 6.34496 6.83681 -0.006540 -0.011325 0.030926
12.37732 8.74620 6.88787 -0.008488 -0.004805 -0.007044
2.66968 1.53339 6.87951 0.002156 -0.013218 -0.008215
12.36786 3.93965 6.87642 -0.004493 -0.006724 -0.005644
10.99053 1.53986 6.89938 -0.009077 -0.005524 -0.013900
9.60912 3.94012 6.90493 -0.014966 -0.012287 0.021689
9.60840 8.74512 6.88371 -0.014494 -0.025991 -0.016135
8.23270 6.34809 6.84520 -0.020091 -0.047524 0.105736
6.83971 8.74504 6.89741 0.009267 -0.011470 -0.018841
10.99170 6.34524 6.88336 -0.011973 -0.016152 -0.027320
8.41667 3.37932 9.51398 0.245239 -0.544868 0.756667
8.11581 5.31123 8.88581 -0.199236 0.030172 1.087447
5.47818 4.89691 9.66066 0.004258 0.044188 0.134526
4.77444 6.28210 9.66852 -0.089228 0.146112 0.132552
8.02850 5.62515 9.87983 0.143755 0.375478 -0.244810
4.86037 5.47330 9.13534 0.046165 0.151178 -0.025911
8.53341 3.31254 10.51847 -0.105121 0.027325 -0.896063
6.32390 4.32150 11.15241 -0.322972 -0.049343 -0.107559
7.75879 4.61207 11.13454 0.403593 0.128366 -0.845946
-----------------------------------------------------------------------------------
total drift: -0.000327 -0.000147 -0.003049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1199285424 eV
energy without entropy= -455.1206088335 energy(sigma->0) = -455.12015531
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.374 0.213 7.203 7.791
17 0.365 0.272 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.197 7.835
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.272 7.198 7.835
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.197 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.196 7.836
32 0.365 0.272 7.197 7.835
33 0.366 0.274 7.197 7.838
34 0.366 0.274 7.199 7.839
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.197 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.836
42 0.366 0.272 7.199 7.837
43 0.366 0.273 7.197 7.836
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.190 7.829
48 0.365 0.273 7.198 7.836
49 0.376 0.218 7.215 7.809
50 0.375 0.215 7.203 7.793
51 0.373 0.215 7.211 7.799
52 0.376 0.216 7.201 7.794
53 0.355 0.220 7.193 7.767
54 0.374 0.212 7.208 7.794
55 0.376 0.214 7.209 7.799
56 0.376 0.215 7.202 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.207 7.799
61 0.375 0.214 7.202 7.792
62 0.380 0.223 7.211 7.814
63 0.373 0.211 7.207 7.791
64 0.375 0.214 7.203 7.792
65 1.119 0.591 0.325 2.035
66 1.073 0.596 0.292 1.961
67 1.137 0.664 0.340 2.140
68 1.179 0.627 0.354 2.161
69 0.150 0.633 0.000 0.783
70 0.147 0.640 0.000 0.787
71 0.151 0.631 0.000 0.782
72 0.153 0.629 0.000 0.782
73 0.520 0.670 0.101 1.291
--------------------------------------------------
tot 29.31 21.29 462.24 512.84
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): 6076.645
User time (sec): 4844.745
System time (sec): 1231.900
Elapsed time (sec): 6088.368
Maximum memory used (kb): 216776.
Average memory used (kb): N/A
Minor page faults: 384758
Major page faults: 9
Voluntary context switches: 2846