iterations/neb2_max2_image05_iter8_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 2024.10.01 22:00:40
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 7 2.77 11 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 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
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 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 6 2.77 13 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 3 2.77 16 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 2.79 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 2.80
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 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
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 0.495 0.080- 36 2.76 41 2.76 29 2.77 20 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 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 27 2.77 18 2.77 24 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 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
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 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 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 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 25 2.77 31 2.77
33 2.77 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 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 24 2.77 31 2.77 32 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 48 2.77 29 2.77 21 2.77 31 2.77 17 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 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 23 2.77 30 2.77 29 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 39 2.77 37 2.77 43 2.77 27 2.77 34 2.78 49 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 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 55 2.77
38 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 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 22 2.77
37 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 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 62 2.77 38 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.81 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 35 2.77 24 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.76 34 2.77 32 2.77 45 2.77 40 2.77 48 2.78 53 2.78 46 2.78
28 2.78 26 2.78 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 60 2.77 42 2.78 33 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 51 2.77 52 2.77 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 2.77 33 2.78 53 2.79 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 2.78 54 2.78 49 2.78 63 2.79 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 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- 52 2.77 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 66 2.77 49 2.77 52 2.77 64 2.77 62 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 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 2.27 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 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 2.79 47 2.79 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.77 38 2.80 41 2.81
36 2.81
65 0.573 0.366 0.333- 71 0.99 73 1.99 66 2.01
66 0.469 0.558 0.305- 69 1.04 65 2.01 62 2.27 60 2.77
67 0.244 0.510 0.331- 70 0.98 68 1.55
68 0.101 0.645 0.330- 70 0.97 67 1.55
69 0.411 0.548 0.332- 66 1.04
70 0.151 0.552 0.317- 68 0.97 67 0.98
71 0.596 0.342 0.366- 65 0.99
72 0.348 0.458 0.397-
73 0.462 0.483 0.386- 65 1.99
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660850580 0.662965780 0.000648400
0.411048420 0.913040520 0.000566120
0.410988940 0.663076300 0.000612560
0.160837550 0.913058890 0.000894780
0.910839160 0.412891060 0.000693860
0.911135690 0.162725700 0.001048650
0.661053570 0.412878790 0.000725410
0.160997020 0.163004890 0.000663200
0.910927270 0.913006050 0.001092560
0.910656010 0.663144550 0.000566780
0.660821030 0.912977510 0.000817860
0.160895330 0.663046870 0.000533470
0.661034040 0.162761350 0.000898700
0.411142040 0.412828990 0.000663630
0.411078360 0.162774250 0.000814290
0.160971690 0.412867500 0.000483980
0.744440390 0.745780110 0.079723790
0.744663430 0.495483570 0.079725080
0.494429570 0.746119980 0.079602450
0.994521830 0.495749530 0.079396620
0.494547790 0.995772360 0.079940210
0.244662270 0.245871870 0.079693480
0.244563510 0.996173560 0.079651670
0.994981860 0.245517730 0.079884330
0.494488680 0.495819070 0.079566260
0.244373300 0.745782680 0.079662730
0.244484090 0.495698820 0.079364530
0.994659210 0.745579970 0.079759900
0.744901210 0.245376320 0.079903040
0.744485060 0.995700850 0.080063070
0.494579520 0.245660660 0.079821230
0.994977190 0.995049060 0.080355830
0.328365330 0.328220330 0.157209650
0.077853650 0.578301650 0.156764610
0.077773600 0.328263440 0.157310680
0.827883910 0.578087810 0.157161970
0.578146040 0.078756000 0.157786560
0.578034150 0.828627970 0.157577590
0.327855530 0.078858150 0.157614630
0.827728710 0.829138230 0.157512910
0.578485830 0.578282220 0.157158850
0.579011180 0.328221420 0.157302220
0.328011680 0.578501510 0.156908120
0.828431600 0.327858500 0.157609090
0.327493970 0.829770670 0.157062800
0.077917620 0.078471910 0.157776360
0.078496870 0.827718900 0.158101860
0.828348220 0.078310790 0.157948770
0.412784070 0.409784640 0.235469590
0.411764140 0.160735040 0.236831720
0.160726300 0.409703050 0.235252340
0.661750230 0.161192230 0.237067410
0.161492550 0.660555210 0.236070730
0.910891610 0.911654100 0.237149060
0.909286260 0.662093660 0.235436090
0.660984090 0.911835730 0.236914110
0.161277990 0.160724580 0.236821040
0.910698600 0.411241370 0.236590190
0.911261790 0.161316250 0.237072470
0.661830520 0.411234360 0.236906110
0.411357510 0.911766570 0.236687670
0.412073180 0.662816650 0.235157230
0.161627270 0.911687520 0.236870340
0.661300240 0.661583800 0.236618890
0.573182540 0.366464530 0.332795870
0.468708110 0.557738830 0.305090660
0.244347960 0.509763980 0.330867380
0.100683580 0.645496340 0.330457700
0.411147130 0.548383980 0.331629740
0.150962280 0.552460210 0.317101790
0.596213200 0.341944670 0.365744370
0.348479540 0.457505350 0.396717460
0.462459950 0.483062130 0.385816310
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 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
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 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)
0.66085058 0.66296578 0.00064840
0.41104842 0.91304052 0.00056612
0.41098894 0.66307630 0.00061256
0.16083755 0.91305889 0.00089478
0.91083916 0.41289106 0.00069386
0.91113569 0.16272570 0.00104865
0.66105357 0.41287879 0.00072541
0.16099702 0.16300489 0.00066320
0.91092727 0.91300605 0.00109256
0.91065601 0.66314455 0.00056678
0.66082103 0.91297751 0.00081786
0.16089533 0.66304687 0.00053347
0.66103404 0.16276135 0.00089870
0.41114204 0.41282899 0.00066363
0.41107836 0.16277425 0.00081429
0.16097169 0.41286750 0.00048398
0.74444039 0.74578011 0.07972379
0.74466343 0.49548357 0.07972508
0.49442957 0.74611998 0.07960245
0.99452183 0.49574953 0.07939662
0.49454779 0.99577236 0.07994021
0.24466227 0.24587187 0.07969348
0.24456351 0.99617356 0.07965167
0.99498186 0.24551773 0.07988433
0.49448868 0.49581907 0.07956626
0.24437330 0.74578268 0.07966273
0.24448409 0.49569882 0.07936453
0.99465921 0.74557997 0.07975990
0.74490121 0.24537632 0.07990304
0.74448506 0.99570085 0.08006307
0.49457952 0.24566066 0.07982123
0.99497719 0.99504906 0.08035583
0.32836533 0.32822033 0.15720965
0.07785365 0.57830165 0.15676461
0.07777360 0.32826344 0.15731068
0.82788391 0.57808781 0.15716197
0.57814604 0.07875600 0.15778656
0.57803415 0.82862797 0.15757759
0.32785553 0.07885815 0.15761463
0.82772871 0.82913823 0.15751291
0.57848583 0.57828222 0.15715885
0.57901118 0.32822142 0.15730222
0.32801168 0.57850151 0.15690812
0.82843160 0.32785850 0.15760909
0.32749397 0.82977067 0.15706280
0.07791762 0.07847191 0.15777636
0.07849687 0.82771890 0.15810186
0.82834822 0.07831079 0.15794877
0.41278407 0.40978464 0.23546959
0.41176414 0.16073504 0.23683172
0.16072630 0.40970305 0.23525234
0.66175023 0.16119223 0.23706741
0.16149255 0.66055521 0.23607073
0.91089161 0.91165410 0.23714906
0.90928626 0.66209366 0.23543609
0.66098409 0.91183573 0.23691411
0.16127799 0.16072458 0.23682104
0.91069860 0.41124137 0.23659019
0.91126179 0.16131625 0.23707247
0.66183052 0.41123436 0.23690611
0.41135751 0.91176657 0.23668767
0.41207318 0.66281665 0.23515723
0.16162727 0.91168752 0.23687034
0.66130024 0.66158380 0.23661889
0.57318254 0.36646453 0.33279587
0.46870811 0.55773883 0.30509066
0.24434796 0.50976398 0.33086738
0.10068358 0.64549634 0.33045770
0.41114713 0.54838398 0.33162974
0.15096228 0.55246021 0.31710179
0.59621320 0.34194467 0.36574437
0.34847954 0.45750535 0.39671746
0.46245995 0.48306213 0.38581631
position of ions in cartesian coordinates (Angst):
11.00190055 6.36548998 0.01883758
9.61864585 8.76659167 0.01644715
8.23232248 6.36655114 0.01779635
6.84468508 8.76676805 0.02599552
12.38722219 3.96438849 0.02015831
11.00373086 1.56241671 0.03046581
9.61780660 3.96427068 0.02107491
2.68856698 1.56509736 0.01926756
15.16056101 8.76626070 0.03174150
13.77245909 6.36720645 0.01646633
12.38750022 8.76598668 0.02376081
5.45939678 6.36626857 0.01549859
8.23107679 1.56275901 0.02610940
6.84678668 3.96379252 0.01928005
5.45991496 1.56288287 0.02365709
4.07338679 3.96416228 0.01406079
12.38772934 7.16063478 2.31616842
11.00269605 4.75740347 2.31620589
9.61776872 7.16389805 2.31264320
13.77432519 4.75995709 2.30666334
11.00301466 9.56094443 2.32245594
4.07552402 2.36074768 2.31528784
8.23368826 9.56479657 2.31407316
12.39227826 2.35734739 2.32083249
8.23089373 4.76062478 2.31159179
6.84355034 7.16065945 2.31439448
5.45845152 4.75947020 2.30573105
15.16077062 7.15871312 2.31721750
9.61887549 2.35598964 2.32137606
13.77364748 9.56025783 2.32602532
6.84516046 2.35871974 2.31899928
16.54721522 9.55399964 2.33453070
5.46002587 3.15141940 4.56731957
4.06894127 5.55258427 4.55439008
2.68197969 3.15183333 4.57025473
12.38326549 5.55053107 4.56593435
6.84642654 0.75617859 4.58408020
11.00206308 7.95610151 4.57800911
4.07204723 0.75715939 4.57908522
13.77323001 7.96100079 4.57613000
9.61929190 5.55239771 4.56584371
8.23891710 3.15142987 4.57000895
6.84352596 5.55450323 4.55855940
11.00220424 3.14794528 4.57892426
8.23068394 7.96707318 4.56305322
1.29886981 0.75345089 4.58378386
5.45870440 7.94737304 4.59324042
9.61792480 0.75190389 4.58879279
6.84811550 3.93456208 6.84095961
5.45621387 1.54330332 6.88053278
4.05312421 3.93377869 6.83464798
8.23031878 1.54769304 6.88738014
5.45220571 6.34234481 6.85842418
15.15267119 8.75327991 6.88975227
13.75144725 6.35711629 6.83998636
12.38297865 8.75502383 6.88292640
2.67904128 1.54320288 6.88022250
12.37651884 3.94854893 6.87351575
10.99731570 1.54888383 6.88752714
9.61730475 3.94848162 6.88269398
9.61501062 8.75435979 6.87634778
8.24290399 6.36405811 6.83188480
6.84583850 8.75360079 6.88165478
10.99922495 6.35222085 6.87434955
8.38629429 3.51862248 9.66852283
8.28831619 5.35514961 8.86361964
5.53491176 4.89451734 9.61249554
4.69454473 6.19775652 9.60059335
7.59828529 5.26532867 9.63464394
4.73623855 5.30446674 9.21257194
8.50570829 3.28319415 10.62575623
6.39971500 4.39275421 11.52559921
7.80507699 4.63813856 11.20889451
--------------------------------------------------------------------------------------------------------
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 4615 (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 : 9000
total energy-change (2. order) : 0.4225904E+04 (-0.2538852E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14359.212086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005073 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739604
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -404328.32470390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92415789
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00179112
eigenvalues EBANDS = 2473.21401178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.90399786 eV
energy without entropy = 4225.90578898 energy(sigma->0) = 4225.90459490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4330322E+04 (-0.3928209E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14359.212086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005073 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739604
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -404328.32470390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92415789
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00108015
eigenvalues EBANDS = -1857.11040480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.41754745 eV
energy without entropy = -104.41862760 energy(sigma->0) = -104.41790750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3219203E+03 (-0.3016244E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14359.212086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005073 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739604
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -404328.32470390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92415789
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00677577
eigenvalues EBANDS = -2179.03642046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.33786749 eV
energy without entropy = -426.34464326 energy(sigma->0) = -426.34012608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8505369E+01 (-0.8403166E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14359.212086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005073 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739604
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -404328.32470390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92415789
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00999142
eigenvalues EBANDS = -2187.54500503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84323641 eV
energy without entropy = -434.85322783 energy(sigma->0) = -434.84656689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.2958309E+00 (-0.2949224E+00)
number of electron 674.0000009 magnetization 69.7821990
augmentation part 188.7003116 magnetization 54.6646876
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14359.212086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99031E+01 rms(broyden)= 0.99027E+01
rms(prec ) = 0.99715E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739604
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -404328.32470390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92415789
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01004199
eigenvalues EBANDS = -2187.84088654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.13906734 eV
energy without entropy = -435.14910934 energy(sigma->0) = -435.14241468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9676
total energy-change (2. order) : 0.5734977E+02 (-0.1145036E+02)
number of electron 674.0000010 magnetization 66.5581051
augmentation part 198.5268150 magnetization 47.9496370
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.144769 electrons x Angstroem
Tr[quadrupol] -14349.876917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000613 eV
added-field ion interaction 1.242548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67983E+01 rms(broyden)= 0.67981E+01
rms(prec ) = 0.70136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
1.0505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.89425803
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403596.74395108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.41284148
PAW double counting = 52029.49832781 -50320.66843431
entropy T*S EENTRO = 0.00159099
eigenvalues EBANDS = -2781.76693419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.78929781 eV
energy without entropy = -377.79088880 energy(sigma->0) = -377.78982814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10087
total energy-change (2. order) :-0.1470518E+03 (-0.1831398E+02)
number of electron 674.0000010 magnetization 63.7254688
augmentation part 193.4741561 magnetization 52.4045093
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.271773 electrons x Angstroem
Tr[quadrupol] -14370.624947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.150987 eV
added-field ion interaction -39.832972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94955E+01 rms(broyden)= 0.94953E+01
rms(prec ) = 0.11039E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
1.3740 0.3302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.66836531
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -404374.77773667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48769536
PAW double counting = 57007.06040652 -55343.14619308
entropy T*S EENTRO = -0.01284972
eigenvalues EBANDS = -2050.70381795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524.84112675 eV
energy without entropy = -524.82827704 energy(sigma->0) = -524.83684351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.7230901E+02 (-0.8356101E+01)
number of electron 674.0000010 magnetization 62.3240377
augmentation part 199.4790856 magnetization 48.8639399
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.345474 electrons x Angstroem
Tr[quadrupol] -14364.056668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.160942 eV
added-field ion interaction 69.117416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68184E+01 rms(broyden)= 0.68178E+01
rms(prec ) = 0.86122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7901
1.6446 0.4856 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.60879751
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403853.66264698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.09182154
PAW double counting = 60008.01501875 -58377.70097200
entropy T*S EENTRO = -0.01019011
eigenvalues EBANDS = -2579.45695372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.53212154 eV
energy without entropy = -452.52193142 energy(sigma->0) = -452.52872483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.7992624E+01 (-0.4231099E+01)
number of electron 674.0000009 magnetization 60.2037150
augmentation part 200.3455148 magnetization 48.8984961
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.065666 electrons x Angstroem
Tr[quadrupol] -14352.683288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.124833 eV
added-field ion interaction -54.708700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66225E+01 rms(broyden)= 0.66220E+01
rms(prec ) = 0.92422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
2.0269 0.7141 0.3013 0.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.81879048
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403662.69907141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.56150060
PAW double counting = 60899.62899585 -59278.52215952
entropy T*S EENTRO = -0.01151411
eigenvalues EBANDS = -2629.89904261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53949726 eV
energy without entropy = -444.52798314 energy(sigma->0) = -444.53565922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) : 0.4822193E+02 (-0.4335571E+01)
number of electron 674.0000010 magnetization 58.0463381
augmentation part 201.2191373 magnetization 40.2448645
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.083885 electrons x Angstroem
Tr[quadrupol] -14365.895948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034370 eV
added-field ion interaction 35.174298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43774E+01 rms(broyden)= 0.43771E+01
rms(prec ) = 0.52219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7493
2.2387 0.7753 0.3642 0.2615 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.79225171
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403894.36295769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.84338078
PAW double counting = 61789.85653328 -60176.23507312
entropy T*S EENTRO = 0.00710867
eigenvalues EBANDS = -2432.80180971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.31756260 eV
energy without entropy = -396.32467127 energy(sigma->0) = -396.31993216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9611
total energy-change (2. order) : 0.1881728E+02 (-0.7827248E+00)
number of electron 674.0000010 magnetization 57.0305705
augmentation part 200.9714506 magnetization 41.7359938
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.163167 electrons x Angstroem
Tr[quadrupol] -14365.483708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000779 eV
added-field ion interaction 4.321446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27103E+01 rms(broyden)= 0.27102E+01
rms(prec ) = 0.30647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
1.9655 0.8064 0.8064 0.2863 0.2863 0.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.97299032
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403956.32103181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.27616896
PAW double counting = 62362.57927168 -60752.22930785
entropy T*S EENTRO = 0.01030299
eigenvalues EBANDS = -2318.37168196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.50028420 eV
energy without entropy = -377.51058719 energy(sigma->0) = -377.50371853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) : 0.2419653E+01 (-0.5185614E+00)
number of electron 674.0000010 magnetization 56.0334749
augmentation part 201.0277953 magnetization 40.7536710
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.116219 electrons x Angstroem
Tr[quadrupol] -14363.016881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction 0.997501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21276E+01 rms(broyden)= 0.21275E+01
rms(prec ) = 0.24578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6674
1.8882 0.8757 0.8757 0.3917 0.2656 0.2656 0.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.64942924
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403914.75606395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65599320
PAW double counting = 61771.59016807 -60152.95070183
entropy T*S EENTRO = -0.01011762
eigenvalues EBANDS = -2363.84234221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.08063163 eV
energy without entropy = -375.07051400 energy(sigma->0) = -375.07725909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.1171984E+00 (-0.2250421E+00)
number of electron 674.0000010 magnetization 54.7369978
augmentation part 200.8704709 magnetization 38.6582325
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.030041 electrons x Angstroem
Tr[quadrupol] -14362.459986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -0.347470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13487E+01 rms(broyden)= 0.13486E+01
rms(prec ) = 0.14200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
1.9620 0.9153 0.9153 0.6264 0.2778 0.2778 0.1094 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30482717
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403905.35845502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.66711161
PAW double counting = 61698.73494396 -60078.36316121
entropy T*S EENTRO = -0.00173384
eigenvalues EBANDS = -2371.52996933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.96343319 eV
energy without entropy = -374.96169934 energy(sigma->0) = -374.96285524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) :-0.2593713E+01 (-0.1086162E+00)
number of electron 674.0000010 magnetization 53.1798571
augmentation part 200.8523230 magnetization 37.0253564
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.213541 electrons x Angstroem
Tr[quadrupol] -14362.355541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001334 eV
added-field ion interaction -3.107071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11582E+01 rms(broyden)= 0.11581E+01
rms(prec ) = 0.12542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
1.9989 0.9727 0.9727 0.6146 0.1094 0.3117 0.3117 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.54391839
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403912.35145973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.29339242
PAW double counting = 61830.58242782 -60211.06527095
entropy T*S EENTRO = -0.01535105
eigenvalues EBANDS = -2361.12780705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.55714667 eV
energy without entropy = -377.54179562 energy(sigma->0) = -377.55202966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.4462626E+01 (-0.1049995E+00)
number of electron 674.0000010 magnetization 50.5786271
augmentation part 200.7617000 magnetization 34.2785260
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.227889 electrons x Angstroem
Tr[quadrupol] -14362.612148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001519 eV
added-field ion interaction -3.315844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11249E+01 rms(broyden)= 0.11248E+01
rms(prec ) = 0.12661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6801
2.0173 1.1246 1.1246 0.6415 0.6415 0.3893 0.2746 0.2746 0.1094 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33496027
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403928.98240612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.56828780
PAW double counting = 61880.75889148 -60261.06890088
entropy T*S EENTRO = 0.00109422
eigenvalues EBANDS = -2346.21470266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.01977241 eV
energy without entropy = -382.02086663 energy(sigma->0) = -382.02013715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11564
total energy-change (2. order) :-0.6075274E+01 (-0.2524588E+00)
number of electron 674.0000010 magnetization 47.6844008
augmentation part 200.4375770 magnetization 32.1590330
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.033591 electrons x Angstroem
Tr[quadrupol] -14363.337093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -0.488758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98319E+00 rms(broyden)= 0.98316E+00
rms(prec ) = 0.10326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7287
2.0387 1.3869 1.3869 0.9480 0.5740 0.5740 0.1094 0.2802 0.2802 0.2321
0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16353247
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403962.12158462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.04378121
PAW double counting = 61832.08899705 -60210.77257865
entropy T*S EENTRO = 0.00167905
eigenvalues EBANDS = -2320.08187644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.09504646 eV
energy without entropy = -388.09672551 energy(sigma->0) = -388.09560614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11137
total energy-change (2. order) :-0.4990367E+01 (-0.1418626E+00)
number of electron 674.0000010 magnetization 46.0559243
augmentation part 200.2332482 magnetization 31.2028119
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.093169 electrons x Angstroem
Tr[quadrupol] -14363.803087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction 1.911589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83987E+00 rms(broyden)= 0.83985E+00
rms(prec ) = 0.89769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7122
2.0472 1.4229 1.4229 1.0200 0.5344 0.5344 0.4578 0.1094 0.2775 0.2775
0.2392 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56365801
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403984.00335597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.98015370
PAW double counting = 61772.11715469 -60149.45115032
entropy T*S EENTRO = -0.00208096
eigenvalues EBANDS = -2303.87279589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.08541327 eV
energy without entropy = -393.08333231 energy(sigma->0) = -393.08471962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.1177618E+01 (-0.3746247E-01)
number of electron 674.0000010 magnetization 43.3887494
augmentation part 200.1823248 magnetization 28.8455101
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.057027 electrons x Angstroem
Tr[quadrupol] -14363.751651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 0.999909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71525E+00 rms(broyden)= 0.71524E+00
rms(prec ) = 0.74559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
2.0148 2.0148 1.0273 1.0273 0.7447 0.7447 0.5727 0.1094 0.2780 0.2780
0.2826 0.2281 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65213753
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403986.55674442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.43692726
PAW double counting = 61739.54354797 -60116.36066769
entropy T*S EENTRO = -0.00287602
eigenvalues EBANDS = -2301.55835979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.26303169 eV
energy without entropy = -394.26015567 energy(sigma->0) = -394.26207302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.2917277E+01 (-0.7301542E-01)
number of electron 674.0000010 magnetization 41.4190023
augmentation part 200.1652415 magnetization 27.7162468
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.004379 electrons x Angstroem
Tr[quadrupol] -14363.601477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.063716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65061E+00 rms(broyden)= 0.65060E+00
rms(prec ) = 0.68837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7306
2.1844 2.1844 0.9477 0.9477 0.8449 0.8449 0.5439 0.3824 0.1094 0.2800
0.2800 0.2535 0.2034 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71603895
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403984.73218319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.63072787
PAW double counting = 61652.93796749 -60028.65646527
entropy T*S EENTRO = -0.00614916
eigenvalues EBANDS = -2304.65324928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.18030911 eV
energy without entropy = -397.17415995 energy(sigma->0) = -397.17825939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11137
total energy-change (2. order) :-0.2120548E+01 (-0.4322572E-01)
number of electron 674.0000010 magnetization 40.6496506
augmentation part 200.1497138 magnetization 27.7266093
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.017533 electrons x Angstroem
Tr[quadrupol] -14363.697192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.673624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58943E+00 rms(broyden)= 0.58942E+00
rms(prec ) = 0.61332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
2.1801 2.1801 0.9711 0.9711 0.8759 0.8759 0.4596 0.4596 0.1094 0.2832
0.2832 0.2488 0.2488 0.2156 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97869061
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403985.30504688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.12320560
PAW double counting = 61606.54115781 -59981.69627373
entropy T*S EENTRO = -0.01650774
eigenvalues EBANDS = -2304.50908639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.30085725 eV
energy without entropy = -399.28434950 energy(sigma->0) = -399.29535467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10500
total energy-change (2. order) :-0.7096958E+00 (-0.7940401E-02)
number of electron 674.0000010 magnetization 38.0407249
augmentation part 200.1464050 magnetization 25.4749491
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.021901 electrons x Angstroem
Tr[quadrupol] -14363.795592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.102797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56622E+00 rms(broyden)= 0.56622E+00
rms(prec ) = 0.58218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7608
2.2574 2.2574 1.1702 1.1702 1.0035 1.0035 0.5458 0.5458 0.5719 0.1094
0.2789 0.2789 0.3125 0.2479 0.2027 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54951257
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403986.07992550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.53415368
PAW double counting = 61607.10752863 -59982.31293913
entropy T*S EENTRO = -0.02060026
eigenvalues EBANDS = -2303.37128653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.01055306 eV
energy without entropy = -399.98995280 energy(sigma->0) = -400.00368630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12126
total energy-change (2. order) :-0.2162686E+01 (-0.4854869E-01)
number of electron 674.0000010 magnetization 32.9867672
augmentation part 200.1278136 magnetization 21.5546605
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.022473 electrons x Angstroem
Tr[quadrupol] -14364.162555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.265716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54575E+00 rms(broyden)= 0.54574E+00
rms(prec ) = 0.55987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8247
3.4326 2.0116 1.4130 1.4130 0.9551 0.9551 0.6775 0.6131 0.6131 0.1094
0.3467 0.2794 0.2794 0.2649 0.2394 0.2020 0.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.38659258
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403989.88382774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.79235818
PAW double counting = 61618.92922870 -59994.49980251
entropy T*S EENTRO = -0.02025756
eigenvalues EBANDS = -2299.46053370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.17323858 eV
energy without entropy = -402.15298102 energy(sigma->0) = -402.16648606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13871
total energy-change (2. order) :-0.3723982E+01 (-0.1459961E+00)
number of electron 674.0000010 magnetization 27.6111729
augmentation part 200.0710150 magnetization 18.0623417
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.028468 electrons x Angstroem
Tr[quadrupol] -14364.493995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.433491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53925E+00 rms(broyden)= 0.53923E+00
rms(prec ) = 0.57201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
5.0735 2.0981 1.5130 1.5130 0.9131 0.9131 0.7541 0.6519 0.6519 0.4790
0.1094 0.2786 0.2786 0.3184 0.2534 0.2316 0.2030 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21880919
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403989.79372409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.86698609
PAW double counting = 61587.25093078 -59963.05904578
entropy T*S EENTRO = -0.01384110
eigenvalues EBANDS = -2299.95033962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.89722106 eV
energy without entropy = -405.88337996 energy(sigma->0) = -405.89260736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14044
total energy-change (2. order) :-0.3635798E+01 (-0.1358684E+00)
number of electron 674.0000010 magnetization 22.6243654
augmentation part 199.9935565 magnetization 15.2602530
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.046069 electrons x Angstroem
Tr[quadrupol] -14364.590995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -1.907389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62562E+00 rms(broyden)= 0.62560E+00
rms(prec ) = 0.67974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9836
6.8361 2.1082 1.5801 1.5801 0.9450 0.9450 0.6676 0.6676 0.6932 0.5101
0.1094 0.3526 0.2792 0.2792 0.2692 0.2531 0.2156 0.2029 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74487242
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403978.42136373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87922574
PAW double counting = 61506.40198064 -59882.09464125
entropy T*S EENTRO = -0.02494767
eigenvalues EBANDS = -2311.60114895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.53301930 eV
energy without entropy = -409.50807164 energy(sigma->0) = -409.52470342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13352
total energy-change (2. order) :-0.1966225E+01 (-0.8462720E-01)
number of electron 674.0000010 magnetization 21.2533507
augmentation part 199.9897732 magnetization 16.1095070
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.065457 electrons x Angstroem
Tr[quadrupol] -14364.577693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction -2.514832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59286E+00 rms(broyden)= 0.59285E+00
rms(prec ) = 0.63350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9534
7.0757 2.1006 1.5981 1.5981 0.9632 0.9632 0.6852 0.6852 0.6502 0.4049
0.4049 0.1094 0.2800 0.2800 0.2714 0.2627 0.2180 0.2039 0.1984 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13736569
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403962.73180425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.06832999
PAW double counting = 61444.37321196 -59820.27107613
entropy T*S EENTRO = -0.02822027
eigenvalues EBANDS = -2326.63005451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.49924405 eV
energy without entropy = -411.47102378 energy(sigma->0) = -411.48983730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10586
total energy-change (2. order) :-0.7466434E+00 (-0.6061581E-02)
number of electron 674.0000010 magnetization 22.4310304
augmentation part 199.9832423 magnetization 18.0306495
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.068866 electrons x Angstroem
Tr[quadrupol] -14364.564278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction -2.440299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59793E+00 rms(broyden)= 0.59793E+00
rms(prec ) = 0.63556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9366
6.9627 2.0994 1.5522 1.5522 0.9332 0.9332 0.5774 0.6490 0.6490 0.6672
0.5148 0.5148 0.1094 0.2794 0.2794 0.3092 0.2588 0.2362 0.2026 0.2114
0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21188561
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403957.48607726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29846740
PAW double counting = 61436.20948111 -59812.30780002
entropy T*S EENTRO = -0.02367029
eigenvalues EBANDS = -2331.73117744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.24588741 eV
energy without entropy = -412.22221712 energy(sigma->0) = -412.23799732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) : 0.1591968E+00 (-0.2884676E-02)
number of electron 674.0000010 magnetization 25.0802635
augmentation part 199.9923670 magnetization 19.9352006
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.062942 electrons x Angstroem
Tr[quadrupol] -14364.636621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -2.042604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55781E+00 rms(broyden)= 0.55781E+00
rms(prec ) = 0.58950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9627
6.7219 1.8670 2.0661 1.5167 1.5167 0.9216 0.9216 0.6902 0.6902 0.6454
0.5999 0.5999 0.1094 0.3550 0.2789 0.2789 0.3127 0.2540 0.2408 0.2028
0.2115 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.60960305
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403962.75701199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47367668
PAW double counting = 61445.78916689 -59821.74261778
entropy T*S EENTRO = -0.02963559
eigenvalues EBANDS = -2327.01287531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08669058 eV
energy without entropy = -412.05705500 energy(sigma->0) = -412.07681206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) : 0.3140603E+00 (-0.7134862E-02)
number of electron 674.0000010 magnetization 27.6670108
augmentation part 199.9910501 magnetization 20.9500066
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.061547 electrons x Angstroem
Tr[quadrupol] -14364.744773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -1.997330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51476E+00 rms(broyden)= 0.51476E+00
rms(prec ) = 0.54517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
6.6038 3.1585 2.0361 1.5056 1.5056 0.9530 0.9530 0.6654 0.6654 0.6972
0.6972 0.6394 0.4134 0.1094 0.2790 0.2790 0.3211 0.2619 0.2619 0.2377
0.2113 0.2027 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65488275
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403970.86964113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.89543986
PAW double counting = 61482.70782440 -59858.78169648
entropy T*S EENTRO = -0.02675276
eigenvalues EBANDS = -2318.93569037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77263025 eV
energy without entropy = -411.74587749 energy(sigma->0) = -411.76371267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10964
total energy-change (2. order) : 0.3276702E-01 (-0.5482421E-02)
number of electron 674.0000010 magnetization 33.0712642
augmentation part 200.0042393 magnetization 24.9989359
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.067559 electrons x Angstroem
Tr[quadrupol] -14364.766906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -2.393983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49811E+00 rms(broyden)= 0.49811E+00
rms(prec ) = 0.52792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
6.4715 5.8496 1.9783 1.5091 1.5091 1.0908 1.0908 0.7678 0.7678 0.6583
0.6583 0.5914 0.5595 0.1094 0.3568 0.2791 0.2791 0.3058 0.2562 0.2397
0.2116 0.2027 0.1778 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25820657
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403973.47607019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.07762929
PAW double counting = 61519.55920669 -59896.01593418
entropy T*S EENTRO = -0.01662480
eigenvalues EBANDS = -2315.70928008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73986324 eV
energy without entropy = -411.72323844 energy(sigma->0) = -411.73432164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13427
total energy-change (2. order) : 0.2803083E+00 (-0.1980834E-01)
number of electron 674.0000010 magnetization 33.3155888
augmentation part 200.0458211 magnetization 23.4369044
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.072367 electrons x Angstroem
Tr[quadrupol] -14364.759343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -2.348448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62595E+00 rms(broyden)= 0.62594E+00
rms(prec ) = 0.64190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0351
6.5399 5.4853 1.9831 1.5024 1.5024 1.0896 1.0896 0.7691 0.7691 0.6588
0.6588 0.6018 0.5552 0.1094 0.3554 0.2791 0.2791 0.3057 0.2561 0.2398
0.2116 0.2027 0.1778 0.1862 0.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30372174
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403969.43643399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75127885
PAW double counting = 61583.45988817 -59960.96102137
entropy T*S EENTRO = -0.00706060
eigenvalues EBANDS = -2319.15293121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45955495 eV
energy without entropy = -411.45249435 energy(sigma->0) = -411.45720142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.9812543E-01 (-0.4680707E-03)
number of electron 674.0000010 magnetization 23.9892316
augmentation part 200.0467588 magnetization 14.0644483
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.076437 electrons x Angstroem
Tr[quadrupol] -14364.748717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction -2.708593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63656E+00 rms(broyden)= 0.63656E+00
rms(prec ) = 0.65272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9940
7.7412 2.3141 1.9608 1.5052 1.5017 1.5017 1.1500 1.1500 0.7671 0.7671
0.6691 0.6691 0.6707 0.5816 0.1094 0.3786 0.2790 0.2790 0.3132 0.2725
0.2526 0.2394 0.2114 0.2027 0.1780 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94355994
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403969.73241333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.66943548
PAW double counting = 61586.19189948 -59963.70714122
entropy T*S EENTRO = -0.00676623
eigenvalues EBANDS = -2318.49925797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55768038 eV
energy without entropy = -411.55091415 energy(sigma->0) = -411.55542497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16034
total energy-change (2. order) :-0.1487367E+01 (-0.4765895E-01)
number of electron 674.0000010 magnetization 15.7036928
augmentation part 200.0796413 magnetization 8.8561353
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.063807 electrons x Angstroem
Tr[quadrupol] -14364.174988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction -2.261045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50284E+00 rms(broyden)= 0.50282E+00
rms(prec ) = 0.51716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
12.2191 2.1929 2.1929 1.9569 1.6130 1.6130 1.2742 1.2742 0.7909 0.7909
0.6526 0.6526 0.6255 0.6255 0.5015 0.1094 0.3511 0.2790 0.2790 0.3112
0.2704 0.2567 0.2392 0.2114 0.2027 0.1795 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39115896
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403935.68000855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66001456
PAW double counting = 61492.30002467 -59869.70934090
entropy T*S EENTRO = -0.02548629
eigenvalues EBANDS = -2352.56441345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04504752 eV
energy without entropy = -413.01956123 energy(sigma->0) = -413.03655209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16122
total energy-change (2. order) :-0.3279561E+00 (-0.3516299E-01)
number of electron 674.0000010 magnetization 9.3181091
augmentation part 200.0962562 magnetization 6.4273001
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.027035 electrons x Angstroem
Tr[quadrupol] -14363.516209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.716009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61856E+00 rms(broyden)= 0.61854E+00
rms(prec ) = 0.62766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
15.1680 2.1977 2.1977 1.9940 1.6373 1.6373 1.2917 1.2917 0.7798 0.7798
0.6672 0.6672 0.6016 0.6016 0.4716 0.1094 0.3595 0.3595 0.2790 0.2790
0.3015 0.2607 0.2406 0.2406 0.2027 0.2115 0.1789 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93629350
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403898.40458615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93371192
PAW double counting = 61433.38145676 -59811.15345907
entropy T*S EENTRO = -0.01005707
eigenvalues EBANDS = -2390.63936697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37300362 eV
energy without entropy = -413.36294654 energy(sigma->0) = -413.36965126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15099
total energy-change (2. order) :-0.1014811E+01 (-0.1637430E-01)
number of electron 674.0000010 magnetization 6.3602349
augmentation part 200.1091230 magnetization 5.0411560
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.004141 electrons x Angstroem
Tr[quadrupol] -14363.043120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.109686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43642E+00 rms(broyden)= 0.43641E+00
rms(prec ) = 0.44627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
16.2453 2.1831 2.1831 2.0202 1.6507 1.6507 1.2743 1.2743 0.7622 0.7622
0.6908 0.6908 0.5606 0.5606 0.4509 0.4509 0.1094 0.3636 0.2791 0.2791
0.3045 0.2634 0.2413 0.2413 0.2115 0.2027 0.1779 0.1770 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54263680
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403875.62844362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76026749
PAW double counting = 61392.92119170 -59770.74136284
entropy T*S EENTRO = 0.01693415
eigenvalues EBANDS = -2413.84204140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38781424 eV
energy without entropy = -414.40474839 energy(sigma->0) = -414.39345896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12076
total energy-change (2. order) :-0.1326960E+00 (-0.3080502E-02)
number of electron 674.0000010 magnetization 6.2250500
augmentation part 200.1179323 magnetization 5.2265371
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.006897 electrons x Angstroem
Tr[quadrupol] -14362.799658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.182654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29618E+00 rms(broyden)= 0.29617E+00
rms(prec ) = 0.30545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
16.2397 2.1858 2.1858 2.0207 1.6503 1.6503 1.2733 1.2733 0.7611 0.7611
0.6899 0.6899 0.5618 0.5618 0.4417 0.4417 0.3659 0.1094 0.2791 0.2791
0.3040 0.2631 0.2401 0.2401 0.2027 0.2115 0.1781 0.1771 0.0500 0.1374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83497590
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403865.44593590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58003334
PAW double counting = 61374.67130820 -59752.42076512
entropy T*S EENTRO = 0.01333397
eigenvalues EBANDS = -2424.33646415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52051029 eV
energy without entropy = -414.53384426 energy(sigma->0) = -414.52495495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10347
total energy-change (2. order) : 0.5959203E-01 (-0.1833227E-03)
number of electron 674.0000010 magnetization 6.7502997
augmentation part 200.1173484 magnetization 5.7757587
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.008387 electrons x Angstroem
Tr[quadrupol] -14362.767040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.222120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28413E+00 rms(broyden)= 0.28413E+00
rms(prec ) = 0.29272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
16.6299 2.3984 2.3984 1.9314 1.6818 1.6818 1.2601 1.2601 0.7876 0.7876
0.7454 0.7454 0.6891 0.6891 0.6198 0.6198 0.5041 0.1094 0.3750 0.2790
0.2790 0.3421 0.3056 0.2612 0.2528 0.2395 0.2114 0.2027 0.1792 0.1771
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87444108
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403864.25941456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63856993
PAW double counting = 61374.76159474 -59752.50787506
entropy T*S EENTRO = 0.01253505
eigenvalues EBANDS = -2425.56377292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46091826 eV
energy without entropy = -414.47345331 energy(sigma->0) = -414.46509661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13297
total energy-change (2. order) :-0.1837202E+00 (-0.1568202E-02)
number of electron 674.0000010 magnetization 4.5049496
augmentation part 200.1383005 magnetization 3.5472482
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.027634 electrons x Angstroem
Tr[quadrupol] -14362.417443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.484529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26368E+00 rms(broyden)= 0.26367E+00
rms(prec ) = 0.26834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
19.3312 2.1919 2.1919 1.9203 1.9203 1.7301 1.2691 1.2691 1.0485 1.0485
0.7374 0.7374 0.6833 0.6833 0.6086 0.6086 0.5186 0.5186 0.1094 0.3582
0.2790 0.2790 0.3120 0.2906 0.2540 0.2540 0.2392 0.2114 0.2027 0.1792
0.1771 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13682992
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403852.22288330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38311574
PAW double counting = 61402.47256836 -59780.59392212
entropy T*S EENTRO = 0.01487880
eigenvalues EBANDS = -2437.41822933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64463846 eV
energy without entropy = -414.65951726 energy(sigma->0) = -414.64959806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14860
total energy-change (2. order) :-0.6411743E+00 (-0.3641220E-02)
number of electron 674.0000010 magnetization 2.2161625
augmentation part 200.1819533 magnetization 1.6064465
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.057416 electrons x Angstroem
Tr[quadrupol] -14361.602085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 0.321489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14923E+00 rms(broyden)= 0.14923E+00
rms(prec ) = 0.15552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
21.1533 2.1384 2.1384 1.9162 1.9162 1.7455 1.4465 1.4465 1.0341 1.0341
0.7857 0.7857 0.6797 0.6797 0.6395 0.6395 0.5995 0.5042 0.1094 0.3728
0.3459 0.2790 0.2790 0.3089 0.2692 0.2582 0.2471 0.2399 0.2114 0.2027
0.1793 0.1771 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97371580
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403823.79788300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56490119
PAW double counting = 61422.45605134 -59801.08440363
entropy T*S EENTRO = 0.00461717
eigenvalues EBANDS = -2464.98581507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28581272 eV
energy without entropy = -415.29042989 energy(sigma->0) = -415.28735178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14134
total energy-change (2. order) :-0.4249264E+00 (-0.2331402E-02)
number of electron 674.0000010 magnetization 1.2705209
augmentation part 200.2015730 magnetization 1.1040037
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.078031 electrons x Angstroem
Tr[quadrupol] -14361.012950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 0.204105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12157E+00 rms(broyden)= 0.12157E+00
rms(prec ) = 0.13138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
21.5657 2.2351 2.2351 1.8857 1.8857 1.7639 1.4756 1.4756 1.0442 1.0442
0.8222 0.8222 0.6722 0.6722 0.6429 0.6429 0.6326 0.4525 0.4525 0.1094
0.3595 0.2790 0.2790 0.3112 0.2758 0.2657 0.2524 0.2399 0.2115 0.2027
0.2012 0.1792 0.1770 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85624992
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403804.22179153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04821525
PAW double counting = 61418.51292857 -59797.21233266
entropy T*S EENTRO = -0.00123912
eigenvalues EBANDS = -2484.27577299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71073909 eV
energy without entropy = -415.70949998 energy(sigma->0) = -415.71032606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12780
total energy-change (2. order) :-0.2400259E+00 (-0.1212605E-02)
number of electron 674.0000010 magnetization 1.3852673
augmentation part 200.2066799 magnetization 1.4157253
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.110841 electrons x Angstroem
Tr[quadrupol] -14360.843635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000359 eV
added-field ion interaction 4.258445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85757E-01 rms(broyden)= 0.85754E-01
rms(prec ) = 0.92027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
21.4797 2.3111 2.3111 1.8737 1.8737 1.7032 1.5597 1.5597 1.0978 1.0978
0.8425 0.8425 0.6883 0.6883 0.6071 0.6071 0.6568 0.5745 0.5745 0.1094
0.3703 0.2790 0.2790 0.3393 0.3085 0.2870 0.2539 0.2511 0.2391 0.2114
0.2027 0.1792 0.1770 0.1664 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.91040853
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403791.93062128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77060435
PAW double counting = 61418.12258896 -59796.79740345
entropy T*S EENTRO = -0.00120398
eigenvalues EBANDS = -2500.60814156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95076496 eV
energy without entropy = -415.94956097 energy(sigma->0) = -415.95036363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12840
total energy-change (2. order) :-0.3003343E+00 (-0.1723029E-02)
number of electron 674.0000010 magnetization 1.3048334
augmentation part 200.2048420 magnetization 1.3115033
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.130080 electrons x Angstroem
Tr[quadrupol] -14360.541743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000495 eV
added-field ion interaction 7.326261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72843E-01 rms(broyden)= 0.72841E-01
rms(prec ) = 0.84027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
21.9774 2.5945 2.5945 1.8596 1.8596 1.4780 1.4780 1.4291 1.4291 0.9014
0.9014 0.9212 0.9212 0.7443 0.7443 0.6345 0.6345 0.5529 0.5529 0.4743
0.1094 0.3700 0.2790 0.2790 0.3274 0.3069 0.2705 0.2555 0.2503 0.2395
0.2114 0.2027 0.1793 0.1771 0.1660 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.97808894
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403779.45881246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46337654
PAW double counting = 61428.14724158 -59806.78144586
entropy T*S EENTRO = -0.00141831
eigenvalues EBANDS = -2516.18113315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25109926 eV
energy without entropy = -416.24968094 energy(sigma->0) = -416.25062649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13706
total energy-change (2. order) :-0.5427478E-01 (-0.3113613E-02)
number of electron 674.0000010 magnetization 0.7805654
augmentation part 200.2087206 magnetization 0.7860696
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.137999 electrons x Angstroem
Tr[quadrupol] -14359.786396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000557 eV
added-field ion interaction 8.184019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75556E-01 rms(broyden)= 0.75554E-01
rms(prec ) = 0.78106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
22.5917 2.5190 2.5190 1.8715 1.8715 1.8246 1.8246 1.3365 1.3365 0.9483
0.9483 0.7673 0.7673 0.8126 0.8126 0.6522 0.6522 0.6013 0.6013 0.5087
0.3988 0.1094 0.3492 0.2790 0.2790 0.3095 0.2895 0.2669 0.2393 0.2536
0.2503 0.2114 0.2027 0.1792 0.1771 0.1663 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.83578520
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403756.80551070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36650560
PAW double counting = 61442.54323313 -59821.18507980
entropy T*S EENTRO = -0.00181149
eigenvalues EBANDS = -2539.64149945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30537404 eV
energy without entropy = -416.30356254 energy(sigma->0) = -416.30477021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11617
total energy-change (2. order) :-0.3686980E-01 (-0.6665602E-03)
number of electron 674.0000010 magnetization 0.4100741
augmentation part 200.2108295 magnetization 0.4917501
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.141161 electrons x Angstroem
Tr[quadrupol] -14359.453302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000583 eV
added-field ion interaction 8.371505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60717E-01 rms(broyden)= 0.60717E-01
rms(prec ) = 0.61976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
23.0144 2.5214 2.5214 2.2075 1.8881 1.8881 1.7336 1.3790 1.3790 1.0089
1.0089 0.8210 0.8210 0.8821 0.7012 0.7012 0.6652 0.6055 0.6055 0.5265
0.5265 0.1094 0.3665 0.2790 0.2790 0.3384 0.3099 0.2870 0.2027 0.2114
0.2393 0.2556 0.2514 0.2485 0.1792 0.1771 0.1663 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.02324592
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403746.25072673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30736938
PAW double counting = 61436.80205421 -59815.36441867
entropy T*S EENTRO = -0.00141719
eigenvalues EBANDS = -2550.44135424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34224384 eV
energy without entropy = -416.34082665 energy(sigma->0) = -416.34177144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.9670423E-01 (-0.4669800E-03)
number of electron 674.0000010 magnetization 0.2583905
augmentation part 200.2107889 magnetization 0.3796386
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.137884 electrons x Angstroem
Tr[quadrupol] -14359.229809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000556 eV
added-field ion interaction 8.177161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55201E-01 rms(broyden)= 0.55200E-01
rms(prec ) = 0.58581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
23.2154 3.0742 2.4895 2.4895 1.9021 1.9021 1.6399 1.4684 1.4684 1.1056
1.1056 0.8514 0.8514 0.7172 0.7172 0.7571 0.6139 0.6139 0.6440 0.6440
0.5233 0.1094 0.3924 0.3652 0.2790 0.2790 0.3324 0.3063 0.2792 0.2027
0.2114 0.2538 0.2538 0.2394 0.2437 0.1792 0.1771 0.1663 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.82892802
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403739.34800800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20659238
PAW double counting = 61427.01455049 -59805.44203946
entropy T*S EENTRO = -0.00065105
eigenvalues EBANDS = -2557.28132392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43894807 eV
energy without entropy = -416.43829702 energy(sigma->0) = -416.43873105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12415
total energy-change (2. order) :-0.7034909E-01 (-0.1201585E-02)
number of electron 674.0000010 magnetization 0.0989263
augmentation part 200.2092117 magnetization 0.2081923
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.125585 electrons x Angstroem
Tr[quadrupol] -14358.740492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction 7.073116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48069E-01 rms(broyden)= 0.48069E-01
rms(prec ) = 0.51598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
23.3476 4.6851 2.2448 2.2448 1.8965 1.8965 1.8157 1.4839 1.4839 1.2347
1.2347 0.8821 0.8821 0.7640 0.7640 0.7191 0.7191 0.6262 0.6262 0.6675
0.5326 0.5326 0.1094 0.3775 0.3557 0.2790 0.2790 0.3124 0.3066 0.2773
0.2027 0.2114 0.2548 0.2519 0.2392 0.2427 0.1792 0.1771 0.1663 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.72497780
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403726.22200145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13076450
PAW double counting = 61423.25391603 -59801.53636674
entropy T*S EENTRO = -0.00043458
eigenvalues EBANDS = -2569.44315619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50929716 eV
energy without entropy = -416.50886258 energy(sigma->0) = -416.50915230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12224
total energy-change (2. order) :-0.1053463E+00 (-0.8291794E-03)
number of electron 674.0000010 magnetization -0.1150105
augmentation part 200.2054090 magnetization -0.0187163
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.110435 electrons x Angstroem
Tr[quadrupol] -14358.318773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction 5.560823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37145E-01 rms(broyden)= 0.37144E-01
rms(prec ) = 0.40883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
23.5915 6.1113 2.3922 2.3922 1.8896 1.8896 1.9712 1.3892 1.3892 1.2451
1.2451 0.9331 0.9331 0.8156 0.8156 0.7494 0.7494 0.6166 0.6166 0.6512
0.5471 0.5471 0.1094 0.4009 0.3734 0.2790 0.2790 0.3439 0.3086 0.3010
0.2769 0.2027 0.2114 0.2541 0.2517 0.2393 0.2425 0.1792 0.1771 0.1663
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.21278987
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403715.14134529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01216871
PAW double counting = 61422.84528033 -59801.05249509
entropy T*S EENTRO = -0.00036503
eigenvalues EBANDS = -2579.07368046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61464350 eV
energy without entropy = -416.61427847 energy(sigma->0) = -416.61452182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11672
total energy-change (2. order) :-0.1125163E+00 (-0.4928773E-03)
number of electron 674.0000010 magnetization -0.1687500
augmentation part 200.2047609 magnetization -0.0678224
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.098432 electrons x Angstroem
Tr[quadrupol] -14358.065069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction 4.662737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26027E-01 rms(broyden)= 0.26027E-01
rms(prec ) = 0.28372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
23.7172 6.9397 2.5534 2.5534 1.8881 1.8881 1.9904 1.4046 1.4046 1.2388
1.2388 0.9770 0.9770 0.8346 0.8346 0.7304 0.7304 0.6136 0.6136 0.6623
0.5992 0.5992 0.4823 0.4433 0.1094 0.3603 0.2790 0.2790 0.3292 0.3071
0.2949 0.2728 0.2027 0.2114 0.2547 0.2521 0.2392 0.2421 0.1792 0.1771
0.1663 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.31477740
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403708.03597721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87418506
PAW double counting = 61423.79780437 -59802.00924633
entropy T*S EENTRO = -0.00053233
eigenvalues EBANDS = -2585.25117428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72715983 eV
energy without entropy = -416.72662751 energy(sigma->0) = -416.72698239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10740
total energy-change (2. order) :-0.5459340E-01 (-0.9916235E-04)
number of electron 674.0000010 magnetization -0.1811684
augmentation part 200.2051582 magnetization -0.0874584
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.087904 electrons x Angstroem
Tr[quadrupol] -14358.009993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000226 eV
added-field ion interaction 3.901752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21058E-01 rms(broyden)= 0.21057E-01
rms(prec ) = 0.23545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
23.7330 7.9450 2.6562 2.6562 1.8884 1.8884 2.0110 1.4258 1.4258 1.3251
1.3251 1.0208 1.0208 0.8275 0.8275 0.7480 0.7480 0.6721 0.6721 0.6313
0.6313 0.6460 0.5028 0.5028 0.1094 0.3594 0.3594 0.2790 0.2790 0.3229
0.3047 0.2945 0.2027 0.2114 0.2731 0.2542 0.2523 0.2393 0.2420 0.1792
0.1771 0.1663 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.55384894
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403706.95113529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80803028
PAW double counting = 61425.91052817 -59804.15985908
entropy T*S EENTRO = -0.00079282
eigenvalues EBANDS = -2585.52537691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78175323 eV
energy without entropy = -416.78096041 energy(sigma->0) = -416.78148896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10849
total energy-change (2. order) :-0.6233409E-01 (-0.7471694E-04)
number of electron 674.0000010 magnetization -0.1972732
augmentation part 200.2056073 magnetization -0.1183056
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.076363 electrons x Angstroem
Tr[quadrupol] -14357.980233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction 3.161639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18233E-01 rms(broyden)= 0.18233E-01
rms(prec ) = 0.21048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
23.6824 9.4010 2.7314 2.7314 1.8886 1.8886 2.0000 1.4228 1.4228 1.5105
1.5105 1.0574 1.0574 0.8281 0.8281 0.7558 0.7558 0.7533 0.7533 0.6236
0.6236 0.5979 0.5553 0.5553 0.1094 0.3824 0.3668 0.2790 0.2790 0.3360
0.3060 0.3000 0.2808 0.2027 0.2114 0.2636 0.2545 0.2528 0.2392 0.2420
0.1792 0.1771 0.1677 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81379145
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403706.82472379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74226112
PAW double counting = 61429.05668761 -59807.34919891
entropy T*S EENTRO = -0.00093809
eigenvalues EBANDS = -2584.86497018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84408733 eV
energy without entropy = -416.84314924 energy(sigma->0) = -416.84377463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11149
total energy-change (2. order) :-0.7045185E-01 (-0.7298400E-04)
number of electron 674.0000010 magnetization -0.1968388
augmentation part 200.2060706 magnetization -0.1340891
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.064462 electrons x Angstroem
Tr[quadrupol] -14357.965908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction 2.476592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13404E-01 rms(broyden)= 0.13404E-01
rms(prec ) = 0.14412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
23.4520 10.4408 2.7170 1.6584 1.6584 1.9217 1.9217 1.4392 1.4392 1.4500
0.9431 0.9431 0.8376 0.8376 0.6340 0.6340 0.5677 0.5677 0.5634 0.5155
0.4089 0.4089 0.3620 0.3262 0.3262 0.3272 0.3073 0.1652 0.1668 0.1716
0.1776 0.1938 0.2068 0.2124 0.2745 0.2378 0.2432 0.2551 0.2551 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.12879361
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403707.20553751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67644930
PAW double counting = 61430.96078157 -59809.28401554
entropy T*S EENTRO = -0.00111823
eigenvalues EBANDS = -2583.77289585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91453918 eV
energy without entropy = -416.91342095 energy(sigma->0) = -416.91416644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.1358470E-01 (-0.2249191E-04)
number of electron 674.0000010 magnetization -0.1396694
augmentation part 200.2058644 magnetization -0.0854365
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.059997 electrons x Angstroem
Tr[quadrupol] -14357.977739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 2.305045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11928E-01 rms(broyden)= 0.11928E-01
rms(prec ) = 0.12216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
23.3784 10.9573 2.7155 1.6780 1.6780 1.9863 1.9863 1.6247 1.6247 1.0004
1.0004 0.8402 0.8402 0.8412 0.8412 0.6561 0.6561 0.5868 0.5868 0.5141
0.4233 0.4233 0.3624 0.3624 0.3225 0.3225 0.3225 0.3088 0.1628 0.1664
0.1692 0.1775 0.1902 0.2056 0.2124 0.2770 0.2377 0.2543 0.2543 0.2452
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.95726355
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403707.83924224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67040574
PAW double counting = 61429.54624180 -59807.86171659
entropy T*S EENTRO = -0.00108010
eigenvalues EBANDS = -2582.98299951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92812388 eV
energy without entropy = -416.92704378 energy(sigma->0) = -416.92776385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9945
total energy-change (2. order) :-0.2589171E-02 (-0.1118819E-04)
number of electron 674.0000010 magnetization -0.0776969
augmentation part 200.2071240 magnetization -0.0354435
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.056139 electrons x Angstroem
Tr[quadrupol] -14357.988877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction 2.156804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80400E-02 rms(broyden)= 0.80398E-02
rms(prec ) = 0.82365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
23.1990 11.3629 2.6872 1.6864 1.6864 2.0798 2.0798 1.6768 1.6768 1.0624
1.0624 0.8417 0.8417 0.9055 0.9055 0.6653 0.6653 0.6141 0.6141 0.5212
0.5212 0.4113 0.4113 0.3617 0.3490 0.3222 0.3222 0.3194 0.3085 0.1670
0.1661 0.1777 0.1777 0.2005 0.2099 0.2099 0.2664 0.2537 0.2537 0.2384
0.2459 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80903508
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403708.33610269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66992144
PAW double counting = 61429.19168622 -59807.51875589
entropy T*S EENTRO = -0.00112948
eigenvalues EBANDS = -2582.32837121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93071305 eV
energy without entropy = -416.92958357 energy(sigma->0) = -416.93033656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9400
total energy-change (2. order) :-0.1275105E-02 (-0.7617881E-05)
number of electron 674.0000010 magnetization -0.0341907
augmentation part 200.2070487 magnetization -0.0061407
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.051273 electrons x Angstroem
Tr[quadrupol] -14358.001105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 1.816879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53905E-02 rms(broyden)= 0.53903E-02
rms(prec ) = 0.59195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
23.0362 11.7678 2.4986 2.4986 1.6960 1.6960 1.8809 1.6927 1.6927 1.1075
1.1075 0.9778 0.9778 0.8393 0.8393 0.8645 0.6561 0.6561 0.5754 0.5754
0.5237 0.4146 0.4146 0.3834 0.3602 0.3305 0.3185 0.3185 0.3079 0.1671
0.1661 0.1779 0.1779 0.2006 0.2100 0.2100 0.2919 0.2696 0.2551 0.2551
0.2381 0.2459 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46912550
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403709.18154157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67284203
PAW double counting = 61428.86320948 -59807.19573811
entropy T*S EENTRO = -0.00116837
eigenvalues EBANDS = -2581.14172059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93198815 eV
energy without entropy = -416.93081978 energy(sigma->0) = -416.93159870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8266
total energy-change (2. order) :-0.1972874E-02 (-0.5161622E-05)
number of electron 674.0000010 magnetization -0.0191056
augmentation part 200.2062486 magnetization -0.0035682
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.046888 electrons x Angstroem
Tr[quadrupol] -14358.017992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 1.521626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31301E-02 rms(broyden)= 0.31298E-02
rms(prec ) = 0.35340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
23.0036 11.9499 2.8559 2.2848 2.2848 1.6973 1.6973 1.6838 1.6838 1.5459
0.9848 0.9848 0.8491 0.8491 0.9216 0.9216 0.6340 0.6340 0.6218 0.6218
0.5529 0.5071 0.4048 0.4048 0.3640 0.3640 0.3225 0.3225 0.3284 0.3079
0.1655 0.1655 0.1715 0.1776 0.1949 0.2043 0.2107 0.2824 0.2715 0.2550
0.2550 0.2375 0.2436 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17388515
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403710.17647821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67566875
PAW double counting = 61428.52708338 -59806.86383674
entropy T*S EENTRO = -0.00118715
eigenvalues EBANDS = -2579.85209967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93396103 eV
energy without entropy = -416.93277387 energy(sigma->0) = -416.93356531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7635
total energy-change (2. order) :-0.1295572E-02 (-0.2712888E-05)
number of electron 674.0000010 magnetization -0.0247542
augmentation part 200.2058566 magnetization -0.0155260
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.043501 electrons x Angstroem
Tr[quadrupol] -14358.031885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 1.281918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24121E-02 rms(broyden)= 0.24118E-02
rms(prec ) = 0.27693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
15.0420 12.2271 2.9527 2.3270 2.3270 1.5432 1.5432 1.4863 1.4863 1.0375
0.8187 0.8187 0.9031 0.9031 0.6962 0.6962 0.5744 0.5744 0.4842 0.4842
0.4470 0.4145 0.4145 0.1462 0.1658 0.1699 0.1841 0.1771 0.2107 0.3455
0.3323 0.3083 0.3083 0.2822 0.2358 0.2674 0.2715 0.2539 0.2454 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93418582
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403711.02672440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67822078
PAW double counting = 61427.82555640 -59806.16275652
entropy T*S EENTRO = -0.00119553
eigenvalues EBANDS = -2578.76554662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93525660 eV
energy without entropy = -416.93406107 energy(sigma->0) = -416.93485809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7024
total energy-change (2. order) :-0.9512486E-03 (-0.1644009E-05)
number of electron 674.0000010 magnetization -0.0219749
augmentation part 200.2056737 magnetization -0.0137410
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.041164 electrons x Angstroem
Tr[quadrupol] -14358.041450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 1.090214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18471E-02 rms(broyden)= 0.18467E-02
rms(prec ) = 0.19629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
15.2249 12.3662 3.1708 2.3788 2.3788 1.5705 1.5705 1.5922 1.5922 0.8126
0.8126 0.9914 0.9914 0.8991 0.8991 0.7098 0.5893 0.5893 0.5737 0.4626
0.4626 0.4403 0.4142 0.1430 0.3746 0.1658 0.1698 0.1771 0.1841 0.2107
0.3323 0.3127 0.3127 0.2979 0.2827 0.2358 0.2684 0.2640 0.2536 0.2456
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74248829
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403711.71322446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68095812
PAW double counting = 61427.26000890 -59805.59599758
entropy T*S EENTRO = -0.00118358
eigenvalues EBANDS = -2577.89226101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93620785 eV
energy without entropy = -416.93502427 energy(sigma->0) = -416.93581332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6817
total energy-change (2. order) :-0.7465436E-03 (-0.1009217E-05)
number of electron 674.0000010 magnetization -0.0139115
augmentation part 200.2056055 magnetization -0.0069196
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.039268 electrons x Angstroem
Tr[quadrupol] -14358.038441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 0.805677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17685E-02 rms(broyden)= 0.17682E-02
rms(prec ) = 0.19554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
15.4015 12.4122 3.4112 2.4929 2.3101 1.5454 1.5454 1.7148 1.7148 1.0701
1.0701 0.8081 0.8081 0.9032 0.9032 0.6581 0.6581 0.5868 0.5868 0.4638
0.4638 0.4838 0.3941 0.3941 0.1366 0.3400 0.3400 0.1658 0.1695 0.1820
0.1771 0.2106 0.3115 0.3064 0.2875 0.2846 0.2327 0.2679 0.2631 0.2508
0.2458 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.45795536
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403712.16722858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68175845
PAW double counting = 61426.98561561 -59805.32256767
entropy T*S EENTRO = -0.00118367
eigenvalues EBANDS = -2577.15430736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93695439 eV
energy without entropy = -416.93577072 energy(sigma->0) = -416.93655984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6368
total energy-change (2. order) :-0.4216447E-03 (-0.5410996E-06)
number of electron 674.0000010 magnetization -0.0091687
augmentation part 200.2055342 magnetization -0.0040861
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.038491 electrons x Angstroem
Tr[quadrupol] -14358.025953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 0.445211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10688E-02 rms(broyden)= 0.10682E-02
rms(prec ) = 0.11251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
15.4437 12.4440 3.7146 2.5693 2.3455 1.5406 1.5406 1.7305 1.7305 1.1811
1.1811 0.8040 0.8040 0.9061 0.9061 0.7327 0.7327 0.5971 0.5971 0.5253
0.4622 0.4622 0.4613 0.4100 0.1412 0.3753 0.1659 0.1698 0.1816 0.1771
0.2102 0.3336 0.3240 0.3148 0.3035 0.2310 0.2839 0.2766 0.2674 0.2625
0.2484 0.2458 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09749152
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403712.45999263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68238358
PAW double counting = 61426.90051258 -59805.23834278
entropy T*S EENTRO = -0.00118918
eigenvalues EBANDS = -2576.50124260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93737604 eV
energy without entropy = -416.93618685 energy(sigma->0) = -416.93697964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5578
total energy-change (2. order) :-0.3537535E-03 (-0.3328292E-06)
number of electron 674.0000010 magnetization -0.0123233
augmentation part 200.2054620 magnetization -0.0085953
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.035987 electrons x Angstroem
Tr[quadrupol] -14358.099892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.812076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18212E-02 rms(broyden)= 0.18209E-02
rms(prec ) = 0.25603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
15.3597 12.4160 3.9426 2.5988 2.2849 1.5453 1.5453 1.8454 1.6818 1.4604
1.0350 0.9427 0.9427 0.8076 0.8076 0.8779 0.7128 0.5817 0.5817 0.0555
0.5104 0.5104 0.5441 0.4615 0.4097 0.4097 0.3730 0.1662 0.1678 0.1797
0.1769 0.2114 0.3338 0.3238 0.3165 0.2315 0.2954 0.2837 0.2761 0.2687
0.2584 0.2497 0.2470 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46436136
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403712.71786307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68300469
PAW double counting = 61426.86264607 -59805.20090900
entropy T*S EENTRO = -0.00119327
eigenvalues EBANDS = -2577.61078004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93772979 eV
energy without entropy = -416.93653652 energy(sigma->0) = -416.93733203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4287
total energy-change (2. order) :-0.2980993E-03 (-0.1547454E-06)
number of electron 674.0000010 magnetization -0.0060964
augmentation part 200.2054833 magnetization -0.0019561
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.034616 electrons x Angstroem
Tr[quadrupol] -14358.127048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 2.259482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15607E-02 rms(broyden)= 0.15603E-02
rms(prec ) = 0.22117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
11.0587 11.0587 4.0501 2.6314 1.6336 1.6336 2.1447 1.9089 1.5274 0.7972
0.7972 1.0550 0.8693 0.8063 0.8063 0.6962 0.6962 0.6367 0.0730 0.5317
0.4965 0.4965 0.4777 0.3822 0.3822 0.1798 0.1766 0.1662 0.1678 0.3376
0.3270 0.3176 0.2977 0.2289 0.2808 0.2605 0.2410 0.2454 0.2497 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91177028
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403712.82830868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68309820
PAW double counting = 61426.84263197 -59805.18136153
entropy T*S EENTRO = -0.00118986
eigenvalues EBANDS = -2577.94767174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93802789 eV
energy without entropy = -416.93683803 energy(sigma->0) = -416.93763127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5146
total energy-change (2. order) : 0.8341522E-05 (-0.1331860E-06)
number of electron 674.0000010 magnetization -0.0060964
augmentation part 200.2054833 magnetization -0.0019561
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.034383 electrons x Angstroem
Tr[quadrupol] -14358.141525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 2.449452 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.10174095
Ewald energy TEWEN = 353839.63237016
-Hartree energ DENC = -403712.95371886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68357260
PAW double counting = 61426.89599007 -59805.23572323
entropy T*S EENTRO = -0.00119214
eigenvalues EBANDS = -2578.01169241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93801955 eV
energy without entropy = -416.93682741 energy(sigma->0) = -416.93762217
--------------------------------------------------------------------------------------------------------
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 -73.9302 2 -73.9224 3 -73.9235 4 -73.9338 5 -73.9303
6 -73.9336 7 -73.9278 8 -73.9329 9 -73.9408 10 -73.9210
11 -73.9323 12 -73.9194 13 -73.9369 14 -73.9309 15 -73.9348
16 -73.9243 17 -74.4445 18 -74.4583 19 -74.4394 20 -74.4446
21 -74.4429 22 -74.4543 23 -74.4392 24 -74.4573 25 -74.4457
26 -74.4437 27 -74.4486 28 -74.4445 29 -74.4568 30 -74.4525
31 -74.4521 32 -74.4537 33 -74.4662 34 -74.4442 35 -74.4706
36 -74.4500 37 -74.4439 38 -74.4362 39 -74.4472 40 -74.4483
41 -74.4456 42 -74.4424 43 -74.4482 44 -74.4383 45 -74.4332
46 -74.4466 47 -74.4735 48 -74.4377 49 -73.9375 50 -73.9210
51 -73.9632 52 -73.9340 53 -73.9984 54 -73.9003 55 -73.9404
56 -73.9328 57 -73.9315 58 -73.9288 59 -73.9320 60 -73.9304
61 -73.9395 62 -73.9744 63 -73.9133 64 -73.9389 65 -40.4672
66 -39.6709 67 -39.5913 68 -40.0989 69 -76.6239 70 -76.3395
71 -76.7819 72 -75.8915 73 -94.9914
E-fermi : -0.2795 XC(G=0): -5.1124 alpha+bet : -5.3802
Fermi energy: -0.2795168524
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4124 1.00000
2 -20.9564 1.00000
3 -20.8057 1.00000
4 -20.2167 1.00000
5 -12.2006 1.00000
6 -9.8806 1.00000
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319 -0.4122 1.00057
320 -0.4101 1.00069
321 -0.4084 1.00081
322 -0.3062 0.88838
323 -0.2921 0.70581
324 -0.2485 0.07097
325 -0.2474 0.06175
326 -0.2440 0.03661
327 -0.2416 0.02168
328 -0.2389 0.00698
329 -0.2365 -0.00371
330 -0.2334 -0.01492
331 -0.2323 -0.01842
332 -0.2315 -0.02062
333 -0.2240 -0.03309
334 -0.2224 -0.03427
335 -0.2151 -0.03488
336 -0.1792 -0.00781
337 -0.1780 -0.00726
338 -0.1747 -0.00577
339 -0.0395 -0.00000
340 -0.0225 -0.00000
341 -0.0094 -0.00000
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343 -0.0002 -0.00000
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345 0.0029 -0.00000
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347 0.0182 -0.00000
348 0.0210 -0.00000
349 0.0245 -0.00000
350 0.0264 -0.00000
351 0.0298 -0.00000
352 0.0317 -0.00000
353 0.1054 -0.00000
354 0.3060 -0.00000
355 0.3084 -0.00000
356 0.3100 -0.00000
357 0.3338 -0.00000
358 0.3342 -0.00000
359 0.3359 -0.00000
360 0.3944 -0.00000
361 0.6637 -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) -37.72150
E6 (eV) : -19.9451
E8 (eV) : -17.7764
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65232 1353.65232 1353.65232
Ewald 389301.67756388747.95611************ -345.32539 -211.39718 -40.32463
Hartree399540.66592399119.18625************ -249.28984 -174.30417 14.34616
E(xc) -2990.94497 -2991.33118 -3009.34838 -0.38553 -0.21527 -0.28936
Local ************************807004.10222 576.20079 381.85544 17.01629
n-local 308.40822 301.91530 239.83294 1.98881 2.25053 0.40567
augment 3336.08170 3338.52746 3449.82569 0.36142 -0.94023 -0.36258
Kinetic 9864.05765 9877.05728 10141.75752 15.48365 3.74661 9.90278
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69252 -39.62499 -26.76950 0.02438 0.01718 -0.01962
-------------------------------------------------------------------------------------
Total -67.34804 -66.07656 -3.51731 -0.94172 1.01291 0.67471
in kB -34.89012 -34.23143 -1.82217 -0.48787 0.52474 0.34954
external pressure = -23.65 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
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.710E+00 -.229E-02 0.287E+04 0.698E+00 0.278E-01 -.287E+04 0.156E-01 -.274E-01 -.103E+01 -.215E-02 0.347E-04 -.121E-01
0.279E+00 -.630E+00 0.287E+04 -.270E+00 0.632E+00 -.287E+04 -.914E-02 0.537E-02 -.998E+00 0.152E-02 -.848E-02 -.136E-01
-.795E-01 -.817E+00 0.288E+04 0.103E+00 0.828E+00 -.287E+04 -.252E-01 -.982E-02 -.103E+01 0.303E-02 -.165E-02 -.114E-01
0.120E+01 -.184E+01 0.287E+04 -.119E+01 0.185E+01 -.287E+04 -.771E-02 -.563E-02 -.102E+01 0.630E-02 -.977E-02 -.167E-01
0.101E+01 0.153E+01 0.287E+04 -.103E+01 -.152E+01 -.287E+04 0.118E-01 -.242E-01 -.104E+01 0.178E-02 0.114E-01 -.160E-01
0.647E+00 0.134E+01 0.287E+04 -.638E+00 -.131E+01 -.287E+04 -.968E-02 -.266E-01 -.108E+01 0.159E-02 0.367E-02 -.199E-01
-.834E+00 0.228E+01 0.287E+04 0.847E+00 -.226E+01 -.287E+04 -.877E-02 -.322E-01 -.105E+01 -.228E-02 0.127E-01 -.146E-01
0.171E+01 0.827E+00 0.287E+04 -.170E+01 -.824E+00 -.287E+04 -.138E-01 -.506E-02 -.104E+01 0.524E-02 0.750E-03 -.188E-01
-.475E-01 -.205E+01 0.287E+04 0.534E-01 0.207E+01 -.287E+04 -.160E-02 -.374E-02 -.102E+01 -.194E-02 -.970E-02 -.181E-01
0.119E+00 -.148E+01 0.288E+04 -.143E+00 0.149E+01 -.287E+04 0.292E-01 -.132E-01 -.103E+01 -.293E-02 -.455E-02 -.149E-01
-.150E+01 -.763E+00 0.287E+04 0.149E+01 0.765E+00 -.287E+04 0.209E-01 0.598E-02 -.100E+01 -.588E-02 -.792E-02 -.163E-01
0.552E+00 -.203E+01 0.288E+04 -.549E+00 0.205E+01 -.288E+04 -.228E-02 -.128E-01 -.102E+01 0.205E-02 -.517E-02 -.156E-01
-.165E+01 0.149E+01 0.287E+04 0.165E+01 -.149E+01 -.287E+04 0.479E-02 -.246E-02 -.107E+01 -.528E-02 0.416E-02 -.194E-01
-.912E+00 0.153E+01 0.288E+04 0.926E+00 -.152E+01 -.287E+04 -.114E-01 -.253E-01 -.105E+01 0.678E-04 0.772E-02 -.169E-01
-.704E+00 0.116E+01 0.287E+04 0.705E+00 -.117E+01 -.287E+04 0.616E-03 0.738E-02 -.993E+00 -.155E-02 0.617E-03 -.190E-01
0.865E+00 0.756E+00 0.288E+04 -.874E+00 -.743E+00 -.288E+04 0.950E-02 -.202E-01 -.103E+01 0.424E-03 0.608E-02 -.172E-01
0.433E+00 -.197E+01 0.106E+04 -.431E+00 0.199E+01 -.106E+04 0.770E-02 -.130E-01 -.373E+00 -.771E-02 -.681E-02 -.460E-01
-.188E+01 0.473E+00 0.107E+04 0.188E+01 -.463E+00 -.107E+04 -.152E-03 -.227E-01 -.425E+00 -.449E-02 0.117E-01 -.411E-01
-.271E+01 -.244E+01 0.107E+04 0.271E+01 0.249E+01 -.107E+04 0.294E-02 -.406E-01 -.364E+00 -.106E-02 -.617E-02 -.401E-01
0.409E+01 0.666E+00 0.107E+04 -.407E+01 -.639E+00 -.107E+04 -.129E-01 -.336E-01 -.334E+00 -.322E-02 0.599E-02 -.481E-01
-.277E+00 0.149E+01 0.106E+04 0.275E+00 -.149E+01 -.106E+04 0.623E-02 0.716E-02 -.390E+00 -.482E-02 -.100E-01 -.443E-01
0.298E+01 0.412E+01 0.107E+04 -.294E+01 -.412E+01 -.107E+04 -.382E-01 0.187E-02 -.390E+00 -.136E-03 0.170E-02 -.467E-01
0.516E+00 -.157E+01 0.107E+04 -.503E+00 0.160E+01 -.106E+04 -.201E-01 -.153E-01 -.358E+00 0.632E-02 -.116E-01 -.416E-01
0.169E+01 0.229E+01 0.106E+04 -.162E+01 -.230E+01 -.106E+04 -.752E-01 -.354E-02 -.435E+00 0.231E-02 0.780E-02 -.425E-01
-.385E+01 0.571E+00 0.108E+04 0.382E+01 -.535E+00 -.108E+04 0.248E-01 -.477E-01 -.399E+00 0.448E-02 0.105E-01 -.401E-01
-.564E+00 -.573E+01 0.107E+04 0.562E+00 0.574E+01 -.107E+04 -.878E-02 -.578E-02 -.349E+00 0.100E-01 -.688E-02 -.430E-01
0.157E+01 0.777E+00 0.108E+04 -.157E+01 -.782E+00 -.108E+04 -.352E-02 -.558E-03 -.328E+00 0.322E-02 0.550E-02 -.484E-01
0.273E+01 -.528E+01 0.107E+04 -.273E+01 0.528E+01 -.107E+04 0.258E-02 0.586E-02 -.357E+00 -.127E-02 -.785E-02 -.485E-01
-.295E+01 0.368E+01 0.106E+04 0.295E+01 -.369E+01 -.106E+04 0.396E-02 -.160E-02 -.407E+00 -.276E-02 0.123E-01 -.401E-01
-.319E+00 0.551E+00 0.106E+04 0.309E+00 -.566E+00 -.106E+04 0.166E-01 0.202E-01 -.427E+00 -.541E-02 -.542E-02 -.452E-01
-.126E+01 0.537E+01 0.107E+04 0.121E+01 -.538E+01 -.107E+04 0.514E-01 0.452E-02 -.411E+00 0.591E-03 0.614E-02 -.445E-01
0.204E+00 -.284E+01 0.105E+04 -.199E+00 0.275E+01 -.105E+04 -.778E-02 0.949E-01 -.507E+00 0.392E-02 -.693E-02 -.434E-01
0.935E+01 0.175E+02 -.742E+03 -.933E+01 -.175E+02 0.741E+03 -.341E-01 -.330E-03 0.323E+00 0.557E-02 0.466E-02 -.398E-01
0.155E+02 -.514E+01 -.734E+03 -.155E+02 0.514E+01 0.734E+03 0.628E-02 -.286E-02 0.368E+00 0.175E-03 -.161E-03 -.440E-01
0.103E+02 0.968E+01 -.765E+03 -.104E+02 -.967E+01 0.765E+03 0.353E-01 -.126E-01 0.377E+00 -.348E-02 0.446E-02 -.421E-01
0.263E+01 -.330E+01 -.763E+03 -.264E+01 0.327E+01 0.763E+03 0.274E-01 0.328E-01 0.420E+00 -.112E-01 0.935E-03 -.434E-01
0.253E+01 0.140E+02 -.777E+03 -.250E+01 -.140E+02 0.777E+03 -.242E-01 0.789E-02 0.373E+00 -.265E-02 0.217E-03 -.414E-01
-.406E+01 -.551E+01 -.779E+03 0.407E+01 0.551E+01 0.779E+03 0.213E-02 0.767E-02 0.402E+00 -.102E-01 -.113E-01 -.455E-01
0.296E+01 0.600E+01 -.780E+03 -.296E+01 -.601E+01 0.780E+03 0.136E-02 0.244E-01 0.388E+00 -.123E-02 -.918E-02 -.438E-01
0.699E+01 -.615E+01 -.773E+03 -.697E+01 0.622E+01 0.773E+03 -.171E-01 -.595E-01 0.393E+00 -.636E-02 -.650E-02 -.447E-01
-.164E+02 -.683E+01 -.747E+03 0.164E+02 0.679E+01 0.746E+03 -.962E-02 0.309E-01 0.423E+00 -.336E-02 0.363E-02 -.400E-01
-.933E+01 0.144E+02 -.742E+03 0.942E+01 -.144E+02 0.742E+03 -.925E-01 0.618E-02 0.457E+00 0.392E-02 0.146E-01 -.357E-01
-.234E+01 -.835E+01 -.721E+03 0.231E+01 0.837E+01 0.721E+03 0.183E-01 -.146E-01 0.284E+00 0.143E-01 0.205E-02 -.393E-01
-.969E+01 0.571E+01 -.772E+03 0.966E+01 -.578E+01 0.772E+03 0.206E-01 0.551E-01 0.395E+00 -.609E-02 0.136E-01 -.370E-01
-.664E+01 -.162E+02 -.755E+03 0.663E+01 0.163E+02 0.755E+03 0.111E-02 -.603E-01 0.430E+00 0.686E-02 -.123E-01 -.430E-01
-.163E+01 -.203E+01 -.785E+03 0.160E+01 0.204E+01 0.785E+03 0.225E-01 -.515E-02 0.385E+00 0.502E-02 -.358E-02 -.394E-01
0.405E+01 -.198E+02 -.774E+03 -.406E+01 0.197E+02 0.774E+03 0.136E-02 0.110E+00 0.197E+00 0.975E-02 -.733E-02 -.416E-01
-.374E+01 0.598E+01 -.782E+03 0.375E+01 -.597E+01 0.782E+03 -.162E-01 -.113E-01 0.379E+00 -.110E-02 0.633E-02 -.381E-01
0.992E+01 0.590E+02 -.243E+04 -.982E+01 -.595E+02 0.243E+04 -.115E+00 0.482E+00 0.130E+01 0.103E-01 0.735E-02 -.143E-01
0.273E+02 0.596E+02 -.260E+04 -.272E+02 -.598E+02 0.260E+04 -.312E-01 0.139E+00 0.999E+00 0.252E-02 0.244E-02 -.107E-01
0.702E+02 0.563E+02 -.250E+04 -.706E+02 -.572E+02 0.250E+04 0.437E+00 0.843E+00 0.220E+01 0.157E-02 0.361E-02 -.106E-01
-.114E+02 0.666E+02 -.258E+04 0.114E+02 -.666E+02 0.258E+04 -.257E-01 0.252E-01 0.859E+00 0.179E-02 0.113E-01 -.104E-01
0.243E+02 -.826E+02 -.246E+04 -.240E+02 0.834E+02 0.245E+04 -.364E+00 -.811E+00 0.235E+01 0.970E-02 -.351E-02 -.119E-01
0.124E+02 -.252E+02 -.262E+04 -.125E+02 0.253E+02 0.262E+04 0.592E-01 -.889E-01 0.907E+00 0.268E-02 -.870E-03 -.790E-02
0.531E+02 -.263E+02 -.257E+04 -.535E+02 0.265E+02 0.257E+04 0.392E+00 -.233E+00 0.122E+01 -.484E-02 -.458E-02 -.119E-01
0.878E+01 0.799E+01 -.264E+04 -.880E+01 -.794E+01 0.264E+04 0.227E-01 -.495E-01 0.986E+00 -.466E-02 -.449E-02 -.117E-01
0.121E+02 0.163E+02 -.264E+04 -.122E+02 -.165E+02 0.264E+04 0.388E-01 0.108E+00 0.996E+00 -.203E-02 -.464E-03 -.113E-01
-.205E+01 0.126E+02 -.261E+04 0.194E+01 -.126E+02 0.261E+04 0.112E+00 0.157E-01 0.100E+01 -.813E-02 0.552E-02 -.128E-01
-.284E+02 0.181E+02 -.263E+04 0.284E+02 -.181E+02 0.262E+04 0.249E-01 0.158E-01 0.961E+00 -.232E-02 0.705E-02 -.890E-02
-.792E+02 0.234E+02 -.253E+04 0.793E+02 -.234E+02 0.253E+04 -.199E-01 0.616E-01 0.404E+00 -.381E-02 0.895E-02 -.164E-01
-.144E+02 -.249E+02 -.263E+04 0.144E+02 0.249E+02 0.263E+04 -.223E-01 -.318E-01 0.982E+00 -.307E-02 -.116E-01 -.164E-01
-.464E+02 -.803E+02 -.247E+04 0.468E+02 0.803E+02 0.247E+04 -.374E+00 0.269E-02 0.400E+00 0.437E-02 -.631E-02 -.194E-01
-.639E+01 -.553E+02 -.261E+04 0.646E+01 0.555E+02 0.261E+04 -.719E-01 -.126E+00 0.992E+00 0.500E-02 -.791E-02 -.126E-01
-.377E+02 -.283E+02 -.261E+04 0.377E+02 0.284E+02 0.261E+04 -.277E-01 -.273E-01 0.942E+00 -.940E-02 -.647E-02 -.179E-01
-.167E+02 0.207E+02 -.211E+03 0.161E+02 -.201E+02 0.204E+03 0.850E+00 -.170E+01 0.751E+01 0.268E-03 0.128E-03 0.450E-03
-.613E+02 -.217E+02 -.252E+03 0.649E+02 0.223E+02 0.248E+03 -.385E+01 -.612E+00 0.461E+01 0.295E-03 0.170E-03 -.219E-03
-.276E+02 0.340E+02 -.319E+03 0.342E+02 -.375E+02 0.322E+03 -.655E+01 0.357E+01 -.323E+01 0.268E-03 0.542E-04 0.873E-03
0.249E+02 -.901E+02 -.335E+03 -.256E+02 0.977E+02 0.339E+03 0.531E+00 -.762E+01 -.320E+01 -.450E-05 0.420E-03 0.129E-02
-.344E+02 -.169E+03 -.166E+04 0.565E+01 0.180E+03 0.166E+04 0.287E+02 -.982E+01 0.342E+01 0.165E-02 0.126E-02 0.210E-02
0.171E+03 -.353E+01 -.181E+04 -.200E+03 -.171E+02 0.179E+04 0.289E+02 0.208E+02 0.257E+02 0.642E-03 0.844E-03 0.563E-02
-.187E+03 0.264E+03 -.168E+04 0.206E+03 -.300E+03 0.170E+04 -.185E+02 0.356E+02 -.217E+02 0.184E-02 -.593E-03 0.613E-02
0.258E+03 0.530E+02 -.168E+04 -.305E+03 -.614E+02 0.169E+04 0.478E+02 0.833E+01 -.132E+02 -.525E-03 0.419E-03 0.723E-02
-.193E+03 -.126E+03 -.175E+04 0.197E+03 0.135E+03 0.177E+04 -.379E+01 -.865E+01 -.159E+02 0.158E-02 0.110E-02 0.643E-02
-----------------------------------------------------------------------------------------------
-.740E+02 -.401E+02 0.171E+02 0.114E-12 -.483E-12 0.318E-11 0.740E+02 0.401E+02 -.153E+02 0.554E-02 0.383E-02 -.180E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00190 6.36549 0.01884 0.001062 -0.001736 -0.006524
9.61865 8.76659 0.01645 0.001221 -0.000879 -0.003916
8.23232 6.36655 0.01780 0.001793 -0.000717 -0.006296
6.84469 8.76677 0.02600 0.002298 -0.001333 -0.002982
12.38722 3.96439 0.02016 0.000742 0.000200 -0.003377
11.00373 1.56242 0.03047 0.000829 0.000632 -0.003275
9.61781 3.96427 0.02107 0.001634 -0.000017 -0.004920
2.68857 1.56510 0.01927 0.002607 -0.001336 -0.006994
15.16056 8.76626 0.03174 0.002375 -0.000677 -0.001788
13.77246 6.36721 0.01647 0.002932 -0.000963 -0.002420
12.38750 8.76599 0.02376 0.001823 -0.000388 -0.002157
5.45940 6.36627 0.01550 0.002696 0.000058 -0.004962
8.23108 1.56276 0.02611 0.002110 0.000220 -0.004894
6.84679 3.96379 0.01928 0.002343 0.000046 -0.008052
5.45991 1.56288 0.02366 0.000079 -0.000871 -0.009722
4.07339 3.96416 0.01406 0.001461 -0.001010 -0.008477
12.38773 7.16063 2.31617 0.001725 -0.000279 -0.007024
11.00270 4.75740 2.31621 0.000503 -0.000952 -0.005956
9.61777 7.16390 2.31264 0.000731 -0.000296 -0.008431
13.77433 4.75996 2.30666 0.000762 -0.000779 -0.007350
11.00301 9.56094 2.32246 0.000067 0.001069 -0.007025
4.07552 2.36075 2.31529 -0.003670 -0.002246 -0.012375
8.23369 9.56480 2.31407 -0.001353 0.001633 -0.008507
12.39228 2.35735 2.32083 -0.002037 -0.001937 -0.009562
8.23089 4.76062 2.31159 -0.002583 -0.000700 -0.004906
6.84355 7.16066 2.31439 -0.000490 -0.001168 -0.003807
5.45845 4.75947 2.30573 -0.003297 -0.000487 -0.012033
15.16077 7.15871 2.31722 0.001744 -0.000191 -0.001994
9.61888 2.35599 2.32138 0.000073 0.001645 -0.003601
13.77365 9.56026 2.32603 0.001482 0.000228 -0.005565
6.84516 2.35872 2.31900 -0.000496 -0.001216 -0.012205
16.54722 9.55400 2.33453 0.000401 -0.001176 -0.005178
5.46003 3.15142 4.56732 -0.005325 -0.004394 -0.016788
4.06894 5.55258 4.55439 -0.001444 -0.001180 -0.001553
2.68198 3.15183 4.57025 -0.007254 -0.000890 -0.013496
12.38327 5.55053 4.56593 -0.001512 0.001407 -0.007157
6.84643 0.75618 4.58408 0.001011 0.000774 -0.009987
11.00206 7.95610 4.57801 -0.001006 -0.003797 -0.008560
4.07205 0.75716 4.57909 -0.000915 -0.002484 -0.010716
13.77323 7.96100 4.57613 -0.000857 -0.000516 -0.005140
9.61929 5.55240 4.56584 -0.007226 -0.001262 0.005030
8.23892 3.15143 4.57001 0.002803 0.002010 -0.000773
6.84353 5.55450 4.55856 -0.003941 0.002780 0.005760
11.00220 3.14795 4.57892 -0.010556 0.005753 0.005536
8.23068 7.96707 4.56305 0.000219 -0.013902 0.007005
1.29887 0.75345 4.58378 -0.003885 -0.001131 -0.009723
5.45870 7.94737 4.59324 -0.000727 -0.006596 0.003755
9.61792 0.75190 4.58879 -0.000725 -0.000379 -0.006835
6.84812 3.93456 6.84096 0.000434 -0.004625 -0.012761
5.45621 1.54330 6.88053 0.000571 -0.001233 -0.013011
4.05312 3.93378 6.83465 0.001045 -0.007468 -0.010791
8.23032 1.54769 6.88738 -0.000924 0.000112 -0.010414
5.45221 6.34234 6.85842 -0.004843 -0.015470 0.026033
15.15267 8.75328 6.88975 -0.003351 -0.001199 -0.008503
13.75145 6.35712 6.83999 -0.004087 -0.004756 -0.006019
12.38298 8.75502 6.88293 -0.001239 -0.002458 -0.010190
2.67904 1.54320 6.88022 -0.002799 -0.002418 -0.014136
12.37652 3.94855 6.87352 -0.005638 -0.002515 -0.010770
10.99732 1.54888 6.88753 -0.005396 0.006024 -0.012040
9.61730 3.94848 6.88269 -0.019834 0.016841 0.037632
9.61501 8.75436 6.87635 -0.004603 -0.004752 -0.012229
8.24290 6.36406 6.83188 0.000212 -0.047465 0.078981
6.84584 8.75360 6.88165 -0.000182 -0.008946 -0.011696
10.99922 6.35222 6.87435 -0.004675 -0.003161 -0.001639
8.38629 3.51862 9.66852 0.250419 -1.094770 -0.164134
8.28832 5.35515 8.86362 -0.212361 -0.031484 1.012869
5.53491 4.89452 9.61250 0.047217 0.074305 0.069151
4.69454 6.19776 9.60059 -0.086853 0.019356 0.114983
7.59829 5.26533 9.63464 -0.025727 0.579522 -0.207066
4.73624 5.30447 9.21257 -0.056611 0.140378 -0.009666
8.50571 3.28319 10.62576 0.046063 0.096310 -0.120060
6.39972 4.39275 11.52560 0.476038 -0.038153 0.083338
7.80508 4.63814 11.20889 -0.363103 0.377453 -0.527944
-----------------------------------------------------------------------------------
total drift: -0.000335 0.000152 0.004410
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6595207672 eV
energy without entropy= -454.6583286239 energy(sigma->0) = -454.65912339
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
3 0.374 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.791
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.835
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 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
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 7.836
29 0.365 0.273 7.196 7.835
30 0.366 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 7.196 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 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 7.198 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.198 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.198 7.836
49 0.374 0.215 7.215 7.804
50 0.375 0.214 7.204 7.793
51 0.368 0.213 7.211 7.791
52 0.376 0.215 7.202 7.793
53 0.361 0.215 7.204 7.781
54 0.374 0.212 7.207 7.793
55 0.376 0.214 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 0.218 7.207 7.801
61 0.376 0.215 7.202 7.793
62 0.381 0.224 7.212 7.817
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.202 7.793
65 1.146 0.663 0.368 2.178
66 1.081 0.608 0.299 1.989
67 1.154 0.646 0.350 2.149
68 1.177 0.627 0.352 2.156
69 0.151 0.631 0.000 0.782
70 0.147 0.639 0.000 0.787
71 0.151 0.631 0.000 0.783
72 0.154 0.625 0.000 0.779
73 0.524 0.670 0.095 1.289
--------------------------------------------------
tot 29.37 21.35 462.31 513.03
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): 5453.375
User time (sec): 4382.893
System time (sec): 1070.482
Elapsed time (sec): 5455.175
Maximum memory used (kb): 215132.
Average memory used (kb): N/A
Minor page faults: 124050
Major page faults: 0
Voluntary context switches: 3139