iterations/neb1_max2_image04_iter27_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 14:58:25
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 24 2.77 18 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 46 2.77 18 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 27 2.77 26 2.77 42 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 20 2.77 40 2.77 26 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 49 2.78 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 35 2.77 33 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 62 2.77 38 2.77 43 2.77
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 33 2.78
43 2.78 49 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.77 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 48 2.77 35 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.79 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 38 2.77 47 2.77 62 2.77
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 32 2.77 43 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 33 2.78 42 2.78 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.78 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.78 55 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 58 2.77 36 2.77 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.236- 58 2.76 59 2.76 52 2.77 64 2.77 49 2.77 62 2.79 44 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.19 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.560 0.383 0.336- 71 1.07 69 1.56 73 1.84 66 2.04
66 0.461 0.572 0.304- 69 1.07 65 2.04 62 2.19
67 0.247 0.509 0.329- 70 1.00 68 1.55
68 0.103 0.643 0.329- 70 0.99 67 1.55
69 0.422 0.521 0.326- 66 1.07 65 1.56
70 0.150 0.546 0.318- 68 0.99 67 1.00
71 0.598 0.339 0.369- 65 1.07
72 0.346 0.462 0.398-
73 0.468 0.478 0.388- 65 1.84
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660858970 0.663000090 0.000665720
0.411097740 0.913025350 0.000555030
0.410987120 0.663110300 0.000596780
0.160820900 0.913081440 0.000861180
0.910873920 0.412903410 0.000712670
0.911180850 0.162725830 0.001045420
0.661065310 0.412887730 0.000722620
0.160990120 0.163091330 0.000719080
0.910914360 0.913006600 0.001046040
0.910648020 0.663152600 0.000552020
0.660839700 0.912969450 0.000795010
0.160881390 0.663043690 0.000513190
0.661051810 0.162740930 0.000898610
0.411133480 0.412818770 0.000665710
0.411094930 0.162788850 0.000862040
0.160999620 0.412863220 0.000530060
0.744452660 0.745833800 0.079745180
0.744738620 0.495531350 0.079708570
0.494454690 0.746169260 0.079623610
0.994530970 0.495807710 0.079443370
0.494603850 0.995790240 0.079961470
0.244781170 0.245970350 0.079796250
0.244590960 0.996325260 0.079630130
0.995045230 0.245662900 0.079944940
0.494614890 0.495803960 0.079531250
0.244409820 0.745875200 0.079596420
0.244536440 0.495714550 0.079363510
0.994607650 0.745646450 0.079706590
0.744915160 0.245413520 0.079884210
0.744470570 0.995762450 0.080054210
0.494617540 0.245723510 0.079879440
0.994930050 0.995221820 0.080316100
0.328376150 0.328465210 0.157360880
0.077875800 0.578453830 0.156744340
0.077995040 0.328437040 0.157478790
0.827954610 0.578174230 0.157217000
0.578116210 0.078845540 0.157843680
0.578020950 0.828777740 0.157618080
0.327904530 0.078989660 0.157678040
0.827760950 0.829227130 0.157508430
0.578518310 0.578483320 0.157162320
0.578991910 0.328327620 0.157304000
0.328207390 0.578644150 0.156832930
0.828678760 0.327873750 0.157582510
0.327499460 0.829938110 0.157072140
0.078005740 0.078680000 0.157802020
0.078361740 0.828165110 0.157925060
0.828331850 0.078461840 0.157964460
0.412527280 0.410320990 0.235549680
0.411719360 0.161006140 0.236926640
0.160560680 0.410491570 0.235493950
0.661758270 0.161361990 0.237038710
0.161372220 0.661269720 0.235630500
0.910975800 0.911814100 0.237158100
0.909385940 0.662407560 0.235482970
0.661064400 0.912003130 0.236972240
0.161290730 0.161010300 0.236930740
0.910749630 0.411457950 0.236662840
0.911299550 0.161457630 0.237139720
0.662302500 0.411190130 0.236448030
0.411338640 0.912022870 0.236726850
0.411799570 0.663425050 0.235032070
0.161601220 0.911973100 0.236851490
0.661382010 0.661795530 0.236643670
0.560238230 0.382895720 0.335638940
0.461320350 0.571926670 0.303984920
0.247200550 0.509086830 0.329311380
0.102573660 0.643329950 0.329045770
0.421930070 0.521130530 0.325588570
0.150119800 0.546314370 0.317902270
0.597847960 0.339496280 0.368888840
0.345708020 0.461879270 0.397770180
0.467759780 0.477845890 0.387941240
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 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085897 0.66300009 0.00066572
0.41109774 0.91302535 0.00055503
0.41098712 0.66311030 0.00059678
0.16082090 0.91308144 0.00086118
0.91087392 0.41290341 0.00071267
0.91118085 0.16272583 0.00104542
0.66106531 0.41288773 0.00072262
0.16099012 0.16309133 0.00071908
0.91091436 0.91300660 0.00104604
0.91064802 0.66315260 0.00055202
0.66083970 0.91296945 0.00079501
0.16088139 0.66304369 0.00051319
0.66105181 0.16274093 0.00089861
0.41113348 0.41281877 0.00066571
0.41109493 0.16278885 0.00086204
0.16099962 0.41286322 0.00053006
0.74445266 0.74583380 0.07974518
0.74473862 0.49553135 0.07970857
0.49445469 0.74616926 0.07962361
0.99453097 0.49580771 0.07944337
0.49460385 0.99579024 0.07996147
0.24478117 0.24597035 0.07979625
0.24459096 0.99632526 0.07963013
0.99504523 0.24566290 0.07994494
0.49461489 0.49580396 0.07953125
0.24440982 0.74587520 0.07959642
0.24453644 0.49571455 0.07936351
0.99460765 0.74564645 0.07970659
0.74491516 0.24541352 0.07988421
0.74447057 0.99576245 0.08005421
0.49461754 0.24572351 0.07987944
0.99493005 0.99522182 0.08031610
0.32837615 0.32846521 0.15736088
0.07787580 0.57845383 0.15674434
0.07799504 0.32843704 0.15747879
0.82795461 0.57817423 0.15721700
0.57811621 0.07884554 0.15784368
0.57802095 0.82877774 0.15761808
0.32790453 0.07898966 0.15767804
0.82776095 0.82922713 0.15750843
0.57851831 0.57848332 0.15716232
0.57899191 0.32832762 0.15730400
0.32820739 0.57864415 0.15683293
0.82867876 0.32787375 0.15758251
0.32749946 0.82993811 0.15707214
0.07800574 0.07868000 0.15780202
0.07836174 0.82816511 0.15792506
0.82833185 0.07846184 0.15796446
0.41252728 0.41032099 0.23554968
0.41171936 0.16100614 0.23692664
0.16056068 0.41049157 0.23549395
0.66175827 0.16136199 0.23703871
0.16137222 0.66126972 0.23563050
0.91097580 0.91181410 0.23715810
0.90938594 0.66240756 0.23548297
0.66106440 0.91200313 0.23697224
0.16129073 0.16101030 0.23693074
0.91074963 0.41145795 0.23666284
0.91129955 0.16145763 0.23713972
0.66230250 0.41119013 0.23644803
0.41133864 0.91202287 0.23672685
0.41179957 0.66342505 0.23503207
0.16160122 0.91197310 0.23685149
0.66138201 0.66179553 0.23664367
0.56023823 0.38289572 0.33563894
0.46132035 0.57192667 0.30398492
0.24720055 0.50908683 0.32931138
0.10257366 0.64332995 0.32904577
0.42193007 0.52113053 0.32558857
0.15011980 0.54631437 0.31790227
0.59784796 0.33949628 0.36888884
0.34570802 0.46187927 0.39777018
0.46775978 0.47784589 0.38794124
position of ions in cartesian coordinates (Angst):
11.00218384 6.36581944 0.01934077
9.61910863 8.76644606 0.01612496
8.23249084 6.36687763 0.01733790
6.84462554 8.76698461 0.02501936
12.38767610 3.96450709 0.02070478
11.00423233 1.56241797 0.03037197
9.61798638 3.96435654 0.02099385
2.68896967 1.56592733 0.02089101
15.16042103 8.76626603 0.03038999
13.77241522 6.36728377 0.01603751
12.38766262 8.76590933 0.02309696
5.45922465 6.36623807 0.01490941
8.23116065 1.56256295 0.02610679
6.84663517 3.96369441 0.01934048
5.46017963 1.56302306 0.02504434
4.07367275 3.96412120 0.01539952
12.38816308 7.16115032 2.31678984
11.00379461 4.75786225 2.31572623
9.61832047 7.16437125 2.31325794
13.77474913 4.76051574 2.30802153
11.00373539 9.56111616 2.32307358
4.07738820 2.36169325 2.31827355
8.23483360 9.56625317 2.31344736
12.39378566 2.35874126 2.32259335
8.23220930 4.76047973 2.31057466
6.84446817 7.16154782 2.31246800
5.45911916 4.75962126 2.30570140
15.16056761 7.15935147 2.31566871
9.61923643 2.35634683 2.32082900
13.77382840 9.56084933 2.32576791
6.84593043 2.35932321 2.32069042
16.54765038 9.55565845 2.33337644
5.46150335 3.15377064 4.57171315
4.07003048 5.55404546 4.55380117
2.68539713 3.15350017 4.57513872
12.38452847 5.55136087 4.56753309
6.84659222 0.75703832 4.58573965
11.00274705 7.95753957 4.57918543
4.07331954 0.75842209 4.58092741
13.77408035 7.96185441 4.57599983
9.62076685 5.55432861 4.56594450
8.23929222 3.15244957 4.57006065
6.84648654 5.55587282 4.55637493
11.00502908 3.14809172 4.57815203
8.23167307 7.96868091 4.56332455
1.30100033 0.75544888 4.58452933
5.45967982 7.95165738 4.58810394
9.61858070 0.75335421 4.58924860
6.84824177 3.93971189 6.84328639
5.45722026 1.54590630 6.88329040
4.05565915 3.94134972 6.84166730
8.23134902 1.54932301 6.88654631
5.45483252 6.34920523 6.84563441
15.15449165 8.75481620 6.89001487
13.75429257 6.36013025 6.84134831
12.38479710 8.75663118 6.88461519
2.68076642 1.54594624 6.88340952
12.37828528 3.95062845 6.87562638
10.99851814 1.55024130 6.88948089
9.62229242 3.94805697 6.86938563
9.61622227 8.75682071 6.87748602
8.24324319 6.36989971 6.82824857
6.84713284 8.75634284 6.88110711
11.00130531 6.35425382 6.87506944
8.33386755 3.67638716 9.75112083
8.28505846 5.49137469 8.83149519
5.56278443 4.88801569 9.56728995
4.70349063 6.17695588 9.55957334
7.56675660 5.00365371 9.45913334
4.69282894 5.24545727 9.23582778
8.51026024 3.25968586 10.71711063
6.39323409 4.43475059 11.55618322
7.83491976 4.58805467 11.27062881
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4616 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4224817E+04 (-0.2538273E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14387.806348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006153 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846722
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404322.16577504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66678992
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00086312
eigenvalues EBANDS = 2478.59375190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.81654433 eV
energy without entropy = 4224.81740745 energy(sigma->0) = 4224.81683203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4327560E+04 (-0.3924034E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14387.806348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006153 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846722
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404322.16577504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66678992
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00004571
eigenvalues EBANDS = -1848.96721201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.74360217 eV
energy without entropy = -102.74355646 energy(sigma->0) = -102.74358693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3228498E+03 (-0.3022560E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14387.806348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006153 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846722
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404322.16577504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66678992
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00748564
eigenvalues EBANDS = -2171.82458689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.59344570 eV
energy without entropy = -425.60093134 energy(sigma->0) = -425.59594092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8604784E+01 (-0.8494136E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14387.806348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006153 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846722
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404322.16577504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66678992
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01051864
eigenvalues EBANDS = -2180.43240380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.19822961 eV
energy without entropy = -434.20874825 energy(sigma->0) = -434.20173582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.2935109E+00 (-0.2926135E+00)
number of electron 674.0000009 magnetization 69.7827000
augmentation part 188.6481037 magnetization 54.6321971
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14387.806348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98309E+01 rms(broyden)= 0.98305E+01
rms(prec ) = 0.99000E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846722
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404322.16577504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66678992
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01058942
eigenvalues EBANDS = -2180.72598550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.49174054 eV
energy without entropy = -434.50232996 energy(sigma->0) = -434.49527034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9672
total energy-change (2. order) : 0.5663283E+02 (-0.1143787E+02)
number of electron 674.0000010 magnetization 66.5954634
augmentation part 198.4862150 magnetization 48.0255020
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.144087 electrons x Angstroem
Tr[quadrupol] -14378.636068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000607 eV
added-field ion interaction 1.235033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67699E+01 rms(broyden)= 0.67697E+01
rms(prec ) = 0.69926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
1.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88674040
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403592.09200913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.66439320
PAW double counting = 51966.01452198 -50257.14295692
entropy T*S EENTRO = 0.00103078
eigenvalues EBANDS = -2773.40288197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.85891193 eV
energy without entropy = -377.85994271 energy(sigma->0) = -377.85925552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10094
total energy-change (2. order) :-0.1519514E+03 (-0.1823779E+02)
number of electron 674.0000009 magnetization 63.8266961
augmentation part 193.2528909 magnetization 51.8933849
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.497646 electrons x Angstroem
Tr[quadrupol] -14399.353142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.182499 eV
added-field ion interaction -43.764390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95189E+01 rms(broyden)= 0.95186E+01
rms(prec ) = 0.11147E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8469
1.3689 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.70542635
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404370.13706880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.97402500
PAW double counting = 56804.68652982 -55140.00323683
entropy T*S EENTRO = -0.02156860
eigenvalues EBANDS = -2044.22665579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -529.81029910 eV
energy without entropy = -529.78873050 energy(sigma->0) = -529.80310957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.6869274E+02 (-0.8604216E+01)
number of electron 674.0000010 magnetization 62.3573570
augmentation part 198.8612333 magnetization 49.1521589
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.440394 electrons x Angstroem
Tr[quadrupol] -14394.094458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.174228 eV
added-field ion interaction 71.885966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71351E+01 rms(broyden)= 0.71344E+01
rms(prec ) = 0.90237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7789
1.6338 0.4731 0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.36405226
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403878.75350736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.10185689
PAW double counting = 59731.11962180 -58099.96380617
entropy T*S EENTRO = -0.01016339
eigenvalues EBANDS = -2553.18786530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.11756153 eV
energy without entropy = -461.10739815 energy(sigma->0) = -461.11417374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.2497671E+02 (-0.4277224E+01)
number of electron 674.0000009 magnetization 60.1447870
augmentation part 200.7629354 magnetization 49.7461463
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.928411 electrons x Angstroem
Tr[quadrupol] -14381.711237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.108792 eV
added-field ion interaction -51.051011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63015E+01 rms(broyden)= 0.63011E+01
rms(prec ) = 0.87703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7927
2.0169 0.7223 0.3022 0.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.49251201
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403651.13938078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.60425000
PAW double counting = 60713.34158772 -59092.85677256
entropy T*S EENTRO = 0.00417268
eigenvalues EBANDS = -2622.79946918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.14085037 eV
energy without entropy = -436.14502305 energy(sigma->0) = -436.14224126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) : 0.3707782E+02 (-0.4511314E+01)
number of electron 674.0000010 magnetization 57.9303682
augmentation part 201.1481666 magnetization 40.4223439
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.211556 electrons x Angstroem
Tr[quadrupol] -14394.633739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042942 eV
added-field ion interaction 39.303258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46131E+01 rms(broyden)= 0.46128E+01
rms(prec ) = 0.55825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7543
2.2533 0.7967 0.3497 0.2630 0.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.91263072
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403880.20856545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.40080449
PAW double counting = 61612.96510371 -59999.71549376
entropy T*S EENTRO = 0.00500349
eigenvalues EBANDS = -2440.63476134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.06302839 eV
energy without entropy = -399.06803188 energy(sigma->0) = -399.06469622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9623
total energy-change (2. order) : 0.2149362E+02 (-0.8205752E+00)
number of electron 674.0000010 magnetization 57.0131337
augmentation part 200.9228136 magnetization 41.8473896
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.223900 electrons x Angstroem
Tr[quadrupol] -14394.350964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001467 eV
added-field ion interaction 5.927333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29112E+01 rms(broyden)= 0.29112E+01
rms(prec ) = 0.33107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
1.9642 0.8026 0.8026 0.2802 0.2802 0.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.57818097
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403952.90965861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.27758103
PAW double counting = 62193.54916345 -60583.60778676
entropy T*S EENTRO = 0.01067622
eigenvalues EBANDS = -2310.67981274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.56940669 eV
energy without entropy = -377.58008291 energy(sigma->0) = -377.57296543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10131
total energy-change (2. order) : 0.3042366E+01 (-0.5682449E+00)
number of electron 674.0000010 magnetization 55.9755206
augmentation part 200.9651081 magnetization 40.9118542
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.124956 electrons x Angstroem
Tr[quadrupol] -14392.383192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction 2.189512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22758E+01 rms(broyden)= 0.22757E+01
rms(prec ) = 0.26729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
1.8428 0.9047 0.9047 0.3585 0.2660 0.2660 0.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.84136954
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403918.69277810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.56372090
PAW double counting = 61556.45431943 -59937.52206291
entropy T*S EENTRO = -0.00916754
eigenvalues EBANDS = -2348.37469193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.52704086 eV
energy without entropy = -374.51787332 energy(sigma->0) = -374.52398501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.6709675E+00 (-0.2652690E+00)
number of electron 674.0000010 magnetization 54.7163170
augmentation part 200.7923680 magnetization 38.6732275
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.040262 electrons x Angstroem
Tr[quadrupol] -14391.420134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -0.585354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13807E+01 rms(broyden)= 0.13806E+01
rms(prec ) = 0.14663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6563
1.9362 0.9199 0.9199 0.6089 0.2737 0.2737 0.1114 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06691328
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403907.53488063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.71078501
PAW double counting = 61426.89637670 -59805.45504107
entropy T*S EENTRO = -0.00039855
eigenvalues EBANDS = -2356.75207784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.85607337 eV
energy without entropy = -373.85567481 energy(sigma->0) = -373.85594052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) :-0.2658166E+01 (-0.1161279E+00)
number of electron 674.0000010 magnetization 53.2031335
augmentation part 200.8048300 magnetization 37.2004467
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.231771 electrons x Angstroem
Tr[quadrupol] -14391.304668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001572 eV
added-field ion interaction -3.369630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11818E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.12680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6355
1.9878 0.9567 0.9567 0.6095 0.1114 0.3059 0.3059 0.2429 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28111271
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403912.24883316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.14326583
PAW double counting = 61581.03918977 -59960.90810649
entropy T*S EENTRO = -0.01708365
eigenvalues EBANDS = -2348.01603439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51423963 eV
energy without entropy = -376.49715598 energy(sigma->0) = -376.50854508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10382
total energy-change (2. order) :-0.4419072E+01 (-0.9724661E-01)
number of electron 674.0000010 magnetization 50.6099312
augmentation part 200.7669303 magnetization 34.2490082
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.286610 electrons x Angstroem
Tr[quadrupol] -14391.610735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002403 eV
added-field ion interaction -4.166925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11610E+01 rms(broyden)= 0.11610E+01
rms(prec ) = 0.13319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
2.0246 1.0829 1.0829 0.6278 0.6278 0.3833 0.2715 0.2715 0.1114 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48298632
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403927.75142332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.28934011
PAW double counting = 61671.37444678 -60051.79284480
entropy T*S EENTRO = -0.00149330
eigenvalues EBANDS = -2332.74657282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93331127 eV
energy without entropy = -380.93181797 energy(sigma->0) = -380.93281350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.6182784E+01 (-0.2672031E+00)
number of electron 674.0000010 magnetization 47.5908285
augmentation part 200.4529453 magnetization 32.0012355
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.150709 electrons x Angstroem
Tr[quadrupol] -14392.581076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000664 eV
added-field ion interaction -2.191101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10138E+01 rms(broyden)= 0.10138E+01
rms(prec ) = 0.10803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7346
2.0851 1.3908 1.3908 0.9643 0.5713 0.5713 0.1114 0.2771 0.2771 0.2325
0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.46054948
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403965.97107778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.71575815
PAW double counting = 61648.80616090 -60028.10327849
entropy T*S EENTRO = 0.00416702
eigenvalues EBANDS = -2300.24062386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.11609485 eV
energy without entropy = -387.12026186 energy(sigma->0) = -387.11748385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11389
total energy-change (2. order) :-0.5432503E+01 (-0.1884462E+00)
number of electron 674.0000010 magnetization 46.1044588
augmentation part 200.1965544 magnetization 31.3238859
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.037607 electrons x Angstroem
Tr[quadrupol] -14393.356543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -0.546756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87113E+00 rms(broyden)= 0.87110E+00
rms(prec ) = 0.91654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
2.1195 1.4092 1.4092 1.0683 0.5346 0.5346 0.3772 0.1114 0.2741 0.2741
0.2439 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10551703
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403997.78022001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.43013233
PAW double counting = 61565.69488679 -59943.44565977
entropy T*S EENTRO = 0.00014118
eigenvalues EBANDS = -2273.76564482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.54859754 eV
energy without entropy = -392.54873872 energy(sigma->0) = -392.54864460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) :-0.1158036E+01 (-0.3246990E-01)
number of electron 674.0000010 magnetization 43.9136743
augmentation part 200.1515582 magnetization 29.3705079
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.072643 electrons x Angstroem
Tr[quadrupol] -14393.448680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction -1.056125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72861E+00 rms(broyden)= 0.72860E+00
rms(prec ) = 0.76076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7183
1.9583 1.7779 1.1565 1.1565 0.6770 0.6770 0.5517 0.1114 0.2748 0.2748
0.2909 0.2282 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59603540
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404002.97588132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.80216819
PAW double counting = 61530.23742262 -59907.49430712
entropy T*S EENTRO = -0.00112042
eigenvalues EBANDS = -2269.08320060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.70663350 eV
energy without entropy = -393.70551308 energy(sigma->0) = -393.70626003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11019
total energy-change (2. order) :-0.2457874E+01 (-0.5442385E-01)
number of electron 674.0000010 magnetization 41.3732254
augmentation part 200.1408515 magnetization 27.4974817
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.117549 electrons x Angstroem
Tr[quadrupol] -14393.495818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -1.709008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66763E+00 rms(broyden)= 0.66762E+00
rms(prec ) = 0.70782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
2.1449 2.1449 0.9908 0.9908 0.8279 0.8279 0.5577 0.1114 0.3781 0.2769
0.2769 0.2511 0.2048 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94290283
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404004.10971764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.26926585
PAW double counting = 61450.09830256 -59826.37794667
entropy T*S EENTRO = -0.00323725
eigenvalues EBANDS = -2269.19632718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.16450775 eV
energy without entropy = -396.16127049 energy(sigma->0) = -396.16342866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11600
total energy-change (2. order) :-0.2643993E+01 (-0.6406632E-01)
number of electron 674.0000010 magnetization 40.4114624
augmentation part 200.1243511 magnetization 27.4986015
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.148863 electrons x Angstroem
Tr[quadrupol] -14393.543332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000648 eV
added-field ion interaction -5.717455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60013E+00 rms(broyden)= 0.60012E+00
rms(prec ) = 0.62584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
2.1546 2.1546 0.9986 0.9986 0.8886 0.8886 0.4816 0.4816 0.1114 0.2792
0.2792 0.2513 0.2513 0.2153 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.93421139
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404006.94867962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.47109147
PAW double counting = 61377.12298452 -59752.51019394
entropy T*S EENTRO = -0.01487578
eigenvalues EBANDS = -2264.07528898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.80850118 eV
energy without entropy = -398.79362540 energy(sigma->0) = -398.80354259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.8900603E+00 (-0.1064649E-01)
number of electron 674.0000010 magnetization 38.2930606
augmentation part 200.1163825 magnetization 25.8177515
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.151005 electrons x Angstroem
Tr[quadrupol] -14393.604965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000667 eV
added-field ion interaction -7.601891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57238E+00 rms(broyden)= 0.57238E+00
rms(prec ) = 0.58854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7518
2.2255 2.2255 1.1584 1.1584 1.0152 1.0152 0.5483 0.5174 0.5174 0.1114
0.2756 0.2756 0.3149 0.2494 0.2043 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.04975639
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404008.57439854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.75439539
PAW double counting = 61372.90038571 -59748.25808955
entropy T*S EENTRO = -0.02011088
eigenvalues EBANDS = -2260.76274975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.69856148 eV
energy without entropy = -399.67845060 energy(sigma->0) = -399.69185786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11643
total energy-change (2. order) :-0.1684728E+01 (-0.3361984E-01)
number of electron 674.0000010 magnetization 32.8828470
augmentation part 200.0931046 magnetization 21.3164687
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.143563 electrons x Angstroem
Tr[quadrupol] -14393.971799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000603 eV
added-field ion interaction -6.798930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54295E+00 rms(broyden)= 0.54294E+00
rms(prec ) = 0.55565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8280
3.4072 2.0574 1.4303 1.4303 0.9622 0.9622 0.6798 0.6054 0.6054 0.1114
0.3446 0.2762 0.2762 0.2633 0.2449 0.2035 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.85278133
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404013.15688551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.41168480
PAW double counting = 61377.42478855 -59752.97503838
entropy T*S EENTRO = -0.02170632
eigenvalues EBANDS = -2257.13116388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.38328966 eV
energy without entropy = -401.36158334 energy(sigma->0) = -401.37605422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13979
total energy-change (2. order) :-0.3917534E+01 (-0.1690305E+00)
number of electron 674.0000010 magnetization 27.2577069
augmentation part 200.0241296 magnetization 17.6941542
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.175119 electrons x Angstroem
Tr[quadrupol] -14394.410883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000897 eV
added-field ion interaction -8.293344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53054E+00 rms(broyden)= 0.53052E+00
rms(prec ) = 0.56927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
5.3236 2.1174 1.5374 1.5374 0.9305 0.9305 0.7689 0.6413 0.6413 0.4953
0.1114 0.2757 0.2757 0.3197 0.2560 0.2402 0.2041 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.35807323
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404016.79990636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.38431457
PAW double counting = 61331.83002628 -59707.43713441
entropy T*S EENTRO = -0.01404431
eigenvalues EBANDS = -2252.83440261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.30082387 eV
energy without entropy = -405.28677956 energy(sigma->0) = -405.29614243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14144
total energy-change (2. order) :-0.3737065E+01 (-0.1483220E+00)
number of electron 674.0000010 magnetization 22.6167919
augmentation part 199.9360416 magnetization 15.3117541
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.213658 electrons x Angstroem
Tr[quadrupol] -14394.555282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001335 eV
added-field ion interaction -10.118482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64559E+00 rms(broyden)= 0.64558E+00
rms(prec ) = 0.71581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
7.0702 2.1158 1.6043 1.6043 0.9619 0.9619 0.6510 0.6510 0.6839 0.5605
0.1114 0.3381 0.2759 0.2759 0.2635 0.2545 0.2169 0.2040 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.53249681
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404007.61376784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36845245
PAW double counting = 61245.92850974 -59621.33371439
entropy T*S EENTRO = -0.02618738
eigenvalues EBANDS = -2261.10592767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03788854 eV
energy without entropy = -409.01170116 energy(sigma->0) = -409.02915941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13154
total energy-change (2. order) :-0.1675015E+01 (-0.7282217E-01)
number of electron 674.0000010 magnetization 21.3096085
augmentation part 199.9298284 magnetization 16.0538434
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.225608 electrons x Angstroem
Tr[quadrupol] -14394.701034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001489 eV
added-field ion interaction -8.665066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59160E+00 rms(broyden)= 0.59159E+00
rms(prec ) = 0.64186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9647
7.2640 2.1098 1.6180 1.6180 0.9738 0.9738 0.6681 0.6681 0.6352 0.5264
0.1114 0.3425 0.2761 0.2761 0.2609 0.2609 0.2178 0.2041 0.1947 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.98575967
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403994.16098851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79806620
PAW double counting = 61195.62488105 -59571.24521307
entropy T*S EENTRO = -0.02816596
eigenvalues EBANDS = -2275.89949226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71290313 eV
energy without entropy = -410.68473717 energy(sigma->0) = -410.70351448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10547
total energy-change (2. order) :-0.7166118E+00 (-0.5606854E-02)
number of electron 674.0000010 magnetization 22.4348957
augmentation part 199.9261853 magnetization 17.8802338
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.227146 electrons x Angstroem
Tr[quadrupol] -14394.720354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001509 eV
added-field ion interaction -8.046408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58716E+00 rms(broyden)= 0.58716E+00
rms(prec ) = 0.63170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
7.1546 2.1123 1.5791 1.5791 0.9536 0.9536 0.4761 0.6266 0.6266 0.6342
0.6342 0.4090 0.1114 0.2763 0.2763 0.3041 0.2586 0.2369 0.2040 0.2123
0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.60439685
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403989.04130222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.05059220
PAW double counting = 61189.69843633 -59565.51667414
entropy T*S EENTRO = -0.02507139
eigenvalues EBANDS = -2281.41214227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42951491 eV
energy without entropy = -411.40444351 energy(sigma->0) = -411.42115778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) : 0.4917587E-01 (-0.2777158E-02)
number of electron 674.0000010 magnetization 24.4848057
augmentation part 199.9342282 magnetization 19.1944737
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.219612 electrons x Angstroem
Tr[quadrupol] -14394.830972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001411 eV
added-field ion interaction -7.124279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54678E+00 rms(broyden)= 0.54678E+00
rms(prec ) = 0.58421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9617
6.9894 2.0816 1.5935 1.5387 1.5387 0.9441 0.9441 0.6730 0.6730 0.6290
0.5709 0.5709 0.1114 0.2758 0.2758 0.3456 0.3116 0.2537 0.2435 0.2041
0.2128 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.52662439
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403994.65656784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12438720
PAW double counting = 61195.53742506 -59571.16566823
entropy T*S EENTRO = -0.02998503
eigenvalues EBANDS = -2276.92880434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38033904 eV
energy without entropy = -411.35035400 energy(sigma->0) = -411.37034403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) : 0.1958044E+00 (-0.5308963E-02)
number of electron 674.0000010 magnetization 27.1324095
augmentation part 199.9329743 magnetization 20.5950346
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.215484 electrons x Angstroem
Tr[quadrupol] -14394.910630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001358 eV
added-field ion interaction -7.633299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51905E+00 rms(broyden)= 0.51904E+00
rms(prec ) = 0.55311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9789
6.8165 2.7461 2.0474 1.5183 1.5183 0.9516 0.9516 0.7143 0.7143 0.6219
0.6219 0.6380 0.1114 0.3847 0.2758 0.2758 0.3147 0.2538 0.2450 0.2141
0.2041 0.2008 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.01765722
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404002.02673627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41879493
PAW double counting = 61223.50773009 -59599.16886092
entropy T*S EENTRO = -0.02719925
eigenvalues EBANDS = -2269.11817021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18453466 eV
energy without entropy = -411.15733540 energy(sigma->0) = -411.17546824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) : 0.8860759E-01 (-0.5151242E-02)
number of electron 674.0000010 magnetization 31.8420756
augmentation part 199.9354626 magnetization 23.9246804
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.215726 electrons x Angstroem
Tr[quadrupol] -14394.934755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001361 eV
added-field ion interaction -8.285502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47711E+00 rms(broyden)= 0.47710E+00
rms(prec ) = 0.50635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0640
6.5908 5.3213 2.0068 1.4954 1.4954 1.0427 1.0427 0.7394 0.7394 0.6724
0.6724 0.6101 0.5249 0.1114 0.3475 0.2760 0.2760 0.3022 0.2561 0.2412
0.2128 0.2041 0.1800 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.36545148
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404006.81365327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64070686
PAW double counting = 61266.31679142 -59642.30846278
entropy T*S EENTRO = -0.01515485
eigenvalues EBANDS = -2263.49385566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09592707 eV
energy without entropy = -411.08077222 energy(sigma->0) = -411.09087545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12435
total energy-change (2. order) : 0.9338445E-01 (-0.1286177E-01)
number of electron 674.0000010 magnetization 31.1873832
augmentation part 199.9586629 magnetization 21.6368945
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.218305 electrons x Angstroem
Tr[quadrupol] -14394.922919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001394 eV
added-field ion interaction -9.035909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57627E+00 rms(broyden)= 0.57626E+00
rms(prec ) = 0.59468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0056
6.7259 4.6451 2.0058 1.4933 1.4933 1.0332 1.0332 0.7404 0.7404 0.6794
0.6794 0.6185 0.5223 0.1489 0.1114 0.3462 0.2760 0.2760 0.3023 0.2559
0.2414 0.2128 0.2041 0.1797 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.61501192
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404006.73767374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.06523748
PAW double counting = 61329.52106665 -59706.28769841
entropy T*S EENTRO = -0.00929897
eigenvalues EBANDS = -2262.38143731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.00254262 eV
energy without entropy = -410.99324366 energy(sigma->0) = -410.99944297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10050
total energy-change (2. order) :-0.1610414E+00 (-0.5481934E-03)
number of electron 674.0000010 magnetization 19.7552190
augmentation part 199.9571086 magnetization 10.3786396
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.216599 electrons x Angstroem
Tr[quadrupol] -14394.908617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001373 eV
added-field ion interaction -8.965298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55701E+00 rms(broyden)= 0.55701E+00
rms(prec ) = 0.57590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
8.7460 2.0564 2.0564 1.9830 1.5251 1.5251 1.1269 1.1269 0.8355 0.8355
0.6472 0.6472 0.5949 0.5949 0.1114 0.3664 0.2759 0.2759 0.3110 0.2830
0.2540 0.2421 0.2128 0.2041 0.1783 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.68564413
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -404005.79575855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86496929
PAW double counting = 61322.40126262 -59699.10139442
entropy T*S EENTRO = -0.00870414
eigenvalues EBANDS = -2263.42185272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16358404 eV
energy without entropy = -411.15487990 energy(sigma->0) = -411.16068266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16458
total energy-change (2. order) :-0.8841002E+00 (-0.7283368E-01)
number of electron 674.0000010 magnetization 12.5352690
augmentation part 200.0106019 magnetization 7.8102215
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.167731 electrons x Angstroem
Tr[quadrupol] -14394.227687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000823 eV
added-field ion interaction -6.442123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54907E+00 rms(broyden)= 0.54904E+00
rms(prec ) = 0.55859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
12.2546 2.3383 2.3383 2.0098 1.5339 1.5339 1.2253 1.2253 0.8072 0.8072
0.6595 0.6595 0.6165 0.6165 0.4304 0.1114 0.2759 0.2759 0.3330 0.3065
0.2568 0.2568 0.2406 0.2128 0.2041 0.1784 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.20936869
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403959.03643288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46792027
PAW double counting = 61203.23401731 -59580.09152244
entropy T*S EENTRO = -0.03039518
eigenvalues EBANDS = -2312.01288978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04768426 eV
energy without entropy = -412.01728908 energy(sigma->0) = -412.03755253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15770
total energy-change (2. order) :-0.2136470E+00 (-0.2512935E-01)
number of electron 674.0000010 magnetization 6.4814101
augmentation part 200.0325124 magnetization 4.6127741
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.134876 electrons x Angstroem
Tr[quadrupol] -14393.634686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000532 eV
added-field ion interaction -5.180273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53803E+00 rms(broyden)= 0.53801E+00
rms(prec ) = 0.55018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
15.8090 2.3118 2.3118 2.0422 1.5773 1.5773 1.2339 1.2339 0.7543 0.7543
0.6635 0.6635 0.6514 0.6514 0.4690 0.1114 0.2759 0.2759 0.3207 0.3207
0.2868 0.2604 0.2399 0.2126 0.2040 0.2001 0.1781 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47150994
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403925.83520367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02498285
PAW double counting = 61138.52991260 -59515.60801190
entropy T*S EENTRO = 0.00331043
eigenvalues EBANDS = -2346.06008125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26133125 eV
energy without entropy = -412.26464168 energy(sigma->0) = -412.26243472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14773
total energy-change (2. order) :-0.7893617E+00 (-0.1384941E-01)
number of electron 674.0000010 magnetization 5.3876258
augmentation part 200.0569718 magnetization 4.3790788
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.115326 electrons x Angstroem
Tr[quadrupol] -14393.134814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction -2.708941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31836E+00 rms(broyden)= 0.31836E+00
rms(prec ) = 0.32579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
16.1733 2.3064 2.3064 2.0433 1.5871 1.5871 1.2266 1.2266 0.7367 0.7367
0.6696 0.6696 0.6325 0.6325 0.4543 0.1114 0.2760 0.2760 0.3107 0.3107
0.3050 0.2694 0.2359 0.2359 0.2041 0.2129 0.1766 0.1745 0.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94298503
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403902.63169498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11495113
PAW double counting = 61092.89367678 -59469.97545628
entropy T*S EENTRO = 0.01314935
eigenvalues EBANDS = -2371.62055374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.05069297 eV
energy without entropy = -413.06384232 energy(sigma->0) = -413.05507609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10775
total energy-change (2. order) :-0.4086036E+00 (-0.1080554E-02)
number of electron 674.0000010 magnetization 6.1910233
augmentation part 200.0610872 magnetization 5.3638527
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.112037 electrons x Angstroem
Tr[quadrupol] -14393.073362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction -1.628863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27509E+00 rms(broyden)= 0.27509E+00
rms(prec ) = 0.28085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
15.9698 2.3610 2.3610 2.0136 1.5999 1.5999 1.2243 1.2243 0.7086 0.7086
0.7361 0.6455 0.6455 0.6126 0.5214 0.5214 0.4355 0.1114 0.2759 0.2759
0.3276 0.3044 0.2631 0.2631 0.2408 0.2128 0.2041 0.1784 0.1735 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.02308450
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403896.17990570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67338310
PAW double counting = 61093.51639690 -59470.64731946
entropy T*S EENTRO = 0.00795575
eigenvalues EBANDS = -2379.06514137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45929654 eV
energy without entropy = -413.46725229 energy(sigma->0) = -413.46194846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.1641437E+00 (-0.5386954E-03)
number of electron 674.0000010 magnetization 4.1610555
augmentation part 200.0648695 magnetization 3.2491350
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.111325 electrons x Angstroem
Tr[quadrupol] -14393.006182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction -1.286369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26235E+00 rms(broyden)= 0.26235E+00
rms(prec ) = 0.26835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
19.2253 2.3302 2.3302 1.9465 1.9465 1.6762 1.3117 1.3117 0.9705 0.9705
0.6746 0.6746 0.6791 0.6791 0.6420 0.6420 0.4798 0.1114 0.3553 0.2759
0.2759 0.3261 0.3034 0.2536 0.2536 0.2416 0.2128 0.2041 0.1782 0.1734
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36558349
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403893.17551021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47955350
PAW double counting = 61118.18329876 -59495.51598280
entropy T*S EENTRO = 0.01036446
eigenvalues EBANDS = -2382.18299724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62344029 eV
energy without entropy = -413.63380475 energy(sigma->0) = -413.62689511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14085
total energy-change (2. order) :-0.7139373E+00 (-0.5655205E-02)
number of electron 674.0000010 magnetization 2.1392864
augmentation part 200.1258640 magnetization 1.6346760
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.066520 electrons x Angstroem
Tr[quadrupol] -14391.861158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction -3.348738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14540E+00 rms(broyden)= 0.14540E+00
rms(prec ) = 0.15123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
21.0670 2.1215 2.1215 2.2034 2.2034 1.5399 1.4224 1.4224 1.0070 1.0070
0.7309 0.7309 0.6390 0.6390 0.6544 0.6544 0.5866 0.4246 0.1114 0.3560
0.2759 0.2759 0.3098 0.2935 0.2534 0.2534 0.2410 0.2128 0.2041 0.1782
0.1734 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30344720
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403855.84854719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43954339
PAW double counting = 61185.16149577 -59563.57275870
entropy T*S EENTRO = 0.00207450
eigenvalues EBANDS = -2416.03488229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33737757 eV
energy without entropy = -414.33945208 energy(sigma->0) = -414.33806908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12791
total energy-change (2. order) :-0.5138803E+00 (-0.2601554E-02)
number of electron 674.0000010 magnetization 1.2930441
augmentation part 200.1499487 magnetization 1.1832862
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.053143 electrons x Angstroem
Tr[quadrupol] -14391.321365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -1.406866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10236E+00 rms(broyden)= 0.10236E+00
rms(prec ) = 0.10863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
21.5973 2.0442 2.0442 2.2676 2.2676 1.4905 1.4905 1.5515 1.0579 1.0579
0.7913 0.7913 0.6417 0.6417 0.6491 0.6491 0.6527 0.1114 0.3829 0.3829
0.2759 0.2759 0.3170 0.3170 0.2880 0.2569 0.2486 0.2420 0.2128 0.2041
0.1783 0.1734 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.24536651
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403834.71362189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80152374
PAW double counting = 61191.24242083 -59569.89352465
entropy T*S EENTRO = -0.00217375
eigenvalues EBANDS = -2438.74349840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85125787 eV
energy without entropy = -414.84908413 energy(sigma->0) = -414.85053329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11769
total energy-change (2. order) :-0.4595130E+00 (-0.1536851E-02)
number of electron 674.0000010 magnetization 1.1643881
augmentation part 200.1557081 magnetization 1.2054850
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.014907 electrons x Angstroem
Tr[quadrupol] -14390.841177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.750441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97775E-01 rms(broyden)= 0.97772E-01
rms(prec ) = 0.10685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
21.7420 2.3149 2.3149 2.0107 2.0107 1.5444 1.5444 1.5456 1.0969 1.0969
0.8153 0.8153 0.6431 0.6431 0.6694 0.6243 0.6243 0.4604 0.4604 0.1114
0.3531 0.2759 0.2759 0.3191 0.2984 0.2576 0.2506 0.2425 0.2041 0.2128
0.2272 0.1783 0.1734 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90186761
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403819.43603894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30227863
PAW double counting = 61191.45424096 -59570.08314161
entropy T*S EENTRO = -0.00241937
eigenvalues EBANDS = -2454.65980792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31077091 eV
energy without entropy = -415.30835154 energy(sigma->0) = -415.30996446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11149
total energy-change (2. order) :-0.2380922E+00 (-0.8750122E-03)
number of electron 674.0000010 magnetization 1.1490079
augmentation part 200.1578646 magnetization 1.2081889
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.005297 electrons x Angstroem
Tr[quadrupol] -14390.538386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.329866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83695E-01 rms(broyden)= 0.83693E-01
rms(prec ) = 0.95193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
22.0760 2.5535 2.5535 1.9841 1.9841 1.4219 1.4219 1.3230 1.3230 1.1997
0.8888 0.8888 0.7412 0.7412 0.6508 0.6508 0.6555 0.6555 0.4731 0.1114
0.2759 0.2759 0.3567 0.3354 0.3066 0.2828 0.2527 0.2527 0.2413 0.2128
0.2041 0.1782 0.1683 0.1732 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98218024
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403809.62919273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04636719
PAW double counting = 61194.96277894 -59573.56231059
entropy T*S EENTRO = -0.00235573
eigenvalues EBANDS = -2465.55858023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54886316 eV
energy without entropy = -415.54650742 energy(sigma->0) = -415.54807791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12210
total energy-change (2. order) :-0.8811420E-01 (-0.2148360E-02)
number of electron 674.0000010 magnetization 0.8387582
augmentation part 200.1626242 magnetization 0.8761394
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.012528 electrons x Angstroem
Tr[quadrupol] -14389.868919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.817571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71634E-01 rms(broyden)= 0.71632E-01
rms(prec ) = 0.75287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
22.4917 2.6421 2.6421 1.9953 1.9953 1.6715 1.6715 1.3760 1.3760 0.9478
0.9478 0.8849 0.7601 0.7601 0.6408 0.6408 0.6309 0.6309 0.4900 0.4231
0.1114 0.3666 0.2759 0.2759 0.3148 0.3011 0.2769 0.2414 0.2539 0.2503
0.2128 0.2041 0.1783 0.1734 0.1684 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46988091
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403789.82880690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92135857
PAW double counting = 61202.52144129 -59581.06866427
entropy T*S EENTRO = -0.00249694
eigenvalues EBANDS = -2485.86193976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63697736 eV
energy without entropy = -415.63448042 energy(sigma->0) = -415.63614504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11593
total energy-change (2. order) : 0.2653089E-01 (-0.1149234E-02)
number of electron 674.0000010 magnetization 0.6111504
augmentation part 200.1665615 magnetization 0.6853416
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.013966 electrons x Angstroem
Tr[quadrupol] -14389.362683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.869742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65207E-01 rms(broyden)= 0.65206E-01
rms(prec ) = 0.67460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
22.7848 2.6467 2.6467 2.0065 2.0065 2.2302 1.3819 1.3819 1.4840 0.9987
0.9987 0.8984 0.7912 0.7912 0.6439 0.6439 0.6630 0.6238 0.6238 0.4532
0.1114 0.3678 0.2759 0.2759 0.3410 0.3090 0.2932 0.2634 0.2537 0.2414
0.2492 0.2128 0.2041 0.1783 0.1734 0.1684 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.52205124
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403774.72636522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91852755
PAW double counting = 61201.06242093 -59579.52893521
entropy T*S EENTRO = -0.00209768
eigenvalues EBANDS = -2501.06829783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61044647 eV
energy without entropy = -415.60834879 energy(sigma->0) = -415.60974725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11125
total energy-change (2. order) :-0.1158331E+00 (-0.6105324E-03)
number of electron 674.0000010 magnetization 0.5263775
augmentation part 200.1646993 magnetization 0.6099529
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.013985 electrons x Angstroem
Tr[quadrupol] -14389.081091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.829194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59143E-01 rms(broyden)= 0.59142E-01
rms(prec ) = 0.62734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
22.9634 3.0542 2.5962 2.5962 2.0200 2.0200 1.4590 1.4590 1.4291 1.0573
1.0573 0.8347 0.8347 0.7982 0.6668 0.6668 0.6879 0.6879 0.6659 0.5199
0.4262 0.1114 0.3677 0.2759 0.2759 0.3277 0.3094 0.2894 0.2041 0.2128
0.2537 0.2537 0.2414 0.2465 0.1783 0.1734 0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48150280
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403766.00616347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80221321
PAW double counting = 61189.77814302 -59568.07097132
entropy T*S EENTRO = -0.00155621
eigenvalues EBANDS = -2509.92169736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72627958 eV
energy without entropy = -415.72472337 energy(sigma->0) = -415.72576084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12046
total energy-change (2. order) :-0.1148155E+00 (-0.1161110E-02)
number of electron 674.0000010 magnetization 0.4685623
augmentation part 200.1606284 magnetization 0.5183001
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.008509 electrons x Angstroem
Tr[quadrupol] -14388.643866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.504542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54243E-01 rms(broyden)= 0.54242E-01
rms(prec ) = 0.60088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
23.0290 4.4085 2.0144 2.0144 2.2143 2.2143 1.7206 1.4817 1.4817 1.1566
1.1566 0.8596 0.8596 0.7805 0.7805 0.6524 0.6524 0.7107 0.6237 0.6237
0.4344 0.1114 0.3966 0.3587 0.2759 0.2759 0.3209 0.3033 0.2849 0.2041
0.2128 0.2529 0.2529 0.2423 0.2433 0.1783 0.1734 0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15685433
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403753.19340944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68129080
PAW double counting = 61181.30739518 -59559.41514196
entropy T*S EENTRO = -0.00101032
eigenvalues EBANDS = -2522.58932342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84109509 eV
energy without entropy = -415.84008476 energy(sigma->0) = -415.84075831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11817
total energy-change (2. order) :-0.8675433E-01 (-0.8004696E-03)
number of electron 674.0000010 magnetization 0.3188728
augmentation part 200.1606021 magnetization 0.3450102
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.007600 electrons x Angstroem
Tr[quadrupol] -14388.210219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.405294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38850E-01 rms(broyden)= 0.38848E-01
rms(prec ) = 0.45560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
23.1568 5.6693 2.4693 2.4693 1.9989 1.9989 1.9542 1.3851 1.3851 1.1700
1.1700 0.9592 0.9592 0.7996 0.7996 0.7360 0.6523 0.6523 0.6386 0.6386
0.5138 0.4270 0.1114 0.3543 0.3543 0.2759 0.2759 0.3091 0.2993 0.2832
0.2041 0.2128 0.2528 0.2520 0.2422 0.2422 0.1783 0.1734 0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24701933
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403740.72039498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55744662
PAW double counting = 61186.95300429 -59565.06620258
entropy T*S EENTRO = -0.00138242
eigenvalues EBANDS = -2534.10958942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92784942 eV
energy without entropy = -415.92646699 energy(sigma->0) = -415.92738861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11639
total energy-change (2. order) :-0.1258249E+00 (-0.5692960E-03)
number of electron 674.0000010 magnetization 0.2042554
augmentation part 200.1603585 magnetization 0.2147385
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.023140 electrons x Angstroem
Tr[quadrupol] -14387.977261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.164937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30915E-01 rms(broyden)= 0.30913E-01
rms(prec ) = 0.39873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
23.2339 6.4736 2.5613 2.5613 1.9991 1.9991 1.9619 1.3926 1.3926 1.2017
1.2017 0.9786 0.9786 0.7988 0.7988 0.7232 0.6580 0.6580 0.6371 0.6371
0.5034 0.5034 0.4265 0.1114 0.3811 0.2759 0.2759 0.3421 0.3096 0.2990
0.2808 0.2041 0.2128 0.2526 0.2526 0.2419 0.2419 0.1783 0.1734 0.1684
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.48736211
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403733.57805633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40362558
PAW double counting = 61188.67751067 -59566.79263432
entropy T*S EENTRO = -0.00155580
eigenvalues EBANDS = -2540.46217602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05367437 eV
energy without entropy = -416.05211857 energy(sigma->0) = -416.05315577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.5637292E-01 (-0.1547114E-03)
number of electron 674.0000010 magnetization 0.0701129
augmentation part 200.1585747 magnetization 0.0786693
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.032129 electrons x Angstroem
Tr[quadrupol] -14387.933943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.521597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21118E-01 rms(broyden)= 0.21118E-01
rms(prec ) = 0.27151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
23.2371 8.5130 2.5975 2.5975 1.9990 1.9990 1.9672 1.4042 1.4042 1.4395
1.4395 0.9939 0.9939 0.8019 0.8019 0.7753 0.7753 0.6529 0.6529 0.6265
0.6265 0.6319 0.4258 0.1114 0.3852 0.3602 0.2759 0.2759 0.3261 0.3062
0.2953 0.2771 0.2041 0.2128 0.2525 0.2525 0.2419 0.2419 0.1783 0.1734
0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.13068720
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403732.29016642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34449846
PAW double counting = 61188.60897149 -59566.71741950
entropy T*S EENTRO = -0.00165614
eigenvalues EBANDS = -2541.39721213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11004728 eV
energy without entropy = -416.10839115 energy(sigma->0) = -416.10949524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11525
total energy-change (2. order) :-0.1161168E+00 (-0.2495801E-03)
number of electron 674.0000010 magnetization 0.0089170
augmentation part 200.1561568 magnetization 0.0181763
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.046660 electrons x Angstroem
Tr[quadrupol] -14387.880708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -2.070544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14546E-01 rms(broyden)= 0.14546E-01
rms(prec ) = 0.16985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
23.2891 9.8341 2.6910 2.6910 1.9993 1.9993 1.8876 1.4089 1.4089 1.5827
1.5144 0.9945 0.9945 0.8037 0.8037 0.8261 0.8261 0.6520 0.6520 0.6292
0.6292 0.6193 0.4720 0.4305 0.1114 0.3675 0.3629 0.2759 0.2759 0.3152
0.3012 0.2962 0.2756 0.2041 0.2128 0.2525 0.2525 0.2418 0.2418 0.1783
0.1734 0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58170675
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403731.45645746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23502747
PAW double counting = 61193.34211284 -59571.49082792
entropy T*S EENTRO = -0.00186859
eigenvalues EBANDS = -2541.64810692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22616410 eV
energy without entropy = -416.22429550 energy(sigma->0) = -416.22554123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10782
total energy-change (2. order) :-0.5688120E-01 (-0.6847729E-04)
number of electron 674.0000010 magnetization -0.0531364
augmentation part 200.1575678 magnetization -0.0397346
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.054832 electrons x Angstroem
Tr[quadrupol] -14387.874025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction -2.269575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92548E-02 rms(broyden)= 0.92543E-02
rms(prec ) = 0.10283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
23.3276 10.7662 2.7305 2.7305 2.0007 2.0007 1.9446 1.9446 1.4118 1.4118
1.2081 0.9874 0.9874 0.9325 0.9325 0.7972 0.7972 0.6544 0.6544 0.6541
0.6541 0.6199 0.6199 0.4295 0.1114 0.3775 0.3680 0.2759 0.2759 0.3243
0.3058 0.2999 0.2806 0.2041 0.2128 0.2583 0.2529 0.2529 0.2419 0.2419
0.1783 0.1734 0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38265181
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403731.25121888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18092749
PAW double counting = 61194.28647709 -59572.45736871
entropy T*S EENTRO = -0.00186148
eigenvalues EBANDS = -2541.63490236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28304529 eV
energy without entropy = -416.28118381 energy(sigma->0) = -416.28242480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.2376353E-01 (-0.3176261E-04)
number of electron 674.0000010 magnetization -0.0424437
augmentation part 200.1596868 magnetization -0.0208501
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.062540 electrons x Angstroem
Tr[quadrupol] -14387.901214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -2.402000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79873E-02 rms(broyden)= 0.79870E-02
rms(prec ) = 0.84150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
23.2853 11.1261 2.6462 1.8021 1.8021 1.9888 1.6760 1.6760 1.5783 1.1476
0.9944 0.9944 0.7940 0.7940 0.8374 0.6257 0.6257 0.5218 0.5218 0.5234
0.4026 0.3618 0.3478 0.3478 0.3040 0.3040 0.3015 0.1697 0.1668 0.1736
0.1783 0.1897 0.2003 0.2120 0.2778 0.2409 0.2512 0.2512 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25020048
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403731.85041519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16132720
PAW double counting = 61192.61480419 -59570.79218999
entropy T*S EENTRO = -0.00180957
eigenvalues EBANDS = -2540.90097568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30680882 eV
energy without entropy = -416.30499925 energy(sigma->0) = -416.30620563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9958
total energy-change (2. order) :-0.3449801E-02 (-0.1167775E-04)
number of electron 674.0000010 magnetization 0.0002380
augmentation part 200.1602375 magnetization 0.0210204
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.066011 electrons x Angstroem
Tr[quadrupol] -14387.916107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -2.535329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59235E-02 rms(broyden)= 0.59232E-02
rms(prec ) = 0.63229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
23.1646 11.4660 2.5724 2.3454 1.8095 1.8095 1.7485 1.7485 1.5193 1.5193
0.9841 0.9262 0.9262 0.7942 0.7942 0.6221 0.5974 0.5974 0.5231 0.5231
0.3957 0.3957 0.3550 0.3550 0.3334 0.3059 0.3059 0.3007 0.1875 0.1783
0.1699 0.1668 0.1735 0.2005 0.2120 0.2779 0.2514 0.2514 0.2490 0.2409
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.11685864
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403732.56600421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16259101
PAW double counting = 61192.94303498 -59571.13467593
entropy T*S EENTRO = -0.00179339
eigenvalues EBANDS = -2540.04251948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31025862 eV
energy without entropy = -416.30846524 energy(sigma->0) = -416.30966083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9430
total energy-change (2. order) :-0.5176391E-02 (-0.1083129E-04)
number of electron 674.0000010 magnetization 0.0142932
augmentation part 200.1595292 magnetization 0.0239557
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.071931 electrons x Angstroem
Tr[quadrupol] -14387.956111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -2.548073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42273E-02 rms(broyden)= 0.42271E-02
rms(prec ) = 0.50532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
23.1125 11.7404 2.6689 1.8072 1.8072 2.3565 1.7558 1.7558 1.6632 1.6632
0.9572 0.9572 0.9951 0.8104 0.8104 0.6978 0.6177 0.6177 0.5366 0.5366
0.5392 0.4103 0.3666 0.3504 0.3504 0.1668 0.1713 0.1730 0.1764 0.1782
0.2019 0.3092 0.3092 0.3002 0.3002 0.2123 0.2773 0.2401 0.2429 0.2509
0.2509 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10409039
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403733.81536597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16440608
PAW double counting = 61192.74004942 -59570.93810696
entropy T*S EENTRO = -0.00183455
eigenvalues EBANDS = -2538.78092317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31543501 eV
energy without entropy = -416.31360047 energy(sigma->0) = -416.31482350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8636
total energy-change (2. order) :-0.3637616E-02 (-0.5819904E-05)
number of electron 674.0000010 magnetization 0.0092718
augmentation part 200.1585298 magnetization 0.0117758
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.076255 electrons x Angstroem
Tr[quadrupol] -14387.984448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction -2.701234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30337E-02 rms(broyden)= 0.30335E-02
rms(prec ) = 0.37462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
23.1075 11.9149 2.7967 2.5058 1.8051 1.8051 1.6928 1.6928 1.7087 1.4316
1.4316 0.9987 0.9987 0.8159 0.8159 0.7656 0.5323 0.5323 0.6233 0.6233
0.5770 0.4139 0.4139 0.3588 0.3444 0.3444 0.1668 0.1703 0.1736 0.1791
0.1782 0.2014 0.2123 0.3088 0.3088 0.3001 0.2944 0.2765 0.2513 0.2513
0.2487 0.2402 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.95091055
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403735.05685104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16825649
PAW double counting = 61191.66609365 -59569.86337093
entropy T*S EENTRO = -0.00185252
eigenvalues EBANDS = -2537.39450858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31907263 eV
energy without entropy = -416.31722012 energy(sigma->0) = -416.31845513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7903
total energy-change (2. order) :-0.2528328E-02 (-0.3466003E-05)
number of electron 674.0000010 magnetization -0.0009751
augmentation part 200.1579630 magnetization -0.0004325
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.080317 electrons x Angstroem
Tr[quadrupol] -14388.020061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -2.605499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24545E-02 rms(broyden)= 0.24542E-02
rms(prec ) = 0.30642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
23.1585 11.9718 3.2337 2.4850 1.8078 1.8078 2.0477 1.7108 1.7108 1.4433
1.4433 0.9640 0.9640 0.8098 0.8098 0.8310 0.6932 0.6932 0.5335 0.5335
0.5730 0.5730 0.4079 0.3737 0.3450 0.3450 0.3492 0.1668 0.1703 0.1747
0.1747 0.1783 0.2013 0.3076 0.3076 0.2126 0.3008 0.2865 0.2742 0.2513
0.2513 0.2481 0.2402 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04662685
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403736.06716425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17095329
PAW double counting = 61190.68812567 -59568.88612919
entropy T*S EENTRO = -0.00186688
eigenvalues EBANDS = -2536.48439619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32160096 eV
energy without entropy = -416.31973408 energy(sigma->0) = -416.32097867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6759
total energy-change (2. order) :-0.1112592E-02 (-0.1155295E-05)
number of electron 674.0000010 magnetization -0.0109693
augmentation part 200.1579014 magnetization -0.0087177
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.082657 electrons x Angstroem
Tr[quadrupol] -14388.044236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction -2.434808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21957E-02 rms(broyden)= 0.21955E-02
rms(prec ) = 0.27083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
16.1465 12.0288 3.0001 2.6344 1.6880 1.6880 1.9716 1.6109 1.6109 0.9918
0.9918 0.7625 0.7625 0.8304 0.8304 0.6952 0.5415 0.5415 0.5378 0.4273
0.4273 0.3933 0.3933 0.3620 0.3383 0.1629 0.1629 0.1667 0.1733 0.1781
0.2132 0.3088 0.2943 0.2818 0.2775 0.2681 0.2346 0.2500 0.2453 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21730688
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403736.59957300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17201697
PAW double counting = 61190.15519663 -59568.35300560
entropy T*S EENTRO = -0.00186670
eigenvalues EBANDS = -2536.12503847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32271355 eV
energy without entropy = -416.32084686 energy(sigma->0) = -416.32209132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6732
total energy-change (2. order) :-0.8756116E-03 (-0.9703917E-06)
number of electron 674.0000010 magnetization -0.0055766
augmentation part 200.1578273 magnetization -0.0008419
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.084464 electrons x Angstroem
Tr[quadrupol] -14388.079023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction -1.984005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14204E-02 rms(broyden)= 0.14200E-02
rms(prec ) = 0.16424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
16.1537 12.0858 3.2172 2.6743 1.7035 1.7035 2.1048 1.6481 1.6481 1.0011
1.0011 0.9800 0.7540 0.7540 0.7208 0.7208 0.5858 0.5858 0.5319 0.4274
0.4274 0.4016 0.4016 0.3920 0.3542 0.1633 0.1633 0.1667 0.1733 0.1780
0.3205 0.2133 0.3087 0.2937 0.2814 0.2756 0.2680 0.2328 0.2451 0.2407
0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66810139
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403737.07055013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17314609
PAW double counting = 61189.92284202 -59568.11948943
entropy T*S EENTRO = -0.00185412
eigenvalues EBANDS = -2536.10803474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32358916 eV
energy without entropy = -416.32173505 energy(sigma->0) = -416.32297112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6448
total energy-change (2. order) :-0.6160713E-03 (-0.5430643E-06)
number of electron 674.0000010 magnetization -0.0222381
augmentation part 200.1576147 magnetization -0.0188804
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.087053 electrons x Angstroem
Tr[quadrupol] -14387.923339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction -5.161621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17596E-02 rms(broyden)= 0.17592E-02
rms(prec ) = 0.24359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
15.7357 12.0311 3.4511 2.6606 2.1608 1.7555 1.7555 1.6256 1.6256 1.0862
1.0862 1.0255 1.0255 0.7538 0.7538 0.6733 0.6733 0.5807 0.5807 0.4746
0.4238 0.4238 0.4050 0.4050 0.1305 0.3504 0.3456 0.1675 0.1667 0.1733
0.1782 0.2135 0.3095 0.2317 0.2413 0.2430 0.2502 0.2816 0.2671 0.2697
0.2976 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.49047241
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403737.38754573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17381957
PAW double counting = 61189.80496657 -59568.00151184
entropy T*S EENTRO = -0.00185977
eigenvalues EBANDS = -2532.61479619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32420523 eV
energy without entropy = -416.32234547 energy(sigma->0) = -416.32358531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6444
total energy-change (2. order) :-0.5879845E-03 (-0.4268907E-06)
number of electron 674.0000010 magnetization -0.0253419
augmentation part 200.1576259 magnetization -0.0190408
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.089007 electrons x Angstroem
Tr[quadrupol] -14387.858058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction -6.605309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16256E-02 rms(broyden)= 0.16253E-02
rms(prec ) = 0.20557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3659
15.6749 12.0450 3.8385 2.6359 1.7196 1.7196 2.1554 1.7019 1.7019 1.3680
1.0692 1.0131 1.0131 0.7659 0.7659 0.6933 0.6933 0.5813 0.5813 0.1311
0.4820 0.4455 0.4455 0.4158 0.4077 0.4077 0.1677 0.1667 0.1733 0.1782
0.3505 0.3347 0.2138 0.3085 0.2300 0.2422 0.2422 0.2503 0.2984 0.2850
0.2833 0.2651 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.04677364
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403737.58232393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17394647
PAW double counting = 61189.65426750 -59567.85079889
entropy T*S EENTRO = -0.00185346
eigenvalues EBANDS = -2530.97705430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32479322 eV
energy without entropy = -416.32293976 energy(sigma->0) = -416.32417540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.2166786E-03 (-0.1747493E-06)
number of electron 674.0000010 magnetization -0.0126626
augmentation part 200.1576304 magnetization -0.0058178
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.089647 electrons x Angstroem
Tr[quadrupol] -14387.833460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -7.187691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12847E-02 rms(broyden)= 0.12843E-02
rms(prec ) = 0.13176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
16.0758 12.1147 4.0825 2.6646 1.6037 1.6037 2.1006 1.8326 1.8326 1.2527
1.0758 1.0758 1.1464 0.9340 0.7609 0.7609 0.6475 0.5585 0.5585 0.5029
0.5029 0.0785 0.5221 0.4185 0.4072 0.4072 0.3594 0.3594 0.1683 0.1667
0.1732 0.1781 0.3275 0.2140 0.2234 0.3044 0.2985 0.2795 0.2777 0.2676
0.2512 0.2475 0.2452 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.46438815
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403737.71253101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17422451
PAW double counting = 61189.63430217 -59567.83123770
entropy T*S EENTRO = -0.00185020
eigenvalues EBANDS = -2530.26455556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32500990 eV
energy without entropy = -416.32315969 energy(sigma->0) = -416.32439316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6054
total energy-change (2. order) :-0.9393111E-04 (-0.2843747E-06)
number of electron 674.0000010 magnetization -0.0121458
augmentation part 200.1576280 magnetization -0.0079038
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.089562 electrons x Angstroem
Tr[quadrupol] -14387.849990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -6.913671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12701E-02 rms(broyden)= 0.12697E-02
rms(prec ) = 0.17021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
11.4212 11.4212 3.8735 2.6519 1.8133 1.8133 2.0591 1.7669 1.4818 0.9234
0.9234 0.9133 0.9133 0.6416 0.6416 0.6925 0.6365 0.6365 0.0352 0.5933
0.5153 0.4163 0.4163 0.3708 0.3499 0.1778 0.1731 0.1666 0.1682 0.2123
0.3281 0.3125 0.3001 0.2790 0.2716 0.2506 0.2506 0.2493 0.2446 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.73840910
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403737.89029011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17484051
PAW double counting = 61189.72183711 -59567.91962488
entropy T*S EENTRO = -0.00184856
eigenvalues EBANDS = -2530.36067675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32510383 eV
energy without entropy = -416.32325527 energy(sigma->0) = -416.32448764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2825
total energy-change (2. order) :-0.8289833E-05 (-0.2180820E-07)
number of electron 674.0000010 magnetization -0.0121458
augmentation part 200.1576280 magnetization -0.0079038
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.089604 electrons x Angstroem
Tr[quadrupol] -14387.848884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -6.916907 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.73517267
Ewald energy TEWEN = 353827.26161643
-Hartree energ DENC = -403737.89311585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17474907
PAW double counting = 61189.69739793 -59567.89514276
entropy T*S EENTRO = -0.00184890
eigenvalues EBANDS = -2530.35457404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32511212 eV
energy without entropy = -416.32326322 energy(sigma->0) = -416.32449582
--------------------------------------------------------------------------------------------------------
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 -73.8587 2 -73.8497 3 -73.8515 4 -73.8601 5 -73.8598
6 -73.8606 7 -73.8560 8 -73.8622 9 -73.8670 10 -73.8481
11 -73.8598 12 -73.8472 13 -73.8631 14 -73.8575 15 -73.8630
16 -73.8534 17 -74.3716 18 -74.3839 19 -74.3691 20 -74.3723
21 -74.3697 22 -74.3815 23 -74.3652 24 -74.3885 25 -74.3748
26 -74.3715 27 -74.3746 28 -74.3709 29 -74.3822 30 -74.3794
31 -74.3781 32 -74.3838 33 -74.3961 34 -74.3732 35 -74.3987
36 -74.3781 37 -74.3699 38 -74.3635 39 -74.3726 40 -74.3737
41 -74.3768 42 -74.3716 43 -74.3763 44 -74.3721 45 -74.3585
46 -74.3728 47 -74.3978 48 -74.3637 49 -73.8695 50 -73.8411
51 -73.8903 52 -73.8569 53 -73.9159 54 -73.8299 55 -73.8677
56 -73.8591 57 -73.8539 58 -73.8541 59 -73.8562 60 -73.8622
61 -73.8687 62 -73.9073 63 -73.8462 64 -73.8645 65 -39.8366
66 -39.1800 67 -39.3547 68 -39.8794 69 -76.5513 70 -76.2184
71 -76.8827 72 -76.1631 73 -95.1745
E-fermi : -0.2071 XC(G=0): -5.1188 alpha+bet : -5.3941
Fermi energy: -0.2070909237
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4919 1.00000
2 -21.0032 1.00000
3 -20.6298 1.00000
4 -19.7414 1.00000
5 -11.7680 1.00000
6 -9.8082 1.00000
7 -9.4293 1.00000
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300 -0.9422 1.00000
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317 -0.4147 1.00000
318 -0.3939 1.00000
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320 -0.3376 1.00070
321 -0.3362 1.00080
322 -0.2322 0.87136
323 -0.2207 0.72153
324 -0.1763 0.07326
325 -0.1748 0.06078
326 -0.1701 0.02725
327 -0.1698 0.02491
328 -0.1665 0.00703
329 -0.1628 -0.00896
330 -0.1622 -0.01115
331 -0.1599 -0.01815
332 -0.1587 -0.02146
333 -0.1519 -0.03282
334 -0.1501 -0.03424
335 -0.1448 -0.03539
336 -0.1061 -0.00748
337 -0.1055 -0.00719
338 -0.1025 -0.00588
339 0.0303 -0.00000
340 0.0540 -0.00000
341 0.0612 -0.00000
342 0.0711 -0.00000
343 0.0729 -0.00000
344 0.0753 -0.00000
345 0.0771 -0.00000
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348 0.0947 -0.00000
349 0.0978 -0.00000
350 0.0992 -0.00000
351 0.1013 -0.00000
352 0.1032 -0.00000
353 0.1746 -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) -37.72013
E6 (eV) : -19.9443
E8 (eV) : -17.7758
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389337.22330388723.02072************ -370.15271 -178.66801 -4.16914
Hartree399592.00008399114.26040************ -269.92142 -157.29541 33.20471
E(xc) -2990.28555 -2990.67916 -3008.99875 -0.39596 -0.24948 -0.17575
Local ************************807038.22008 626.16026 332.95747 -34.79130
n-local 309.43632 304.72602 241.95453 1.71063 2.30533 0.16141
augment 3335.64907 3337.44307 3450.03885 0.05639 -0.79123 -0.42028
Kinetic 9856.88373 9868.67699 10150.38264 11.46132 3.23865 6.07677
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68963 -39.62448 -26.75008 0.02461 0.01461 -0.02019
-------------------------------------------------------------------------------------
Total -69.73844 -66.66209 -3.08346 -1.05688 1.51194 -0.13378
in kB -36.12849 -34.53476 -1.59741 -0.54752 0.78327 -0.06931
external pressure = -24.09 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.674E+00 0.713E-01 0.287E+04 0.661E+00 -.430E-01 -.287E+04 0.147E-01 -.297E-01 -.102E+01 -.172E-02 -.530E-03 0.642E-02
0.365E+00 -.972E+00 0.287E+04 -.354E+00 0.962E+00 -.287E+04 -.118E-01 0.851E-02 -.100E+01 -.286E-03 0.318E-04 0.653E-02
-.208E+00 -.775E+00 0.288E+04 0.226E+00 0.792E+00 -.287E+04 -.189E-01 -.170E-01 -.103E+01 0.178E-02 -.445E-03 0.640E-02
0.897E+00 -.212E+01 0.287E+04 -.892E+00 0.211E+01 -.287E+04 -.370E-02 0.244E-03 -.103E+01 0.137E-02 0.160E-02 0.680E-02
0.929E+00 0.169E+01 0.287E+04 -.935E+00 -.166E+01 -.287E+04 0.107E-01 -.234E-01 -.104E+01 -.213E-02 -.139E-02 0.784E-02
0.427E+00 0.105E+01 0.287E+04 -.416E+00 -.104E+01 -.287E+04 -.901E-02 -.107E-01 -.108E+01 -.249E-03 0.110E-02 0.845E-02
-.964E+00 0.234E+01 0.287E+04 0.967E+00 -.231E+01 -.287E+04 -.208E-02 -.322E-01 -.106E+01 -.105E-03 -.632E-03 0.796E-02
0.151E+01 0.844E+00 0.287E+04 -.151E+01 -.833E+00 -.287E+04 -.746E-02 -.969E-02 -.104E+01 -.638E-03 -.870E-03 0.787E-02
-.970E-01 -.221E+01 0.287E+04 0.978E-01 0.220E+01 -.287E+04 0.277E-02 -.698E-03 -.102E+01 0.202E-03 0.266E-02 0.733E-02
0.243E+00 -.117E+01 0.288E+04 -.264E+00 0.119E+01 -.287E+04 0.257E-01 -.220E-01 -.102E+01 -.191E-02 -.846E-05 0.662E-02
-.129E+01 -.922E+00 0.287E+04 0.127E+01 0.915E+00 -.287E+04 0.206E-01 0.519E-02 -.100E+01 -.129E-02 0.121E-02 0.672E-02
0.493E+00 -.186E+01 0.288E+04 -.493E+00 0.188E+01 -.288E+04 0.191E-02 -.137E-01 -.102E+01 0.186E-02 0.763E-04 0.638E-02
-.150E+01 0.131E+01 0.287E+04 0.150E+01 -.132E+01 -.287E+04 0.280E-02 0.541E-02 -.106E+01 0.437E-03 0.150E-02 0.828E-02
-.908E+00 0.171E+01 0.288E+04 0.915E+00 -.168E+01 -.287E+04 -.522E-02 -.241E-01 -.104E+01 0.221E-02 -.152E-02 0.737E-02
-.474E+00 0.116E+01 0.287E+04 0.475E+00 -.117E+01 -.287E+04 -.108E-02 0.109E-01 -.989E+00 0.451E-03 -.470E-03 0.769E-02
0.104E+01 0.102E+01 0.288E+04 -.105E+01 -.100E+01 -.288E+04 0.608E-02 -.185E-01 -.102E+01 0.214E-04 -.231E-02 0.742E-02
0.530E+00 -.203E+01 0.106E+04 -.536E+00 0.204E+01 -.106E+04 0.725E-02 -.125E-01 -.373E+00 -.555E-03 0.318E-03 0.306E-01
-.195E+01 0.392E+00 0.107E+04 0.196E+01 -.366E+00 -.107E+04 -.853E-02 -.215E-01 -.412E+00 -.744E-03 -.306E-02 0.302E-01
-.274E+01 -.276E+01 0.107E+04 0.274E+01 0.279E+01 -.107E+04 0.256E-02 -.323E-01 -.372E+00 0.155E-03 -.185E-03 0.282E-01
0.412E+01 0.894E+00 0.107E+04 -.411E+01 -.859E+00 -.107E+04 -.758E-02 -.351E-01 -.336E+00 -.133E-02 -.267E-02 0.321E-01
-.150E+00 0.147E+01 0.106E+04 0.148E+00 -.147E+01 -.106E+04 0.416E-02 0.999E-02 -.391E+00 0.117E-03 0.204E-02 0.307E-01
0.328E+01 0.426E+01 0.106E+04 -.323E+01 -.426E+01 -.106E+04 -.491E-01 0.277E-02 -.402E+00 -.630E-03 -.106E-02 0.319E-01
0.539E+00 -.152E+01 0.107E+04 -.517E+00 0.154E+01 -.107E+04 -.259E-01 -.280E-01 -.343E+00 -.226E-03 0.229E-02 0.301E-01
0.139E+01 0.248E+01 0.106E+04 -.132E+01 -.247E+01 -.106E+04 -.747E-01 -.113E-01 -.451E+00 -.124E-02 -.235E-03 0.324E-01
-.389E+01 0.373E+00 0.108E+04 0.387E+01 -.328E+00 -.108E+04 0.216E-01 -.429E-01 -.388E+00 0.146E-02 -.286E-02 0.290E-01
-.617E+00 -.595E+01 0.107E+04 0.624E+00 0.594E+01 -.107E+04 -.642E-02 -.144E-02 -.345E+00 0.925E-03 0.931E-03 0.296E-01
0.167E+01 0.722E+00 0.108E+04 -.168E+01 -.725E+00 -.108E+04 0.247E-02 0.378E-02 -.319E+00 0.614E-03 -.255E-02 0.309E-01
0.269E+01 -.529E+01 0.107E+04 -.269E+01 0.528E+01 -.107E+04 0.980E-02 0.100E-01 -.354E+00 -.518E-03 0.139E-02 0.322E-01
-.322E+01 0.382E+01 0.106E+04 0.321E+01 -.382E+01 -.106E+04 0.131E-01 0.435E-02 -.399E+00 0.428E-03 -.243E-03 0.321E-01
-.269E+00 0.598E+00 0.106E+04 0.249E+00 -.620E+00 -.106E+04 0.221E-01 0.200E-01 -.421E+00 0.555E-03 0.318E-02 0.328E-01
-.958E+00 0.566E+01 0.107E+04 0.912E+00 -.566E+01 -.107E+04 0.447E-01 0.620E-02 -.415E+00 0.145E-02 -.807E-03 0.312E-01
-.245E-01 -.300E+01 0.105E+04 0.285E-01 0.290E+01 -.105E+04 -.244E-02 0.922E-01 -.504E+00 -.445E-03 0.357E-02 0.322E-01
0.100E+02 0.180E+02 -.744E+03 -.997E+01 -.180E+02 0.743E+03 -.320E-01 -.211E-02 0.291E+00 -.492E-03 -.262E-02 0.359E-01
0.160E+02 -.549E+01 -.733E+03 -.160E+02 0.549E+01 0.733E+03 0.538E-02 0.829E-03 0.364E+00 -.146E-02 -.925E-03 0.371E-01
0.107E+02 0.991E+01 -.768E+03 -.107E+02 -.990E+01 0.768E+03 0.184E-01 -.984E-02 0.353E+00 -.165E-02 -.187E-02 0.366E-01
0.262E+01 -.366E+01 -.765E+03 -.265E+01 0.363E+01 0.764E+03 0.264E-01 0.328E-01 0.412E+00 0.947E-03 -.276E-02 0.364E-01
0.251E+01 0.147E+02 -.778E+03 -.249E+01 -.147E+02 0.778E+03 -.182E-01 0.106E-01 0.367E+00 0.200E-02 0.105E-02 0.367E-01
-.423E+01 -.552E+01 -.781E+03 0.423E+01 0.551E+01 0.780E+03 0.708E-02 0.365E-02 0.399E+00 0.190E-02 0.239E-02 0.360E-01
0.327E+01 0.638E+01 -.781E+03 -.328E+01 -.642E+01 0.781E+03 0.510E-02 0.292E-01 0.385E+00 -.313E-03 0.274E-02 0.362E-01
0.707E+01 -.634E+01 -.773E+03 -.705E+01 0.640E+01 0.773E+03 -.146E-01 -.563E-01 0.398E+00 0.821E-03 0.298E-02 0.378E-01
-.171E+02 -.760E+01 -.746E+03 0.171E+02 0.759E+01 0.745E+03 0.117E-01 0.101E-01 0.380E+00 0.119E-02 -.332E-02 0.345E-01
-.938E+01 0.150E+02 -.741E+03 0.945E+01 -.150E+02 0.740E+03 -.858E-01 0.660E-02 0.409E+00 0.175E-02 -.406E-02 0.350E-01
-.205E+01 -.901E+01 -.718E+03 0.205E+01 0.904E+01 0.718E+03 -.148E-01 -.266E-01 0.274E+00 -.650E-03 -.172E-02 0.356E-01
-.104E+02 0.611E+01 -.770E+03 0.104E+02 -.618E+01 0.770E+03 0.406E-02 0.723E-01 0.407E+00 0.391E-03 -.332E-02 0.357E-01
-.665E+01 -.171E+02 -.756E+03 0.664E+01 0.172E+02 0.755E+03 0.348E-02 -.364E-01 0.414E+00 -.697E-03 0.286E-02 0.355E-01
-.165E+01 -.176E+01 -.786E+03 0.164E+01 0.176E+01 0.786E+03 0.141E-01 -.603E-03 0.381E+00 -.170E-02 0.334E-02 0.368E-01
0.405E+01 -.201E+02 -.771E+03 -.405E+01 0.200E+02 0.770E+03 0.339E-02 0.779E-01 0.237E+00 -.202E-02 0.339E-02 0.373E-01
-.404E+01 0.649E+01 -.783E+03 0.406E+01 -.648E+01 0.782E+03 -.137E-01 -.416E-02 0.373E+00 0.183E-04 0.185E-02 0.368E-01
0.108E+02 0.607E+02 -.242E+04 -.108E+02 -.613E+02 0.242E+04 0.211E-01 0.544E+00 0.169E+01 -.452E-03 -.293E-02 0.126E-01
0.279E+02 0.624E+02 -.260E+04 -.279E+02 -.626E+02 0.260E+04 -.257E-01 0.148E+00 0.992E+00 0.316E-03 -.582E-03 0.119E-01
0.723E+02 0.564E+02 -.250E+04 -.728E+02 -.573E+02 0.250E+04 0.454E+00 0.841E+00 0.227E+01 -.180E-02 -.170E-02 0.128E-01
-.131E+02 0.683E+02 -.258E+04 0.131E+02 -.684E+02 0.258E+04 -.260E-01 0.478E-01 0.896E+00 0.114E-02 -.193E-02 0.107E-01
0.249E+02 -.852E+02 -.246E+04 -.246E+02 0.860E+02 0.246E+04 -.334E+00 -.795E+00 0.220E+01 -.212E-02 0.127E-02 0.138E-01
0.111E+02 -.243E+02 -.262E+04 -.112E+02 0.244E+02 0.262E+04 0.574E-01 -.724E-01 0.884E+00 -.745E-03 0.229E-02 0.118E-01
0.530E+02 -.281E+02 -.257E+04 -.534E+02 0.283E+02 0.257E+04 0.376E+00 -.243E+00 0.121E+01 0.322E-03 0.778E-03 0.138E-01
0.887E+01 0.889E+01 -.264E+04 -.890E+01 -.885E+01 0.264E+04 0.141E-01 -.422E-01 0.972E+00 0.218E-02 0.206E-02 0.127E-01
0.132E+02 0.182E+02 -.264E+04 -.133E+02 -.184E+02 0.264E+04 0.406E-01 0.110E+00 0.981E+00 -.139E-02 0.113E-02 0.119E-01
-.796E+00 0.123E+02 -.262E+04 0.690E+00 -.124E+02 0.262E+04 0.112E+00 0.172E-01 0.991E+00 0.487E-03 -.290E-02 0.118E-01
-.286E+02 0.194E+02 -.263E+04 0.285E+02 -.194E+02 0.263E+04 0.327E-01 0.237E-01 0.940E+00 -.508E-04 -.158E-03 0.108E-01
-.807E+02 0.224E+02 -.252E+04 0.809E+02 -.225E+02 0.252E+04 -.159E+00 0.140E+00 0.681E+00 0.176E-02 -.412E-02 0.119E-01
-.134E+02 -.232E+02 -.263E+04 0.134E+02 0.233E+02 0.263E+04 -.218E-01 -.330E-01 0.952E+00 0.555E-03 0.339E-02 0.137E-01
-.475E+02 -.851E+02 -.247E+04 0.480E+02 0.851E+02 0.247E+04 -.387E+00 -.935E-01 0.139E+00 -.599E-03 0.216E-03 0.146E-01
-.618E+01 -.537E+02 -.262E+04 0.624E+01 0.538E+02 0.262E+04 -.648E-01 -.111E+00 0.939E+00 -.198E-02 0.352E-02 0.131E-01
-.364E+02 -.290E+02 -.261E+04 0.365E+02 0.290E+02 0.261E+04 -.391E-01 -.270E-01 0.918E+00 0.249E-02 -.374E-03 0.137E-01
-.240E+02 0.206E+02 -.223E+03 0.237E+02 -.203E+02 0.218E+03 0.708E+00 -.180E+01 0.517E+01 0.113E-03 -.160E-03 -.127E-02
-.590E+02 -.462E+02 -.269E+03 0.615E+02 0.481E+02 0.267E+03 -.354E+01 -.239E+01 0.313E+01 0.103E-03 0.805E-04 -.102E-02
-.306E+02 0.270E+02 -.315E+03 0.367E+02 -.297E+02 0.318E+03 -.667E+01 0.293E+01 -.251E+01 -.375E-03 0.700E-04 -.118E-02
0.198E+02 -.913E+02 -.331E+03 -.200E+02 0.985E+02 0.333E+03 0.877E-01 -.750E+01 -.255E+01 -.217E-03 0.723E-04 -.105E-02
-.212E+02 -.113E+03 -.167E+04 -.378E+01 0.108E+03 0.167E+04 0.263E+02 0.639E+01 0.111E+01 -.135E-03 0.110E-03 -.701E-02
0.174E+03 -.199E+01 -.182E+04 -.206E+03 -.209E+02 0.180E+04 0.321E+02 0.233E+02 0.202E+02 -.131E-02 0.370E-03 -.687E-02
-.194E+03 0.274E+03 -.166E+04 0.213E+03 -.314E+03 0.168E+04 -.198E+02 0.397E+02 -.119E+02 0.101E-02 -.127E-02 -.602E-02
0.251E+03 0.249E+02 -.167E+04 -.298E+03 -.294E+02 0.168E+04 0.479E+02 0.432E+01 -.107E+02 -.112E-02 0.187E-03 -.598E-02
-.186E+03 -.152E+03 -.173E+04 0.188E+03 0.162E+03 0.174E+04 -.422E+01 -.976E+01 -.123E+02 0.404E-03 0.356E-03 -.564E-02
-----------------------------------------------------------------------------------------------
-.729E+02 -.556E+02 0.815E+01 0.568E-13 0.284E-12 -.932E-11 0.729E+02 0.556E+02 -.952E+01 -.140E-02 -.191E-03 0.136E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00218 6.36582 0.01934 0.000497 -0.001915 -0.006674
9.61911 8.76645 0.01612 -0.000999 -0.001729 -0.000602
8.23249 6.36688 0.01734 0.001330 -0.001022 -0.005681
6.84463 8.76698 0.02502 0.002759 -0.001548 -0.004110
12.38768 3.96451 0.02070 0.002899 -0.001609 -0.004073
11.00423 1.56242 0.03037 0.001347 0.000127 0.000070
9.61799 3.96436 0.02099 0.000521 -0.001077 -0.007934
2.68897 1.56593 0.02089 0.001018 0.000046 -0.005585
15.16042 8.76627 0.03039 0.003746 -0.000683 -0.001885
13.77242 6.36728 0.01604 0.002700 -0.001844 -0.001694
12.38766 8.76591 0.02310 0.002512 -0.001283 0.000319
5.45922 6.36624 0.01491 0.003835 0.001349 -0.005439
8.23116 1.56256 0.02611 0.002261 0.000540 -0.003089
6.84664 3.96369 0.01934 0.003766 -0.000801 -0.009604
5.46018 1.56302 0.02504 0.000317 -0.001703 -0.007387
4.07367 3.96412 0.01540 -0.000804 -0.001216 -0.011839
12.38816 7.16115 2.31679 0.000827 -0.001444 -0.005746
11.00379 4.75786 2.31573 -0.000857 0.001345 -0.006428
9.61832 7.16437 2.31326 0.002505 -0.002891 -0.002311
13.77475 4.76052 2.30802 0.003652 -0.002332 -0.004732
11.00374 9.56112 2.32307 0.001535 0.003450 -0.006626
4.07739 2.36169 2.31827 0.000154 0.003813 -0.003818
8.23483 9.56625 2.31345 -0.003485 -0.002969 -0.004039
12.39379 2.35874 2.32259 -0.004827 0.002020 -0.001436
8.23221 4.76048 2.31057 -0.002953 -0.000554 -0.001663
6.84447 7.16155 2.31247 0.001431 -0.004090 0.002706
5.45912 4.75962 2.30570 -0.003424 -0.001504 -0.012594
15.16057 7.15935 2.31567 0.002952 -0.000314 -0.003627
9.61924 2.35635 2.32083 -0.001342 0.005527 0.000044
13.77383 9.56085 2.32577 0.002297 0.000892 -0.001502
6.84593 2.35932 2.32069 -0.000230 0.001813 -0.009748
16.54765 9.55566 2.33338 0.001135 0.003677 -0.005878
5.46150 3.15377 4.57171 -0.000032 -0.001146 -0.017539
4.07003 5.55405 4.55380 -0.004909 -0.000703 -0.010564
2.68540 3.15350 4.57514 -0.003667 -0.000777 -0.011309
12.38453 5.55136 4.56753 -0.003832 0.004475 -0.008967
6.84659 0.75704 4.58574 -0.000739 -0.001568 -0.013026
11.00275 7.95754 4.57919 0.003997 -0.000802 -0.011560
4.07332 0.75842 4.58093 -0.001403 -0.002677 -0.009993
13.77408 7.96185 4.57600 0.000847 0.004224 -0.006629
9.62077 5.55433 4.56594 0.002995 -0.001168 -0.022546
8.23929 3.15245 4.57006 -0.008869 -0.001951 -0.019981
6.84649 5.55587 4.55637 -0.010362 -0.003974 -0.015658
11.00503 3.14809 4.57815 -0.002407 0.003043 -0.015264
8.23167 7.96868 4.56332 -0.002039 0.011829 -0.024000
1.30100 0.75545 4.58453 -0.002004 -0.002246 -0.007912
5.45968 7.95166 4.58810 0.000112 0.004367 -0.015081
9.61858 0.75335 4.58925 0.001663 0.002644 -0.012109
6.84824 3.93971 6.84329 -0.008586 -0.013582 -0.054979
5.45722 1.54591 6.88329 -0.002111 -0.009487 -0.013765
4.05566 3.94135 6.84167 -0.005179 -0.000736 -0.006756
8.23135 1.54932 6.88655 0.001296 -0.002893 -0.018628
5.45483 6.34921 6.84563 -0.009963 0.008693 -0.001977
15.15449 8.75482 6.89001 -0.001148 0.001415 -0.012677
13.75429 6.36013 6.84135 -0.007902 -0.002495 -0.007094
12.38480 8.75663 6.88462 -0.005248 -0.000143 -0.013672
2.68077 1.54595 6.88341 -0.000544 -0.000958 -0.018622
12.37829 3.95063 6.87563 0.007144 0.002166 -0.010332
10.99852 1.55024 6.88948 0.004402 -0.001646 -0.017256
9.62229 3.94806 6.86939 0.000991 0.018822 -0.008560
9.61622 8.75682 6.87749 0.001688 0.004455 -0.009602
8.24324 6.36990 6.82825 0.037097 -0.031971 0.111865
6.84713 8.75634 6.88111 -0.005392 0.002182 -0.008967
11.00131 6.35425 6.87507 -0.005680 -0.001282 0.002239
8.33387 3.67639 9.75112 0.329725 -1.512527 0.174547
8.28506 5.49137 8.83150 -1.077272 -0.539361 1.147591
5.56278 4.88802 9.56729 -0.470093 0.189165 -0.218193
4.70349 6.17696 9.55957 -0.192386 -0.381794 -0.108227
7.56676 5.00365 9.45913 1.400373 0.881546 -0.293586
4.69283 5.24546 9.23583 0.559249 0.373261 0.498208
8.51026 3.25969 10.71711 -0.030916 0.230953 -0.769852
6.39323 4.43475 11.55618 1.354620 -0.215209 0.298110
7.83492 4.58805 11.27063 -1.870590 0.995786 -0.275071
-----------------------------------------------------------------------------------
total drift: -0.000441 0.000083 -0.006369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.0452410715 eV
energy without entropy= -454.0433921702 energy(sigma->0) = -454.04462477
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.202 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 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.836
19 0.365 0.273 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.197 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.838
42 0.366 0.274 7.198 7.837
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.840
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.193 7.832
48 0.365 0.273 7.198 7.836
49 0.370 0.214 7.216 7.800
50 0.375 0.213 7.205 7.793
51 0.366 0.212 7.210 7.788
52 0.375 0.215 7.203 7.793
53 0.364 0.216 7.208 7.788
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.217 7.208 7.802
61 0.376 0.216 7.201 7.793
62 0.383 0.227 7.214 7.823
63 0.375 0.214 7.204 7.793
64 0.375 0.216 7.203 7.794
65 1.060 0.726 0.358 2.144
66 1.059 0.566 0.275 1.899
67 1.138 0.630 0.338 2.106
68 1.165 0.612 0.342 2.119
69 0.154 0.621 0.000 0.775
70 0.148 0.636 0.000 0.784
71 0.152 0.629 0.000 0.781
72 0.155 0.621 0.000 0.776
73 0.528 0.671 0.088 1.287
--------------------------------------------------
tot 29.24 21.32 462.25 512.82
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 -0.01 -0.01
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): 5393.447
User time (sec): 4263.926
System time (sec): 1129.521
Elapsed time (sec): 5396.289
Maximum memory used (kb): 198876.
Average memory used (kb): N/A
Minor page faults: 564609
Major page faults: 7
Voluntary context switches: 3007