iterations/neb2_max2_image02_iter7_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 20:17:31
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 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 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
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 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 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 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78
19 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.79 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 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 42 2.77 31 2.77 27 2.77 19 2.78
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 2.79 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 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 2.78 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 30 2.77 29 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 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 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.78 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 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 62 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78
45 2.79 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78
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 19 2.76 26 2.76 39 2.76 62 2.77 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 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 2.77 32 2.77 34 2.77 53 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80
62 2.81
50 0.412 0.161 0.237- 61 2.76 56 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 2.77 54 2.78 63 2.78 49 2.78 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 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 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- 60 2.77 52 2.77 57 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 66 2.76 59 2.77 52 2.77 64 2.77 49 2.78 62 2.79 44 2.80
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.16 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.79 60 2.79
53 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.543 0.400 0.330- 69 1.23 71 1.37 66 1.80 73 1.96
66 0.464 0.567 0.302- 69 1.05 65 1.80 62 2.16 60 2.76
67 0.245 0.509 0.331- 70 0.98 68 1.56
68 0.101 0.645 0.330- 70 0.97 67 1.56
69 0.437 0.516 0.327- 66 1.05 65 1.23
70 0.151 0.551 0.317- 68 0.97 67 0.98
71 0.596 0.341 0.372- 65 1.37
72 0.348 0.458 0.398-
73 0.470 0.472 0.392- 65 1.96
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660861010 0.662969830 0.000637240
0.411068890 0.913022320 0.000558210
0.410989890 0.663080200 0.000593590
0.160829560 0.913052520 0.000876550
0.910854860 0.412892160 0.000681790
0.911145790 0.162714770 0.001047570
0.661061610 0.412870340 0.000707630
0.160993360 0.163028430 0.000685010
0.910929170 0.912996440 0.001071300
0.910655900 0.663142810 0.000556190
0.660837890 0.912961580 0.000806980
0.160889750 0.663049400 0.000516750
0.661044290 0.162745710 0.000891360
0.411143460 0.412817220 0.000642420
0.411082770 0.162774760 0.000822170
0.160974750 0.412863320 0.000478740
0.744452100 0.745795990 0.079724510
0.744713880 0.495487710 0.079685950
0.494472720 0.746125550 0.079575710
0.994522920 0.495761610 0.079393880
0.494573310 0.995787230 0.079936900
0.244701870 0.245924430 0.079718650
0.244536010 0.996257250 0.079620790
0.994969680 0.245571740 0.079887420
0.494519370 0.495791970 0.079512760
0.244369190 0.745789400 0.079614610
0.244471290 0.495686290 0.079333470
0.994629980 0.745597160 0.079734480
0.744880740 0.245388360 0.079883580
0.744482620 0.995715010 0.080054050
0.494596120 0.245669890 0.079817650
0.994934530 0.995113080 0.080336230
0.328331340 0.328220270 0.157202950
0.077818560 0.578331720 0.156738600
0.077827810 0.328294970 0.157335150
0.827911690 0.578118140 0.157162590
0.578146700 0.078749240 0.157794570
0.578027640 0.828688050 0.157573100
0.327856650 0.078931090 0.157618050
0.827732050 0.829172220 0.157506820
0.578583790 0.578336460 0.157038930
0.579002960 0.328205940 0.157231010
0.328000210 0.578557470 0.156779990
0.828630800 0.327786390 0.157536370
0.327358220 0.830079450 0.156944900
0.077913130 0.078557910 0.157774730
0.078424040 0.827895590 0.158017620
0.828336330 0.078347960 0.157943320
0.412506740 0.409887660 0.235224870
0.411752570 0.160735000 0.236854360
0.160622380 0.409905320 0.235292920
0.661759390 0.161234600 0.237038430
0.161348310 0.660891770 0.235855330
0.910900840 0.911695610 0.237146570
0.909301110 0.662176910 0.235452770
0.661009440 0.911866060 0.236926910
0.161272200 0.160814290 0.236840250
0.910790570 0.411304280 0.236598720
0.911339560 0.161308430 0.237076260
0.662216850 0.411095770 0.236551590
0.411329830 0.911953760 0.236686950
0.411883910 0.663412470 0.234762010
0.161536300 0.911865810 0.236864410
0.661349310 0.661664620 0.236598770
0.542957020 0.400177890 0.330082320
0.464345750 0.567391040 0.302070250
0.245324570 0.509250970 0.330598910
0.100824520 0.645094190 0.330251660
0.437249790 0.515553130 0.326839180
0.151087590 0.551382370 0.317411760
0.596360120 0.341087420 0.371858260
0.347856120 0.458298780 0.397549730
0.470148120 0.471553970 0.391745390
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66086101 0.66296983 0.00063724
0.41106889 0.91302232 0.00055821
0.41098989 0.66308020 0.00059359
0.16082956 0.91305252 0.00087655
0.91085486 0.41289216 0.00068179
0.91114579 0.16271477 0.00104757
0.66106161 0.41287034 0.00070763
0.16099336 0.16302843 0.00068501
0.91092917 0.91299644 0.00107130
0.91065590 0.66314281 0.00055619
0.66083789 0.91296158 0.00080698
0.16088975 0.66304940 0.00051675
0.66104429 0.16274571 0.00089136
0.41114346 0.41281722 0.00064242
0.41108277 0.16277476 0.00082217
0.16097475 0.41286332 0.00047874
0.74445210 0.74579599 0.07972451
0.74471388 0.49548771 0.07968595
0.49447272 0.74612555 0.07957571
0.99452292 0.49576161 0.07939388
0.49457331 0.99578723 0.07993690
0.24470187 0.24592443 0.07971865
0.24453601 0.99625725 0.07962079
0.99496968 0.24557174 0.07988742
0.49451937 0.49579197 0.07951276
0.24436919 0.74578940 0.07961461
0.24447129 0.49568629 0.07933347
0.99462998 0.74559716 0.07973448
0.74488074 0.24538836 0.07988358
0.74448262 0.99571501 0.08005405
0.49459612 0.24566989 0.07981765
0.99493453 0.99511308 0.08033623
0.32833134 0.32822027 0.15720295
0.07781856 0.57833172 0.15673860
0.07782781 0.32829497 0.15733515
0.82791169 0.57811814 0.15716259
0.57814670 0.07874924 0.15779457
0.57802764 0.82868805 0.15757310
0.32785665 0.07893109 0.15761805
0.82773205 0.82917222 0.15750682
0.57858379 0.57833646 0.15703893
0.57900296 0.32820594 0.15723101
0.32800021 0.57855747 0.15677999
0.82863080 0.32778639 0.15753637
0.32735822 0.83007945 0.15694490
0.07791313 0.07855791 0.15777473
0.07842404 0.82789559 0.15801762
0.82833633 0.07834796 0.15794332
0.41250674 0.40988766 0.23522487
0.41175257 0.16073500 0.23685436
0.16062238 0.40990532 0.23529292
0.66175939 0.16123460 0.23703843
0.16134831 0.66089177 0.23585533
0.91090084 0.91169561 0.23714657
0.90930111 0.66217691 0.23545277
0.66100944 0.91186606 0.23692691
0.16127220 0.16081429 0.23684025
0.91079057 0.41130428 0.23659872
0.91133956 0.16130843 0.23707626
0.66221685 0.41109577 0.23655159
0.41132983 0.91195376 0.23668695
0.41188391 0.66341247 0.23476201
0.16153630 0.91186581 0.23686441
0.66134931 0.66166462 0.23659877
0.54295702 0.40017789 0.33008232
0.46434575 0.56739104 0.30207025
0.24532457 0.50925097 0.33059891
0.10082452 0.64509419 0.33025166
0.43724979 0.51555313 0.32683918
0.15108759 0.55138237 0.31741176
0.59636012 0.34108742 0.37185826
0.34785612 0.45829878 0.39754973
0.47014812 0.47155397 0.39174539
position of ions in cartesian coordinates (Angst):
11.00203875 6.36552892 0.01851336
9.61877201 8.76641698 0.01621735
8.23235472 6.36658864 0.01724522
6.84456126 8.76670695 0.02546589
12.38740246 3.96439908 0.01980764
11.00378234 1.56231178 0.03043444
9.61784898 3.96418957 0.02055836
2.68865692 1.56532340 0.01990119
15.16052895 8.76616850 0.03112385
13.77244835 6.36718979 0.01615866
12.38759896 8.76583379 0.02344472
5.45934901 6.36629291 0.01501283
8.23110380 1.56260885 0.02589616
6.84673724 3.96367954 0.01866385
5.45996673 1.56288777 0.02388602
4.07339759 3.96412217 0.01390855
12.38794732 7.16078730 2.31618932
11.00327843 4.75744325 2.31506906
9.61827809 7.16395158 2.31186632
13.77440436 4.76007311 2.30658372
11.00338014 9.56108728 2.32235976
4.07625447 2.36125235 2.31601907
8.23384740 9.56560019 2.31317600
12.39244273 2.35786599 2.32092225
8.23108383 4.76036462 2.31003747
6.84354210 7.16072403 2.31299646
5.45824021 4.75934993 2.30482867
15.16054198 7.15887823 2.31647897
9.61871537 2.35610526 2.32081069
13.77369906 9.56039385 2.32576325
6.84539573 2.35880838 2.31889526
16.54709730 9.55461440 2.33396126
5.45964875 3.15141885 4.56712489
4.06871897 5.55287303 4.55363440
2.68275552 3.15213608 4.57096562
12.38374173 5.55082233 4.56595233
6.84639644 0.75611369 4.58431288
11.00232406 7.95667843 4.57787864
4.07246403 0.75785973 4.57918455
13.77345559 7.96132720 4.57595305
9.62067874 5.55291854 4.56235971
8.23874023 3.15128126 4.56794010
6.84370907 5.55504057 4.55483688
11.00401311 3.14725294 4.57681155
8.23089069 7.97003800 4.55962791
1.29929677 0.75427663 4.58373648
5.45887648 7.94906959 4.59079302
9.61799911 0.75226079 4.58863442
6.84561192 3.93555126 6.83384986
5.45608542 1.54330294 6.88119048
4.05309338 3.93572083 6.83582688
8.23065528 1.54809987 6.88653816
5.45247230 6.34557635 6.85216625
15.15300378 8.75367853 6.88967988
13.75207352 6.35791566 6.84047091
12.38342796 8.75531511 6.88329823
2.67947442 1.54406425 6.88078055
12.37788735 3.94915299 6.87376352
10.99813467 1.54880875 6.88763721
9.62081977 3.94715097 6.87239428
9.61574152 8.75615717 6.87632681
8.24410855 6.36977894 6.82040266
6.84581835 8.75531271 6.88148246
11.00021711 6.35299689 6.87376497
8.23807538 3.84232255 9.58968759
8.29345776 5.44782569 8.77586939
5.54289555 4.88959169 9.60469578
4.69387808 6.19389531 9.59460733
7.70568677 4.95010211 9.49546655
4.73165295 5.29411786 9.22157726
8.50258514 3.27496326 10.80337942
6.39720161 4.40037239 11.54977859
7.82652013 4.52764258 11.38114852
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4616 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4226386E+04 (-0.2538353E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14398.432033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006168 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847897
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -404091.54642797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85474899
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00262452
eigenvalues EBANDS = 2476.77655267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.38557383 eV
energy without entropy = 4226.38294931 energy(sigma->0) = 4226.38469899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4329255E+04 (-0.3926659E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14398.432033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006168 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847897
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -404091.54642797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85474899
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00237868
eigenvalues EBANDS = -1852.47813452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.86935921 eV
energy without entropy = -102.87173789 energy(sigma->0) = -102.87015210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3227414E+03 (-0.3022105E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14398.432033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006168 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847897
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -404091.54642797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85474899
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00483742
eigenvalues EBANDS = -2175.22202570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.61079165 eV
energy without entropy = -425.61562907 energy(sigma->0) = -425.61240412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8612442E+01 (-0.8481660E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14398.432033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006168 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847897
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -404091.54642797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85474899
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00450091
eigenvalues EBANDS = -2183.83413121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.22323367 eV
energy without entropy = -434.22773458 energy(sigma->0) = -434.22473397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2996155E+00 (-0.2987617E+00)
number of electron 674.0000009 magnetization 69.8525699
augmentation part 188.3811011 magnetization 53.8773450
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14398.432033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99174E+01 rms(broyden)= 0.99170E+01
rms(prec ) = 0.99907E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847897
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -404091.54642797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85474899
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00474112
eigenvalues EBANDS = -2184.13398694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52284919 eV
energy without entropy = -434.52759031 energy(sigma->0) = -434.52442956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9692
total energy-change (2. order) : 0.5080454E+02 (-0.1111490E+02)
number of electron 674.0000010 magnetization 67.0294403
augmentation part 199.1338669 magnetization 49.6980841
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.633735 electrons x Angstroem
Tr[quadrupol] -14386.434191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011749 eV
added-field ion interaction 5.415280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71266E+01 rms(broyden)= 0.71262E+01
rms(prec ) = 0.75817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9353
0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.05584116
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403284.04100529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.23659378
PAW double counting = 52030.53435061 -50322.25213283
entropy T*S EENTRO = 0.01523100
eigenvalues EBANDS = -2862.05486351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71831212 eV
energy without entropy = -383.73354312 energy(sigma->0) = -383.72338912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.3704557E+03 (-0.3893763E+02)
number of electron 674.0000009 magnetization 65.4390444
augmentation part 182.6227961 magnetization 49.0581440
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -5.943129 electrons x Angstroem
Tr[quadrupol] -14403.535085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.033317 eV
added-field ion interaction -103.980386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15086E+02 rms(broyden)= 0.15086E+02
rms(prec ) = 0.19678E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6148
1.0883 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.63860808
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -404050.01003519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.61032079
PAW double counting = 56106.18032026 -54433.17651161
entropy T*S EENTRO = 0.00033402
eigenvalues EBANDS = -2311.20476117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -754.17405188 eV
energy without entropy = -754.17438590 energy(sigma->0) = -754.17416322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10012
total energy-change (2. order) : 0.2607878E+03 (-0.9967126E+01)
number of electron 674.0000010 magnetization 62.7016072
augmentation part 196.0712631 magnetization 50.7261673
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.977072 electrons x Angstroem
Tr[quadrupol] -14401.410822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.114353 eV
added-field ion interaction 52.287159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90129E+01 rms(broyden)= 0.90126E+01
rms(prec ) = 0.10138E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
1.4149 0.3237 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.82511642
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403812.41377694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.98551120
PAW double counting = 58146.61123997 -56497.98791863
entropy T*S EENTRO = -0.00690459
eigenvalues EBANDS = -2421.18715979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.38621941 eV
energy without entropy = -493.37931482 energy(sigma->0) = -493.38391788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10223
total energy-change (2. order) : 0.6311269E+02 (-0.6826779E+01)
number of electron 674.0000010 magnetization 60.5175128
augmentation part 200.0971341 magnetization 50.9149823
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.722604 electrons x Angstroem
Tr[quadrupol] -14381.729595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015276 eV
added-field ion interaction -14.798592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61676E+01 rms(broyden)= 0.61675E+01
rms(prec ) = 0.83338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
1.6374 0.6447 0.3629 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.83844266
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403199.45502718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.67648644
PAW double counting = 60734.55759562 -59113.81168418
entropy T*S EENTRO = 0.02053623
eigenvalues EBANDS = -2880.88755318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.27353063 eV
energy without entropy = -430.29406686 energy(sigma->0) = -430.28037604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) : 0.5950334E+02 (-0.3217664E+01)
number of electron 674.0000010 magnetization 58.3645143
augmentation part 199.7614394 magnetization 42.6467236
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.248490 electrons x Angstroem
Tr[quadrupol] -14407.338052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.045601 eV
added-field ion interaction -33.018524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21873E+01 rms(broyden)= 0.21868E+01
rms(prec ) = 0.26150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7188
1.8523 0.6438 0.6438 0.3298 0.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.58818578
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403825.27250776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64451604
PAW double counting = 60805.18848779 -59177.60218043
entropy T*S EENTRO = -0.03209378
eigenvalues EBANDS = -2186.07227049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.77018991 eV
energy without entropy = -370.73809613 energy(sigma->0) = -370.75949198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10310
total energy-change (2. order) :-0.1975100E+01 (-0.1472815E+01)
number of electron 674.0000010 magnetization 56.8106555
augmentation part 201.2473592 magnetization 40.5788823
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.163642 electrons x Angstroem
Tr[quadrupol] -14402.479415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000783 eV
added-field ion interaction -4.816041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27135E+01 rms(broyden)= 0.27131E+01
rms(prec ) = 0.30770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
2.0964 0.6862 0.5052 0.5052 0.2972 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.83548684
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403661.72521407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77162651
PAW double counting = 61399.22259260 -59776.44399933
entropy T*S EENTRO = -0.00982565
eigenvalues EBANDS = -2374.18362956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.74528972 eV
energy without entropy = -372.73546407 energy(sigma->0) = -372.74201450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10096
total energy-change (2. order) :-0.1539861E+00 (-0.3545660E+00)
number of electron 674.0000010 magnetization 55.2086944
augmentation part 201.1478192 magnetization 37.5292145
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.309538 electrons x Angstroem
Tr[quadrupol] -14403.003662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002803 eV
added-field ion interaction 13.727531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21694E+01 rms(broyden)= 0.21693E+01
rms(prec ) = 0.27827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6835
2.1877 0.7347 0.5593 0.5593 0.1246 0.3094 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.37703871
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403680.09412509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.30206888
PAW double counting = 61867.31906365 -60248.13537509
entropy T*S EENTRO = 0.00459911
eigenvalues EBANDS = -2370.46021894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.89927581 eV
energy without entropy = -372.90387492 energy(sigma->0) = -372.90080885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10142
total energy-change (2. order) :-0.1729788E+01 (-0.2497440E+00)
number of electron 674.0000010 magnetization 53.5266493
augmentation part 200.8465100 magnetization 37.6051732
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.193245 electrons x Angstroem
Tr[quadrupol] -14399.986042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001093 eV
added-field ion interaction 7.417006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13990E+01 rms(broyden)= 0.13989E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6815
2.1230 0.7212 0.7212 0.6133 0.6133 0.1246 0.2675 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.06822428
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403648.48918494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.16179606
PAW double counting = 62216.41031904 -60600.11176226
entropy T*S EENTRO = -0.00161264
eigenvalues EBANDS = -2391.45451593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.62906345 eV
energy without entropy = -374.62745081 energy(sigma->0) = -374.62852590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) :-0.6832421E+01 (-0.1766388E+00)
number of electron 674.0000010 magnetization 52.2946850
augmentation part 200.7057329 magnetization 36.4413196
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.092637 electrons x Angstroem
Tr[quadrupol] -14397.669917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction 2.173546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16901E+01 rms(broyden)= 0.16900E+01
rms(prec ) = 0.20925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6534
2.0308 0.9243 0.9243 0.5227 0.5227 0.1247 0.2802 0.2755 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82560604
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403621.15950558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.53915215
PAW double counting = 62119.03859064 -60500.69955746
entropy T*S EENTRO = -0.00693740
eigenvalues EBANDS = -2418.78650561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.46148427 eV
energy without entropy = -381.45454687 energy(sigma->0) = -381.45917180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) :-0.1362042E+01 (-0.9862555E-01)
number of electron 674.0000010 magnetization 49.5797608
augmentation part 200.4794365 magnetization 33.5686123
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.125889 electrons x Angstroem
Tr[quadrupol] -14398.128887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction 2.202535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12513E+01 rms(broyden)= 0.12512E+01
rms(prec ) = 0.15572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7009
1.8233 1.3057 1.3057 0.5067 0.5067 0.5872 0.1247 0.3169 0.3169 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.85438259
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403643.36617598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.73197009
PAW double counting = 61929.92268745 -60308.54100447
entropy T*S EENTRO = -0.00433055
eigenvalues EBANDS = -2400.20872801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82352593 eV
energy without entropy = -382.81919539 energy(sigma->0) = -382.82208242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11409
total energy-change (2. order) :-0.6164096E+01 (-0.2160242E+00)
number of electron 674.0000010 magnetization 47.2683683
augmentation part 200.1973875 magnetization 32.2805943
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.321085 electrons x Angstroem
Tr[quadrupol] -14398.183291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003016 eV
added-field ion interaction 4.659666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11114E+01 rms(broyden)= 0.11113E+01
rms(prec ) = 0.12447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
1.9157 1.9157 1.0205 0.7245 0.5265 0.5265 0.1247 0.3177 0.3177 0.2483
0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.30896109
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403657.50123429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.47355381
PAW double counting = 61911.26626290 -60288.62065657
entropy T*S EENTRO = -0.00156288
eigenvalues EBANDS = -2391.70061889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98762188 eV
energy without entropy = -388.98605900 energy(sigma->0) = -388.98710092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.2843800E+01 (-0.7634315E-01)
number of electron 674.0000010 magnetization 45.7020519
augmentation part 200.1893789 magnetization 31.0313772
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.410665 electrons x Angstroem
Tr[quadrupol] -14398.381963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004934 eV
added-field ion interaction 19.437651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72039E+00 rms(broyden)= 0.72037E+00
rms(prec ) = 0.78341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
1.9713 1.9713 0.9177 0.7882 0.5475 0.5475 0.4939 0.1247 0.3012 0.2906
0.2906 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.08502834
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403647.48363890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.01363977
PAW double counting = 61963.42889581 -60341.20300174
entropy T*S EENTRO = -0.00270232
eigenvalues EBANDS = -2416.45731530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.83142141 eV
energy without entropy = -391.82871909 energy(sigma->0) = -391.83052063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) :-0.2290630E+01 (-0.2889586E-01)
number of electron 674.0000010 magnetization 43.5356940
augmentation part 200.2719243 magnetization 29.3979814
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.424198 electrons x Angstroem
Tr[quadrupol] -14397.959329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005264 eV
added-field ion interaction 23.875162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72638E+00 rms(broyden)= 0.72637E+00
rms(prec ) = 0.80854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
2.0392 2.0392 0.9148 0.9148 0.5526 0.5526 0.6077 0.4849 0.1247 0.3220
0.3220 0.2422 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.52220879
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403629.47893672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.20712216
PAW double counting = 61952.78120356 -60330.78837726
entropy T*S EENTRO = -0.00752692
eigenvalues EBANDS = -2439.14541824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.12205168 eV
energy without entropy = -394.11452476 energy(sigma->0) = -394.11954271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11135
total energy-change (2. order) :-0.2240057E+01 (-0.4577812E-01)
number of electron 674.0000010 magnetization 40.1057960
augmentation part 200.3406507 magnetization 26.8538766
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.432867 electrons x Angstroem
Tr[quadrupol] -14397.463557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005482 eV
added-field ion interaction 26.946076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74680E+00 rms(broyden)= 0.74680E+00
rms(prec ) = 0.85275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7558
2.4588 1.8014 1.2767 1.2767 0.5329 0.5329 0.6194 0.6194 0.1247 0.3126
0.3126 0.2540 0.2540 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.59290515
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403613.83452897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.74277689
PAW double counting = 61927.44245882 -60305.47463001
entropy T*S EENTRO = -0.01366667
eigenvalues EBANDS = -2458.60509652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.36210839 eV
energy without entropy = -396.34844171 energy(sigma->0) = -396.35755283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12063
total energy-change (2. order) :-0.2890935E+01 (-0.9244831E-01)
number of electron 674.0000010 magnetization 36.8419612
augmentation part 200.3545386 magnetization 24.8806774
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.488636 electrons x Angstroem
Tr[quadrupol] -14397.456358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006985 eV
added-field ion interaction 28.959835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64346E+00 rms(broyden)= 0.64346E+00
rms(prec ) = 0.69684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7745
2.6439 1.9387 1.4362 1.4362 0.5327 0.5327 0.6559 0.6559 0.1247 0.3691
0.2909 0.2909 0.2872 0.2162 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.60516078
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403609.57709845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.78102055
PAW double counting = 61875.81395920 -60253.49954346
entropy T*S EENTRO = -0.01523339
eigenvalues EBANDS = -2466.14898131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.25304313 eV
energy without entropy = -399.23780974 energy(sigma->0) = -399.24796534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11924
total energy-change (2. order) :-0.3051955E+01 (-0.7397628E-01)
number of electron 674.0000010 magnetization 30.2450998
augmentation part 200.2756302 magnetization 19.4135779
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.497553 electrons x Angstroem
Tr[quadrupol] -14397.777861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007242 eV
added-field ion interaction 29.488313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49697E+00 rms(broyden)= 0.49696E+00
rms(prec ) = 0.51222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
3.9076 2.4218 1.5558 1.5558 0.7307 0.7307 0.5375 0.5375 0.5584 0.1247
0.3269 0.3074 0.3074 0.2522 0.2065 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.13338109
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403614.93924913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.47442410
PAW double counting = 61807.21616164 -60184.25023056
entropy T*S EENTRO = -0.01473096
eigenvalues EBANDS = -2462.71242692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.30499780 eV
energy without entropy = -402.29026684 energy(sigma->0) = -402.30008748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13422
total energy-change (2. order) :-0.5552459E+01 (-0.2167202E+00)
number of electron 674.0000010 magnetization 25.1829282
augmentation part 200.0467217 magnetization 16.7402740
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.413138 electrons x Angstroem
Tr[quadrupol] -14398.453397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004993 eV
added-field ion interaction 18.322078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45722E+00 rms(broyden)= 0.45721E+00
rms(prec ) = 0.46792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9470
5.2096 2.4955 1.5786 1.5786 0.7605 0.7605 0.5372 0.5372 0.5153 0.4428
0.1247 0.3036 0.3036 0.2846 0.2582 0.2076 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.96939520
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403633.25704510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.14467066
PAW double counting = 61612.67583992 -59988.09618840
entropy T*S EENTRO = -0.01871515
eigenvalues EBANDS = -2436.06308713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.85745707 eV
energy without entropy = -407.83874192 energy(sigma->0) = -407.85121869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12586
total energy-change (2. order) :-0.2872454E+01 (-0.1071830E+00)
number of electron 674.0000010 magnetization 23.5836021
augmentation part 199.9361800 magnetization 17.3166317
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.289797 electrons x Angstroem
Tr[quadrupol] -14399.505557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002457 eV
added-field ion interaction 10.258124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48622E+00 rms(broyden)= 0.48620E+00
rms(prec ) = 0.49948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
5.2769 2.5245 1.5883 1.5883 0.7642 0.7642 0.5371 0.5371 0.4747 0.4747
0.1247 0.3036 0.3036 0.2687 0.2687 0.2080 0.2013 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.90797847
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403649.03428887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83757292
PAW double counting = 61481.53168613 -59856.18170124
entropy T*S EENTRO = -0.03075855
eigenvalues EBANDS = -2413.54807323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72991144 eV
energy without entropy = -410.69915289 energy(sigma->0) = -410.71965859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) :-0.7246880E+00 (-0.1218971E-01)
number of electron 674.0000010 magnetization 24.5226295
augmentation part 199.9028472 magnetization 19.0847109
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.213604 electrons x Angstroem
Tr[quadrupol] -14400.042357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001335 eV
added-field ion interaction 6.286440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48796E+00 rms(broyden)= 0.48796E+00
rms(prec ) = 0.49709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
5.1671 2.4434 1.5603 1.5603 0.5714 0.7663 0.7663 0.5370 0.5370 0.5202
0.5202 0.1247 0.3048 0.3048 0.2972 0.2638 0.2306 0.2070 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.93741638
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403657.18112825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20423449
PAW double counting = 61449.10330491 -59823.68817778
entropy T*S EENTRO = -0.03154706
eigenvalues EBANDS = -2401.58637511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45459948 eV
energy without entropy = -411.42305242 energy(sigma->0) = -411.44408380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10225
total energy-change (2. order) : 0.2316328E+00 (-0.2817323E-02)
number of electron 674.0000010 magnetization 27.1773876
augmentation part 199.9226853 magnetization 21.1885077
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.252983 electrons x Angstroem
Tr[quadrupol] -14399.580345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001872 eV
added-field ion interaction 6.690581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48652E+00 rms(broyden)= 0.48652E+00
rms(prec ) = 0.49718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
5.0942 2.3666 1.5011 1.5269 1.5269 0.7750 0.7750 0.5368 0.5368 0.5578
0.5578 0.1247 0.3085 0.3085 0.2993 0.2993 0.2505 0.2073 0.2073 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.34101962
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403651.22669240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41295299
PAW double counting = 61465.49265905 -59840.10262679
entropy T*S EENTRO = -0.03152345
eigenvalues EBANDS = -2407.89642866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22296670 eV
energy without entropy = -411.19144325 energy(sigma->0) = -411.21245889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11808
total energy-change (2. order) : 0.7224717E+00 (-0.1479981E-01)
number of electron 674.0000010 magnetization 30.8692629
augmentation part 199.9714883 magnetization 23.3074859
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.355205 electrons x Angstroem
Tr[quadrupol] -14398.509942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003691 eV
added-field ion interaction 10.453825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45529E+00 rms(broyden)= 0.45528E+00
rms(prec ) = 0.46597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
5.2680 3.1193 2.3392 1.5193 1.5193 0.8422 0.8422 0.5363 0.5363 0.6084
0.6084 0.5174 0.1247 0.3194 0.3054 0.3054 0.2640 0.2489 0.2074 0.1982
0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.10244531
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403634.47859097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14711951
PAW double counting = 61508.08483916 -59882.77776465
entropy T*S EENTRO = -0.02233006
eigenvalues EBANDS = -2428.34388622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50049498 eV
energy without entropy = -410.47816492 energy(sigma->0) = -410.49305163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12155
total energy-change (2. order) : 0.3429833E+00 (-0.1623982E-01)
number of electron 674.0000010 magnetization 35.7955944
augmentation part 200.0034147 magnetization 26.5951712
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.452087 electrons x Angstroem
Tr[quadrupol] -14397.364616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005979 eV
added-field ion interaction 13.305096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49540E+00 rms(broyden)= 0.49539E+00
rms(prec ) = 0.50901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0580
5.2308 5.4240 2.4158 1.5193 1.5193 0.9185 0.9185 0.5365 0.5365 0.6347
0.6347 0.5412 0.1247 0.3482 0.3043 0.3043 0.2945 0.2552 0.2367 0.2072
0.1975 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.95142793
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403615.71193356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73535648
PAW double counting = 61555.50611504 -59930.38310659
entropy T*S EENTRO = -0.00830955
eigenvalues EBANDS = -2450.03473437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15751168 eV
energy without entropy = -410.14920213 energy(sigma->0) = -410.15474183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12301
total energy-change (2. order) : 0.4793599E+00 (-0.1721433E-01)
number of electron 674.0000010 magnetization 26.0061728
augmentation part 200.0107455 magnetization 15.6245658
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.579173 electrons x Angstroem
Tr[quadrupol] -14395.657544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009813 eV
added-field ion interaction 15.317257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72555E+00 rms(broyden)= 0.72554E+00
rms(prec ) = 0.75024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
6.9778 2.3399 1.4816 1.4816 1.5841 1.5841 0.9376 0.9376 0.5365 0.5365
0.6425 0.6425 0.5997 0.1247 0.3441 0.3055 0.3055 0.3052 0.2556 0.2421
0.2073 0.1978 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.95975459
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403588.71543880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74449334
PAW double counting = 61575.50975666 -59950.23548025
entropy T*S EENTRO = -0.00112531
eigenvalues EBANDS = -2479.72778495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67815177 eV
energy without entropy = -409.67702646 energy(sigma->0) = -409.67777667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14225
total energy-change (2. order) :-0.1568967E+01 (-0.6982058E-01)
number of electron 674.0000010 magnetization 17.4234222
augmentation part 199.9877399 magnetization 9.8192873
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.248122 electrons x Angstroem
Tr[quadrupol] -14399.417424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001801 eV
added-field ion interaction 6.562019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52763E+00 rms(broyden)= 0.52762E+00
rms(prec ) = 0.54931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
10.2851 2.3089 1.7398 1.7398 1.7111 1.7111 0.9944 0.9944 0.5367 0.5367
0.6393 0.6393 0.6107 0.4242 0.1247 0.3090 0.3090 0.3017 0.3017 0.2566
0.2417 0.2073 0.1977 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.21252875
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403642.92167759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72395410
PAW double counting = 61492.66698572 -59867.68173883
entropy T*S EENTRO = -0.01896211
eigenvalues EBANDS = -2416.01588149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.24711850 eV
energy without entropy = -411.22815639 energy(sigma->0) = -411.24079780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14744
total energy-change (2. order) :-0.4695608E+00 (-0.8195179E-01)
number of electron 674.0000010 magnetization 11.3294086
augmentation part 199.9134914 magnetization 7.7416537
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.086684 electrons x Angstroem
Tr[quadrupol] -14403.030892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction -1.775243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64683E+00 rms(broyden)= 0.64680E+00
rms(prec ) = 0.67144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
13.6325 2.2784 1.7832 1.7832 1.8332 1.8332 1.0171 1.0171 0.5368 0.5368
0.6413 0.6413 0.5635 0.5635 0.1247 0.3099 0.3099 0.3116 0.3116 0.2602
0.2445 0.1977 0.2071 0.2148 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87684772
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403690.65309317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17731491
PAW double counting = 61408.27398130 -59783.64779206
entropy T*S EENTRO = -0.02078793
eigenvalues EBANDS = -2359.51082301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.71667929 eV
energy without entropy = -411.69589136 energy(sigma->0) = -411.70974998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13278
total energy-change (2. order) :-0.1244166E+01 (-0.2732322E-01)
number of electron 674.0000010 magnetization 4.2561472
augmentation part 199.8762513 magnetization 2.6819974
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.306313 electrons x Angstroem
Tr[quadrupol] -14405.586963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002745 eV
added-field ion interaction -5.359212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56627E+00 rms(broyden)= 0.56625E+00
rms(prec ) = 0.58945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
16.7562 2.2325 1.9985 1.9985 1.6593 1.6593 0.9970 0.9970 0.5367 0.5367
0.6732 0.6732 0.6097 0.6097 0.1247 0.3360 0.3360 0.3016 0.3016 0.3016
0.2534 0.2401 0.2073 0.1978 0.1746 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.29035378
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403721.75317250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89595200
PAW double counting = 61363.91017603 -59739.61828798
entropy T*S EENTRO = 0.00556937
eigenvalues EBANDS = -2324.47910906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.96084542 eV
energy without entropy = -412.96641479 energy(sigma->0) = -412.96270187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12358
total energy-change (2. order) :-0.5198367E+00 (-0.1948129E-01)
number of electron 674.0000010 magnetization 3.7736429
augmentation part 199.8907091 magnetization 3.0547973
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.520699 electrons x Angstroem
Tr[quadrupol] -14408.237278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007932 eV
added-field ion interaction -7.556533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33916E+00 rms(broyden)= 0.33915E+00
rms(prec ) = 0.35946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3124
17.0640 2.1948 2.0767 2.0767 1.6056 1.6056 0.9466 0.9466 0.6894 0.6894
0.5366 0.5366 0.6869 0.5691 0.1247 0.3326 0.3326 0.3016 0.3016 0.3011
0.2589 0.2589 0.2439 0.2073 0.1975 0.1750 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.08784650
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403750.64960427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27287397
PAW double counting = 61330.40703316 -59706.61856806
entropy T*S EENTRO = 0.00644739
eigenvalues EBANDS = -2292.77438380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48068217 eV
energy without entropy = -413.48712955 energy(sigma->0) = -413.48283129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.3337639E+00 (-0.1141027E-02)
number of electron 674.0000010 magnetization 4.3029468
augmentation part 199.9055512 magnetization 3.7119340
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.530475 electrons x Angstroem
Tr[quadrupol] -14408.347506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008233 eV
added-field ion interaction -6.115665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30662E+00 rms(broyden)= 0.30662E+00
rms(prec ) = 0.32335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
18.2914 2.0393 2.0393 1.9672 1.8654 1.8654 1.0262 1.0262 0.9515 0.9515
0.5366 0.5366 0.6211 0.6211 0.6009 0.6009 0.1247 0.3410 0.3062 0.3062
0.3092 0.2973 0.2548 0.2410 0.2073 0.1977 0.1741 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.52841312
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403747.55210390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88390462
PAW double counting = 61347.03701763 -59723.52207597
entropy T*S EENTRO = 0.00393898
eigenvalues EBANDS = -2296.98121351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81444609 eV
energy without entropy = -413.81838507 energy(sigma->0) = -413.81575909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10983
total energy-change (2. order) :-0.5825846E+00 (-0.2727709E-02)
number of electron 674.0000010 magnetization 4.3174827
augmentation part 199.9709358 magnetization 3.6766726
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.484302 electrons x Angstroem
Tr[quadrupol] -14407.562485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006862 eV
added-field ion interaction -5.583353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27222E+00 rms(broyden)= 0.27222E+00
rms(prec ) = 0.29124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
20.0481 2.2654 2.2654 1.8913 1.8913 1.4324 1.1857 1.1857 1.0484 1.0484
0.5366 0.5366 0.6424 0.6424 0.5663 0.5663 0.1247 0.3389 0.3389 0.3052
0.3052 0.3008 0.2703 0.2549 0.2409 0.2073 0.1977 0.1741 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06209664
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403722.71129265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12803815
PAW double counting = 61397.35536114 -59774.52561497
entropy T*S EENTRO = 0.00405790
eigenvalues EBANDS = -2321.49734988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39703072 eV
energy without entropy = -414.40108862 energy(sigma->0) = -414.39838336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11081
total energy-change (2. order) :-0.3921240E+00 (-0.2812759E-02)
number of electron 674.0000010 magnetization 3.8961356
augmentation part 200.0348462 magnetization 3.2677422
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.434235 electrons x Angstroem
Tr[quadrupol] -14406.829191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005516 eV
added-field ion interaction -5.006141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21805E+00 rms(broyden)= 0.21804E+00
rms(prec ) = 0.23393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
21.1852 2.3967 2.3967 1.7168 1.7168 1.4258 1.2313 1.2313 1.1426 1.1426
0.5366 0.5366 0.6910 0.6910 0.5914 0.5378 0.5378 0.1247 0.3593 0.3067
0.3067 0.3014 0.3014 0.2563 0.2474 0.2400 0.2073 0.1977 0.1742 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.64065343
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403697.55000767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51425368
PAW double counting = 61437.58624333 -59815.40374122
entropy T*S EENTRO = 0.00482668
eigenvalues EBANDS = -2346.36905592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78915476 eV
energy without entropy = -414.79398144 energy(sigma->0) = -414.79076365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) :-0.1987377E+00 (-0.1094594E-02)
number of electron 674.0000010 magnetization 3.6516986
augmentation part 200.0518451 magnetization 3.0798248
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.401318 electrons x Angstroem
Tr[quadrupol] -14406.434352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004712 eV
added-field ion interaction -4.626655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18039E+00 rms(broyden)= 0.18039E+00
rms(prec ) = 0.19208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4232
21.7497 2.4228 2.4228 1.5467 1.5467 1.5567 1.4306 1.4306 1.1444 1.1444
0.7043 0.7043 0.5366 0.5366 0.6099 0.5493 0.5493 0.1247 0.3897 0.3075
0.3075 0.3151 0.3069 0.3069 0.2546 0.2405 0.2355 0.2073 0.1977 0.1742
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.02094451
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403685.16154658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21617357
PAW double counting = 61448.65999574 -59826.68211731
entropy T*S EENTRO = 0.00396959
eigenvalues EBANDS = -2358.83298496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98789250 eV
energy without entropy = -414.99186209 energy(sigma->0) = -414.98921570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.1749146E+00 (-0.6384692E-03)
number of electron 674.0000010 magnetization 3.4686956
augmentation part 200.0670410 magnetization 2.9338624
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.353615 electrons x Angstroem
Tr[quadrupol] -14405.498023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003658 eV
added-field ion interaction -15.682295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16976E+00 rms(broyden)= 0.16976E+00
rms(prec ) = 0.18601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
22.0967 2.4093 2.4093 1.8296 1.6158 1.6158 1.4722 1.4722 1.0671 1.0671
0.7142 0.7142 0.5366 0.5366 0.6168 0.6168 0.5848 0.5220 0.1247 0.3469
0.3062 0.3062 0.3055 0.3055 0.2548 0.2493 0.2407 0.2073 0.1977 0.1742
0.1670 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.96635788
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403673.07906046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98056950
PAW double counting = 61451.71755221 -59829.80942423
entropy T*S EENTRO = 0.00354569
eigenvalues EBANDS = -2359.73002065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16280711 eV
energy without entropy = -415.16635280 energy(sigma->0) = -415.16398901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10718
total energy-change (2. order) :-0.9782413E-01 (-0.5507918E-03)
number of electron 674.0000010 magnetization 2.8867388
augmentation part 200.0841127 magnetization 2.3742395
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.330303 electrons x Angstroem
Tr[quadrupol] -14405.196067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003192 eV
added-field ion interaction -8.735448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14283E+00 rms(broyden)= 0.14283E+00
rms(prec ) = 0.15249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4233
22.4696 2.6250 2.6250 2.1765 1.4943 1.4943 1.5821 1.5821 0.9905 0.9905
0.8495 0.8495 0.5366 0.5366 0.6463 0.6463 0.5659 0.5659 0.1247 0.3936
0.3522 0.3067 0.3067 0.3020 0.3020 0.2554 0.2447 0.2401 0.2073 0.1977
0.1742 0.1668 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.91367129
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403656.76040919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81610683
PAW double counting = 61452.97635128 -59831.09603476
entropy T*S EENTRO = 0.00300251
eigenvalues EBANDS = -2382.90099213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26063124 eV
energy without entropy = -415.26363375 energy(sigma->0) = -415.26163208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.1869080E+00 (-0.8835210E-03)
number of electron 674.0000010 magnetization 2.0983934
augmentation part 200.1097271 magnetization 1.6855875
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.258544 electrons x Angstroem
Tr[quadrupol] -14404.061949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001956 eV
added-field ion interaction -12.237424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12644E+00 rms(broyden)= 0.12644E+00
rms(prec ) = 0.14441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4410
22.7756 3.0838 3.0838 2.2118 1.5586 1.5586 1.5423 1.5423 0.9440 0.9440
0.9811 0.9811 0.5366 0.5366 0.6839 0.6839 0.5593 0.5593 0.5579 0.1247
0.3581 0.3067 0.3067 0.3106 0.3106 0.2974 0.2554 0.2435 0.2402 0.2073
0.1977 0.1742 0.1669 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.41293155
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403631.19613941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53786645
PAW double counting = 61452.45305507 -59830.57586034
entropy T*S EENTRO = 0.00163764
eigenvalues EBANDS = -2404.86870313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44753923 eV
energy without entropy = -415.44917687 energy(sigma->0) = -415.44808511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12240
total energy-change (2. order) :-0.8678092E-01 (-0.1284672E-02)
number of electron 674.0000010 magnetization 1.4676614
augmentation part 200.1374450 magnetization 1.1921764
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.185455 electrons x Angstroem
Tr[quadrupol] -14402.865773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001006 eV
added-field ion interaction -9.884621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71580E-01 rms(broyden)= 0.71575E-01
rms(prec ) = 0.77753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
23.0482 3.3867 3.3867 2.2966 1.5927 1.5927 1.5428 1.5428 1.0098 1.0098
1.0156 1.0156 0.5366 0.5366 0.7029 0.7029 0.5946 0.5946 0.6097 0.4151
0.1247 0.3437 0.3063 0.3063 0.3082 0.3082 0.2982 0.2553 0.2437 0.2400
0.2073 0.1977 0.1742 0.1669 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.76668417
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403598.73941766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32326889
PAW double counting = 61468.68905329 -59846.94938358
entropy T*S EENTRO = -0.00039278
eigenvalues EBANDS = -2439.41180543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53432015 eV
energy without entropy = -415.53392737 energy(sigma->0) = -415.53418922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12310
total energy-change (2. order) :-0.1605909E+00 (-0.1349824E-02)
number of electron 674.0000010 magnetization 1.0241921
augmentation part 200.1597042 magnetization 0.8496205
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.099517 electrons x Angstroem
Tr[quadrupol] -14401.449251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction -5.007285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50846E-01 rms(broyden)= 0.50840E-01
rms(prec ) = 0.52824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
23.3718 3.4936 3.4936 2.5950 1.6062 1.6062 1.4267 1.4267 1.1671 1.1671
1.0393 1.0393 0.5366 0.5366 0.6845 0.6845 0.6768 0.6074 0.6074 0.5390
0.1247 0.3564 0.3472 0.3065 0.3065 0.3059 0.3059 0.2839 0.2554 0.2437
0.2402 0.2073 0.1977 0.1742 0.1669 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.64473670
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403560.11954563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05398563
PAW double counting = 61487.68634259 -59866.01532769
entropy T*S EENTRO = -0.00121935
eigenvalues EBANDS = -2482.73155628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69491108 eV
energy without entropy = -415.69369174 energy(sigma->0) = -415.69450464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11836
total energy-change (2. order) :-0.7282627E-01 (-0.9747928E-03)
number of electron 674.0000010 magnetization 0.6163698
augmentation part 200.1763826 magnetization 0.5056241
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.025637 electrons x Angstroem
Tr[quadrupol] -14400.187527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.136971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42415E-01 rms(broyden)= 0.42410E-01
rms(prec ) = 0.45690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
23.8171 4.6775 2.8704 2.8704 1.9937 1.6107 1.6107 1.3526 1.3526 1.0026
1.0026 0.9887 0.9887 0.7124 0.7124 0.5366 0.5366 0.6444 0.5713 0.5713
0.4248 0.1247 0.3543 0.3064 0.3064 0.3141 0.3141 0.2955 0.2608 0.2551
0.2433 0.2399 0.2073 0.1977 0.1742 0.1669 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.51532075
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403527.39052675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90815523
PAW double counting = 61499.87828331 -59878.20808001
entropy T*S EENTRO = -0.00109974
eigenvalues EBANDS = -2519.25746309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76773736 eV
energy without entropy = -415.76663762 energy(sigma->0) = -415.76737078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11836
total energy-change (2. order) :-0.6074684E-01 (-0.8447938E-03)
number of electron 674.0000010 magnetization 0.3463339
augmentation part 200.1948114 magnetization 0.2878214
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.040221 electrons x Angstroem
Tr[quadrupol] -14398.978119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.543718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45486E-01 rms(broyden)= 0.45483E-01
rms(prec ) = 0.52433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4922
24.1188 5.7074 2.6970 2.6970 2.3831 1.6079 1.6079 1.4100 1.4100 1.0023
1.0023 1.0341 1.0341 0.7107 0.7107 0.5366 0.5366 0.6563 0.5730 0.5730
0.4562 0.1247 0.3685 0.3382 0.3063 0.3063 0.3132 0.2963 0.2963 0.2073
0.1977 0.2553 0.2439 0.2401 0.2332 0.1742 0.1669 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.19598156
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403498.33829796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78335958
PAW double counting = 61512.79978214 -59891.18778316
entropy T*S EENTRO = -0.00136519
eigenvalues EBANDS = -2550.86783410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82848419 eV
energy without entropy = -415.82711900 energy(sigma->0) = -415.82802913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11238
total energy-change (2. order) :-0.3024022E-01 (-0.4196299E-03)
number of electron 674.0000010 magnetization 0.1288399
augmentation part 200.2040969 magnetization 0.1048041
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.072714 electrons x Angstroem
Tr[quadrupol] -14398.232522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 2.356969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43105E-01 rms(broyden)= 0.43104E-01
rms(prec ) = 0.47427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
24.4628 6.8974 2.6958 2.6958 2.5540 1.6038 1.6038 1.4373 1.4373 1.1336
1.1336 1.0010 1.0010 0.5366 0.5366 0.7156 0.7156 0.6656 0.5815 0.5815
0.5867 0.4228 0.1247 0.3508 0.3063 0.3063 0.3134 0.3134 0.2977 0.2613
0.2552 0.2436 0.2400 0.2073 0.1977 0.1742 0.1669 0.1687 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.00912496
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403482.02563478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71742057
PAW double counting = 61521.00257219 -59899.45002741
entropy T*S EENTRO = -0.00133229
eigenvalues EBANDS = -2567.89852060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85872441 eV
energy without entropy = -415.85739212 energy(sigma->0) = -415.85828032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.4512062E-01 (-0.3527876E-03)
number of electron 674.0000010 magnetization -0.0608053
augmentation part 200.2083380 magnetization -0.0539861
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.090813 electrons x Angstroem
Tr[quadrupol] -14397.631983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction 2.672663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41412E-01 rms(broyden)= 0.41411E-01
rms(prec ) = 0.45027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
24.8348 8.0787 2.8993 2.8993 2.3294 1.6028 1.6028 1.3959 1.3959 1.2688
1.2688 1.0016 1.0016 0.5366 0.5366 0.7112 0.7112 0.7132 0.7132 0.5792
0.5792 0.4352 0.1247 0.3559 0.3416 0.3064 0.3064 0.3084 0.3084 0.2977
0.2552 0.2531 0.2436 0.2400 0.2073 0.1977 0.1742 0.1669 0.1687 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32473222
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403470.16453641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65355837
PAW double counting = 61525.39742955 -59903.87999015
entropy T*S EENTRO = -0.00165275
eigenvalues EBANDS = -2580.02105880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90384503 eV
energy without entropy = -415.90219228 energy(sigma->0) = -415.90329411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11311
total energy-change (2. order) :-0.5133017E-01 (-0.2933018E-03)
number of electron 674.0000010 magnetization -0.1045965
augmentation part 200.2020617 magnetization -0.0666884
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.087195 electrons x Angstroem
Tr[quadrupol] -14397.351252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction 2.566178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31476E-01 rms(broyden)= 0.31475E-01
rms(prec ) = 0.35549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
24.8875 8.5595 3.0135 3.0135 2.1351 1.6042 1.6042 1.5837 1.3880 1.3880
1.1514 1.0039 1.0039 0.8038 0.8038 0.7000 0.7000 0.5366 0.5366 0.5660
0.5660 0.4738 0.4738 0.1247 0.3553 0.3329 0.3063 0.3063 0.3102 0.2992
0.2915 0.2073 0.1977 0.2554 0.2399 0.2436 0.2481 0.1742 0.1687 0.1669
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21826620
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403466.14054801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61212673
PAW double counting = 61519.86596388 -59898.28892390
entropy T*S EENTRO = -0.00138906
eigenvalues EBANDS = -2584.00834398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95517520 eV
energy without entropy = -415.95378614 energy(sigma->0) = -415.95471218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10921
total energy-change (2. order) :-0.4095149E-01 (-0.1297646E-03)
number of electron 674.0000010 magnetization -0.1592530
augmentation part 200.1940649 magnetization -0.1142775
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.075884 electrons x Angstroem
Tr[quadrupol] -14397.358762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction 2.233289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21752E-01 rms(broyden)= 0.21752E-01
rms(prec ) = 0.23935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
24.8249 9.2350 3.0571 3.0571 2.1714 2.1714 1.6053 1.6053 1.3766 1.3766
1.2448 0.9965 0.9965 0.9409 0.9409 0.5366 0.5366 0.7033 0.7033 0.5949
0.5771 0.5771 0.4657 0.1247 0.3892 0.3481 0.3063 0.3063 0.3215 0.3045
0.2994 0.2789 0.2073 0.1977 0.2552 0.2400 0.2434 0.2460 0.1742 0.1687
0.1669 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88543139
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403467.97812085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58855822
PAW double counting = 61514.72877371 -59893.10424365
entropy T*S EENTRO = -0.00121885
eigenvalues EBANDS = -2581.90297961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99612669 eV
energy without entropy = -415.99490785 energy(sigma->0) = -415.99572041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11734
total energy-change (2. order) :-0.6194836E-01 (-0.2025842E-03)
number of electron 674.0000010 magnetization -0.1891104
augmentation part 200.1835534 magnetization -0.1391259
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.054346 electrons x Angstroem
Tr[quadrupol] -14397.470618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 1.761583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15569E-01 rms(broyden)= 0.15568E-01
rms(prec ) = 0.16547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
24.8842 9.7883 3.2557 3.2557 2.2391 2.2391 1.6060 1.6060 1.3874 1.3874
1.3977 0.9950 0.9950 0.9892 0.9892 0.5366 0.5366 0.6954 0.6954 0.5844
0.5844 0.6035 0.6035 0.4588 0.1247 0.3809 0.3496 0.3064 0.3064 0.3101
0.3101 0.2999 0.2754 0.2073 0.1977 0.2553 0.2399 0.2442 0.2442 0.1742
0.1687 0.1669 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41380729
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403473.00399208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54915798
PAW double counting = 61510.37261503 -59888.73791895
entropy T*S EENTRO = -0.00132952
eigenvalues EBANDS = -2576.43808774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05807505 eV
energy without entropy = -416.05674554 energy(sigma->0) = -416.05763188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11059
total energy-change (2. order) :-0.3748206E-01 (-0.7501464E-04)
number of electron 674.0000010 magnetization -0.1793510
augmentation part 200.1802021 magnetization -0.1243743
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.036466 electrons x Angstroem
Tr[quadrupol] -14397.570546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.290811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14219E-01 rms(broyden)= 0.14219E-01
rms(prec ) = 0.15370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
24.9277 10.3270 3.5743 3.5743 2.2503 2.2503 1.6059 1.6059 1.5076 1.4037
1.4037 0.9966 0.9966 1.0597 1.0597 0.5366 0.5366 0.7124 0.7124 0.6574
0.6574 0.5800 0.5800 0.4528 0.4133 0.1247 0.3466 0.3466 0.3064 0.3064
0.3091 0.3091 0.2993 0.2073 0.1977 0.2744 0.2553 0.2399 0.2439 0.2447
0.1742 0.1687 0.1669 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94308270
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403476.31358108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51908736
PAW double counting = 61508.43541184 -59886.81682656
entropy T*S EENTRO = -0.00137860
eigenvalues EBANDS = -2572.64902571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09555711 eV
energy without entropy = -416.09417851 energy(sigma->0) = -416.09509758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11522
total energy-change (2. order) :-0.4017380E-01 (-0.8107358E-04)
number of electron 674.0000010 magnetization -0.1104851
augmentation part 200.1770571 magnetization -0.0574908
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.016641 electrons x Angstroem
Tr[quadrupol] -14397.680902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.638690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11636E-01 rms(broyden)= 0.11635E-01
rms(prec ) = 0.13669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5990
24.7522 10.8444 3.1473 2.5351 2.0669 2.0669 1.5608 1.5608 1.7286 0.9616
0.9616 0.9895 0.9895 0.8325 0.7662 0.6315 0.6315 0.6172 0.6172 0.5133
0.4286 0.1164 0.3883 0.3485 0.3485 0.1720 0.1743 0.1669 0.1670 0.1977
0.2093 0.3103 0.3103 0.3033 0.2898 0.2565 0.2398 0.2440 0.2444 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.29099325
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403479.93570531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48817151
PAW double counting = 61505.49765671 -59883.88075790
entropy T*S EENTRO = -0.00137277
eigenvalues EBANDS = -2568.38238933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13573091 eV
energy without entropy = -416.13435814 energy(sigma->0) = -416.13527332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11166
total energy-change (2. order) :-0.2035354E-01 (-0.4510417E-04)
number of electron 674.0000010 magnetization -0.0462874
augmentation part 200.1729601 magnetization -0.0088302
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.005163 electrons x Angstroem
Tr[quadrupol] -14397.777963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.244386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74584E-02 rms(broyden)= 0.74574E-02
rms(prec ) = 0.79754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
24.6212 11.3405 3.3906 2.3821 2.3821 1.5542 1.5542 2.0291 1.6857 0.9549
0.9549 1.0661 1.0661 0.8956 0.8182 0.6308 0.6308 0.6123 0.6123 0.5508
0.4644 0.1003 0.4134 0.3714 0.3495 0.3392 0.3101 0.3101 0.2086 0.1977
0.1742 0.1702 0.1669 0.1671 0.2945 0.2801 0.2659 0.2555 0.2398 0.2438
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89669570
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403483.35030013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48123630
PAW double counting = 61503.03792360 -59881.40189989
entropy T*S EENTRO = -0.00141645
eigenvalues EBANDS = -2564.60599653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15608445 eV
energy without entropy = -416.15466801 energy(sigma->0) = -416.15561230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) :-0.9115426E-02 (-0.1896754E-04)
number of electron 674.0000010 magnetization -0.0313888
augmentation part 200.1715414 magnetization -0.0108189
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.002613 electrons x Angstroem
Tr[quadrupol] -14397.814363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.069118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56363E-02 rms(broyden)= 0.56358E-02
rms(prec ) = 0.69603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5923
24.6004 11.6575 3.7412 2.4931 2.4931 1.5486 1.5486 1.8862 1.5568 1.5568
0.9202 0.9202 0.9580 0.9580 0.8989 0.6417 0.6417 0.6365 0.6365 0.5605
0.5605 0.0993 0.4300 0.3905 0.3487 0.3487 0.3290 0.3095 0.3095 0.2947
0.2086 0.1977 0.1742 0.1704 0.1669 0.1671 0.2759 0.2577 0.2542 0.2398
0.2437 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58319247
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403484.79469034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47649077
PAW double counting = 61502.23452101 -59880.59042077
entropy T*S EENTRO = -0.00148544
eigenvalues EBANDS = -2562.86048052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16519988 eV
energy without entropy = -416.16371444 energy(sigma->0) = -416.16470473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9066
total energy-change (2. order) :-0.3526771E-02 (-0.8970623E-05)
number of electron 674.0000010 magnetization -0.0323769
augmentation part 200.1710366 magnetization -0.0196409
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.007250 electrons x Angstroem
Tr[quadrupol] -14397.865762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.148479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43129E-02 rms(broyden)= 0.43126E-02
rms(prec ) = 0.52590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
24.6378 11.9369 3.9752 2.5173 2.5173 1.5499 1.5499 1.9881 1.6606 1.6606
0.9197 0.9197 1.0579 1.0579 0.9029 0.6660 0.6660 0.6373 0.6373 0.5879
0.5879 0.4738 0.1020 0.4267 0.3855 0.3498 0.3498 0.3213 0.3079 0.3079
0.2939 0.2085 0.1977 0.1743 0.1705 0.1669 0.1671 0.2747 0.2564 0.2398
0.2438 0.2439 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50383087
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403486.04043595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47518554
PAW double counting = 61501.14032472 -59879.48793565
entropy T*S EENTRO = -0.00149696
eigenvalues EBANDS = -2561.54587216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16872665 eV
energy without entropy = -416.16722969 energy(sigma->0) = -416.16822766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8240
total energy-change (2. order) :-0.1768003E-02 (-0.5060390E-05)
number of electron 674.0000010 magnetization -0.0185776
augmentation part 200.1717544 magnetization -0.0088010
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.009288 electrons x Angstroem
Tr[quadrupol] -14397.886679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.217919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32854E-02 rms(broyden)= 0.32852E-02
rms(prec ) = 0.38548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
24.6282 12.1853 4.1680 2.5847 2.4618 2.4618 1.5589 1.5589 1.7035 1.3879
1.3879 0.9341 0.9341 1.0005 0.8938 0.7221 0.7221 0.6339 0.6339 0.6301
0.6301 0.4821 0.1026 0.4302 0.3984 0.3682 0.3424 0.3424 0.1743 0.1705
0.1669 0.1671 0.1978 0.2084 0.3104 0.3104 0.2941 0.2941 0.2739 0.2563
0.2398 0.2439 0.2439 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43438924
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403486.49141521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47401485
PAW double counting = 61500.59615338 -59878.93869857
entropy T*S EENTRO = -0.00148427
eigenvalues EBANDS = -2561.03112702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17049465 eV
energy without entropy = -416.16901038 energy(sigma->0) = -416.16999989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7653
total energy-change (2. order) :-0.7397576E-03 (-0.3045082E-05)
number of electron 674.0000010 magnetization -0.0051699
augmentation part 200.1726364 magnetization 0.0004368
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.010043 electrons x Angstroem
Tr[quadrupol] -14397.891796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.265602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21827E-02 rms(broyden)= 0.21824E-02
rms(prec ) = 0.28150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
17.9637 7.9488 3.7227 2.2368 2.2368 1.5801 1.5801 1.7189 1.4713 1.2318
1.2318 0.9433 0.9433 0.8533 0.6214 0.6214 0.6219 0.6219 0.6475 0.4821
0.0907 0.4017 0.3887 0.3612 0.3388 0.1723 0.1740 0.1669 0.1670 0.1984
0.3157 0.3114 0.2919 0.2869 0.2726 0.2392 0.2408 0.2493 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38670642
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403486.67150937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47417548
PAW double counting = 61500.73066904 -59879.07148866
entropy T*S EENTRO = -0.00147364
eigenvalues EBANDS = -2560.80598662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17123441 eV
energy without entropy = -416.16976077 energy(sigma->0) = -416.17074320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6725
total energy-change (2. order) : 0.7396558E-03 (-0.1122771E-05)
number of electron 674.0000010 magnetization -0.0027410
augmentation part 200.1731410 magnetization 0.0001636
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.010686 electrons x Angstroem
Tr[quadrupol] -14397.914817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.346368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18130E-02 rms(broyden)= 0.18126E-02
rms(prec ) = 0.22216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
17.7518 9.0818 3.8437 2.2466 2.2466 1.5632 1.5632 1.8144 1.5448 1.2143
1.2143 0.9546 0.9546 0.9819 0.6731 0.6205 0.6205 0.6218 0.6218 0.4782
0.0954 0.3988 0.3858 0.3858 0.3603 0.1725 0.1740 0.1669 0.1670 0.1986
0.3210 0.3134 0.3134 0.2915 0.2787 0.2716 0.2382 0.2404 0.2488 0.2439
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30593967
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403487.16669480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47625588
PAW double counting = 61501.10566686 -59879.44837375
entropy T*S EENTRO = -0.00145804
eigenvalues EBANDS = -2560.22950351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17049475 eV
energy without entropy = -416.16903671 energy(sigma->0) = -416.17000874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6695
total energy-change (2. order) :-0.5177261E-03 (-0.9794421E-06)
number of electron 674.0000010 magnetization -0.0012759
augmentation part 200.1727977 magnetization 0.0002371
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.012537 electrons x Angstroem
Tr[quadrupol] -14397.930078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.443785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17244E-02 rms(broyden)= 0.17240E-02
rms(prec ) = 0.23996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
17.8566 9.2647 4.0714 2.3519 2.3519 1.5451 1.5451 1.8147 1.5434 1.4312
1.2692 1.2692 0.9429 0.9429 0.6288 0.6288 0.6735 0.6364 0.6364 0.6019
0.4920 0.0856 0.4019 0.3947 0.3609 0.1741 0.1717 0.1669 0.1670 0.1980
0.3345 0.2166 0.3160 0.3098 0.3015 0.2858 0.2727 0.2587 0.2405 0.2478
0.2436 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20852095
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403487.67346241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47721032
PAW double counting = 61501.44050387 -59879.78508006
entropy T*S EENTRO = -0.00147810
eigenvalues EBANDS = -2559.62490000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17101248 eV
energy without entropy = -416.16953438 energy(sigma->0) = -416.17051978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6134
total energy-change (2. order) :-0.5107778E-04 (-0.5288753E-06)
number of electron 674.0000010 magnetization -0.0009492
augmentation part 200.1727360 magnetization -0.0001862
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.014464 electrons x Angstroem
Tr[quadrupol] -14397.961085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.598305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72355E-03 rms(broyden)= 0.72276E-03
rms(prec ) = 0.94323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
18.0922 10.1276 4.0980 2.3781 2.3781 1.5091 1.5091 1.8871 1.4745 1.4745
1.3188 1.3188 0.9439 0.9439 0.8293 0.6253 0.6253 0.6463 0.6463 0.6201
0.6201 0.0903 0.4407 0.3977 0.3900 0.3611 0.1742 0.1727 0.1669 0.1669
0.1974 0.2118 0.3321 0.3148 0.3085 0.3015 0.2841 0.2724 0.2575 0.2406
0.2435 0.2477 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05399953
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403488.40992518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47841439
PAW double counting = 61501.52708975 -59879.87285024
entropy T*S EENTRO = -0.00146959
eigenvalues EBANDS = -2558.73399516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17106356 eV
energy without entropy = -416.16959397 energy(sigma->0) = -416.17057370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5063
total energy-change (2. order) :-0.2316395E-03 (-0.3659791E-06)
number of electron 674.0000010 magnetization -0.0011375
augmentation part 200.1727900 magnetization -0.0005428
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.015520 electrons x Angstroem
Tr[quadrupol] -14397.968783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.734572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59085E-03 rms(broyden)= 0.58995E-03
rms(prec ) = 0.76318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
18.1992 10.4657 4.1334 2.4098 2.4098 1.5075 1.5075 1.8701 1.6070 1.6070
1.4994 1.1761 1.1761 0.9443 0.9443 0.7104 0.6296 0.6296 0.6274 0.6274
0.6020 0.5538 0.0881 0.4316 0.3952 0.3790 0.3614 0.1973 0.1742 0.1721
0.1669 0.1669 0.2125 0.3250 0.3153 0.3076 0.3013 0.2829 0.2723 0.2575
0.2406 0.2435 0.2477 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.91773232
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403488.67617698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47849127
PAW double counting = 61501.45495851 -59879.80022233
entropy T*S EENTRO = -0.00146946
eigenvalues EBANDS = -2558.33228147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17129520 eV
energy without entropy = -416.16982573 energy(sigma->0) = -416.17080538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4583
total energy-change (2. order) :-0.2059487E-03 (-0.2337143E-06)
number of electron 674.0000010 magnetization 0.0004010
augmentation part 200.1728256 magnetization 0.0010862
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.016340 electrons x Angstroem
Tr[quadrupol] -14397.973148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.870922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41571E-03 rms(broyden)= 0.41444E-03
rms(prec ) = 0.52694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
14.2467 10.0971 4.0063 2.2486 2.2486 1.6833 1.6833 2.0198 1.5099 1.3447
1.0356 0.8665 0.8665 0.8779 0.6555 0.6555 0.6453 0.6453 0.5359 0.5359
0.1221 0.3767 0.3767 0.3728 0.1763 0.1733 0.1669 0.1669 0.3423 0.2137
0.3270 0.3168 0.2981 0.2835 0.2593 0.2593 0.2371 0.2414 0.2449 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78138106
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403488.88374352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47844182
PAW double counting = 61501.39775707 -59879.74298302
entropy T*S EENTRO = -0.00146836
eigenvalues EBANDS = -2557.98855914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17150115 eV
energy without entropy = -416.17003278 energy(sigma->0) = -416.17101169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4123
total energy-change (2. order) :-0.1109728E-03 (-0.1374780E-06)
number of electron 674.0000010 magnetization 0.0000986
augmentation part 200.1728038 magnetization 0.0004018
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.017122 electrons x Angstroem
Tr[quadrupol] -14397.979142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.014764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21170E-03 rms(broyden)= 0.20920E-03
rms(prec ) = 0.24884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
14.2315 10.2948 4.0726 2.3162 2.3162 2.2864 1.6754 1.6754 1.4938 1.3557
0.8628 0.8628 1.0350 0.8906 0.7382 0.6657 0.6403 0.6403 0.6022 0.5364
0.5364 0.1211 0.3882 0.3767 0.3562 0.1763 0.1735 0.1669 0.1669 0.2137
0.3270 0.3176 0.2588 0.2588 0.2366 0.2413 0.2449 0.2723 0.2835 0.2982
0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63753846
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403489.14250018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47868717
PAW double counting = 61501.38227879 -59879.72771559
entropy T*S EENTRO = -0.00147004
eigenvalues EBANDS = -2557.58610368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17161212 eV
energy without entropy = -416.17014208 energy(sigma->0) = -416.17112211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3469
total energy-change (2. order) :-0.8227849E-04 (-0.7051948E-07)
number of electron 674.0000010 magnetization 0.0007851
augmentation part 200.1727878 magnetization 0.0010491
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.017560 electrons x Angstroem
Tr[quadrupol] -14397.981445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.093093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18213E-03 rms(broyden)= 0.17923E-03
rms(prec ) = 0.22459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
14.2272 10.3666 4.1351 2.4720 2.4720 2.4097 1.6805 1.6805 1.4886 1.3367
1.1095 0.8720 0.8720 0.9432 0.8477 0.6656 0.6656 0.6326 0.6326 0.5406
0.5406 0.1204 0.4101 0.3857 0.3663 0.3663 0.1762 0.1734 0.1669 0.1669
0.2130 0.3252 0.3162 0.2342 0.2548 0.2548 0.2419 0.2449 0.2985 0.2723
0.2854 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55920883
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403489.26629942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47878759
PAW double counting = 61501.35284443 -59879.69813094
entropy T*S EENTRO = -0.00147020
eigenvalues EBANDS = -2557.38430764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17169440 eV
energy without entropy = -416.17022420 energy(sigma->0) = -416.17120433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.6519722E-04 (-0.1117095E-06)
number of electron 674.0000010 magnetization 0.0003918
augmentation part 200.1727932 magnetization 0.0004612
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.016585 electrons x Angstroem
Tr[quadrupol] -14398.017159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.438619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11052E-02 rms(broyden)= 0.11047E-02
rms(prec ) = 0.16202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
14.2636 10.3920 4.2437 2.4999 2.4999 2.3815 1.6881 1.6881 1.5941 1.3331
1.1533 1.0553 0.8783 0.8783 0.8542 0.7703 0.0180 0.6419 0.6419 0.6694
0.6062 0.5139 0.5139 0.4041 0.3867 0.3658 0.3658 0.1738 0.1689 0.1669
0.1671 0.2044 0.2131 0.3243 0.3123 0.2421 0.2446 0.2466 0.2638 0.2959
0.2725 0.2853 0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21368383
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403489.38865570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47893158
PAW double counting = 61501.29449521 -59879.63953127
entropy T*S EENTRO = -0.00146779
eigenvalues EBANDS = -2557.91688839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17175960 eV
energy without entropy = -416.17029180 energy(sigma->0) = -416.17127033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2411
total energy-change (2. order) :-0.1111205E-04 (-0.7504716E-08)
number of electron 674.0000010 magnetization 0.0001040
augmentation part 200.1728012 magnetization 0.0002622
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.016152 electrons x Angstroem
Tr[quadrupol] -14398.031410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.138018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11542E-02 rms(broyden)= 0.11537E-02
rms(prec ) = 0.17039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
14.0681 10.2643 4.3001 2.5096 2.5096 2.3637 1.7691 1.7691 1.7058 1.3366
1.1730 1.0981 0.8542 0.8542 0.8957 0.8267 0.0165 0.6461 0.6461 0.6585
0.6585 0.5656 0.4907 0.4907 0.3869 0.3753 0.3753 0.3624 0.1738 0.1695
0.1671 0.1669 0.2074 0.2127 0.3245 0.3123 0.2967 0.2852 0.2834 0.2724
0.2634 0.2421 0.2464 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51428543
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403489.36672507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47885695
PAW double counting = 61501.29298927 -59879.63806049
entropy T*S EENTRO = -0.00146754
eigenvalues EBANDS = -2558.23932221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17177071 eV
energy without entropy = -416.17030317 energy(sigma->0) = -416.17128153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2066
total energy-change (2. order) :-0.2074048E-05 (-0.7321840E-09)
number of electron 674.0000010 magnetization 0.0001040
augmentation part 200.1728012 magnetization 0.0002622
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.015980 electrons x Angstroem
Tr[quadrupol] -14398.038821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.006486 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65878908
Ewald energy TEWEN = 353599.83703963
-Hartree energ DENC = -403489.35913357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47882795
PAW double counting = 61501.29033280 -59879.63541077
entropy T*S EENTRO = -0.00146729
eigenvalues EBANDS = -2558.39138393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17177278 eV
energy without entropy = -416.17030549 energy(sigma->0) = -416.17128368
--------------------------------------------------------------------------------------------------------
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 -73.9062 2 -73.8983 3 -73.8992 4 -73.9089 5 -73.9067
6 -73.9092 7 -73.9030 8 -73.9108 9 -73.9162 10 -73.8965
11 -73.9079 12 -73.8953 13 -73.9122 14 -73.9055 15 -73.9104
16 -73.9004 17 -74.4194 18 -74.4328 19 -74.4172 20 -74.4202
21 -74.4183 22 -74.4317 23 -74.4151 24 -74.4364 25 -74.4225
26 -74.4204 27 -74.4232 28 -74.4195 29 -74.4312 30 -74.4272
31 -74.4276 32 -74.4306 33 -74.4459 34 -74.4202 35 -74.4453
36 -74.4259 37 -74.4184 38 -74.4098 39 -74.4219 40 -74.4221
41 -74.4229 42 -74.4200 43 -74.4244 44 -74.4191 45 -74.4060
46 -74.4217 47 -74.4467 48 -74.4127 49 -73.9177 50 -73.8919
51 -73.9356 52 -73.9040 53 -73.9677 54 -73.8760 55 -73.9153
56 -73.9067 57 -73.9059 58 -73.9029 59 -73.9048 60 -73.9023
61 -73.9165 62 -73.9587 63 -73.8902 64 -73.9120 65 -38.6361
66 -39.4660 67 -39.6874 68 -40.1579 69 -76.9110 70 -76.3951
71 -75.8795 72 -76.1607 73 -94.8247
E-fermi : -0.2545 XC(G=0): -5.1393 alpha+bet : -5.3838
Fermi energy: -0.2544754605
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2781 1.00000
2 -20.8903 1.00000
3 -20.8688 1.00000
4 -19.8569 1.00000
5 -11.0515 1.00000
6 -9.8582 1.00000
7 -9.4844 1.00000
8 -8.6888 1.00000
9 -8.4899 1.00000
10 -8.0210 1.00000
11 -8.0173 1.00000
12 -8.0153 1.00000
13 -8.0147 1.00000
14 -8.0120 1.00000
15 -8.0075 1.00000
16 -7.3861 1.00000
17 -7.3324 1.00000
18 -7.0885 1.00000
19 -7.0863 1.00000
20 -7.0828 1.00000
21 -6.9469 1.00000
22 -6.9453 1.00000
23 -6.9429 1.00000
24 -6.9396 1.00000
25 -6.9379 1.00000
26 -6.9272 1.00000
27 -6.9222 1.00000
28 -6.9206 1.00000
29 -6.9185 1.00000
30 -6.6602 1.00000
31 -6.5374 1.00000
32 -6.4833 1.00000
33 -6.4806 1.00000
34 -6.4801 1.00000
35 -6.3688 1.00000
36 -6.2044 1.00000
37 -6.1829 1.00000
38 -6.1812 1.00000
39 -6.1784 1.00000
40 -6.1743 1.00000
41 -6.1732 1.00000
42 -6.1721 1.00000
43 -6.1693 1.00000
44 -6.1685 1.00000
45 -6.1667 1.00000
46 -6.1647 1.00000
47 -6.1618 1.00000
48 -6.1604 1.00000
49 -6.1581 1.00000
50 -6.1560 1.00000
51 -6.0773 1.00000
52 -6.0714 1.00000
53 -6.0691 1.00000
54 -6.0186 1.00000
55 -6.0139 1.00000
56 -6.0118 1.00000
57 -6.0093 1.00000
58 -6.0076 1.00000
59 -6.0045 1.00000
60 -5.8584 1.00000
61 -5.8219 1.00000
62 -5.8155 1.00000
63 -5.8126 1.00000
64 -5.8106 1.00000
65 -5.8051 1.00000
66 -5.6971 1.00000
67 -5.6943 1.00000
68 -5.6896 1.00000
69 -5.6879 1.00000
70 -5.6852 1.00000
71 -5.6838 1.00000
72 -5.4343 1.00000
73 -5.3461 1.00000
74 -5.3441 1.00000
75 -5.3402 1.00000
76 -5.3390 1.00000
77 -5.3376 1.00000
78 -5.3207 1.00000
79 -5.2551 1.00000
80 -5.2448 1.00000
81 -5.2246 1.00000
82 -5.2031 1.00000
83 -5.1901 1.00000
84 -5.1786 1.00000
85 -5.1754 1.00000
86 -5.1742 1.00000
87 -5.1599 1.00000
88 -5.1417 1.00000
89 -5.1387 1.00000
90 -5.1353 1.00000
91 -5.1345 1.00000
92 -5.1331 1.00000
93 -5.1134 1.00000
94 -5.0514 1.00000
95 -4.7424 1.00000
96 -4.7383 1.00000
97 -4.7288 1.00000
98 -4.7238 1.00000
99 -4.7210 1.00000
100 -4.7162 1.00000
101 -4.6797 1.00000
102 -4.6766 1.00000
103 -4.6731 1.00000
104 -4.6693 1.00000
105 -4.6673 1.00000
106 -4.6655 1.00000
107 -4.6634 1.00000
108 -4.6631 1.00000
109 -4.6614 1.00000
110 -4.6608 1.00000
111 -4.6542 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.72355
E6 (eV) : -19.9470
E8 (eV) : -17.7766
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389094.05744388502.72030************ -388.70907 -182.38671 -13.37526
Hartree399326.31432398857.70405************ -272.20889 -169.43016 27.36758
E(xc) -2990.69184 -2990.92243 -3009.35644 -0.49049 -0.25361 -0.17361
Local ************************806523.69956 642.73653 350.59475 -21.00871
n-local 309.40002 306.27973 242.01131 1.21516 3.20054 0.15828
augment 3336.04025 3336.93296 3450.45781 0.36124 -1.10002 -0.22730
Kinetic 9861.18400 9861.06997 10158.68878 17.55748 -1.20807 7.82620
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68951 -39.60661 -26.71366 0.01366 0.00619 -0.01367
-------------------------------------------------------------------------------------
Total -66.72280 -68.15012 0.26488 0.47562 -0.57709 0.55351
in kB -34.56621 -35.30565 0.13722 0.24640 -0.29896 0.28675
external pressure = -23.24 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
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.178E+03 -.158E+03 -.173E+04 0.181E+03 0.165E+03 0.174E+04 -.216E+01 -.797E+01 -.106E+02 -.362E-03 -.247E-04 -.142E-01
-----------------------------------------------------------------------------------------------
-.716E+02 -.486E+02 -.797E+01 -.426E-12 0.284E-12 0.157E-10 0.716E+02 0.486E+02 0.452E+01 -.218E-02 0.542E-03 0.347E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00204 6.36553 0.01851 0.001913 -0.001504 -0.009397
9.61877 8.76642 0.01622 0.001672 -0.001690 -0.004443
8.23235 6.36659 0.01725 0.001659 -0.000859 -0.009272
6.84456 8.76671 0.02547 0.001160 -0.001561 -0.005841
12.38740 3.96440 0.01981 0.001997 -0.000360 -0.007264
11.00378 1.56231 0.03043 0.000961 -0.000052 -0.003700
9.61785 3.96419 0.02056 0.001340 -0.000554 -0.009302
2.68866 1.56532 0.01990 0.001999 0.001779 -0.008182
15.16053 8.76617 0.03112 0.002279 -0.001348 -0.004238
13.77245 6.36719 0.01616 0.002936 -0.000846 -0.004214
12.38760 8.76583 0.02344 0.002120 -0.001128 -0.004210
5.45935 6.36629 0.01501 0.001979 0.000359 -0.008200
8.23110 1.56261 0.02590 0.001993 -0.000650 -0.006794
6.84674 3.96368 0.01866 0.002169 -0.000346 -0.012354
5.45997 1.56289 0.02389 0.000557 -0.000703 -0.009321
4.07340 3.96412 0.01391 0.000456 -0.001457 -0.012102
12.38795 7.16079 2.31619 0.002238 -0.000646 -0.006744
11.00328 4.75744 2.31507 0.003731 -0.001573 -0.015286
9.61828 7.16395 2.31187 0.002255 -0.000318 -0.007405
13.77440 4.76007 2.30658 -0.000022 -0.000392 -0.008462
11.00338 9.56109 2.32236 0.001773 0.001143 -0.006760
4.07625 2.36125 2.31602 -0.002186 -0.000489 -0.011234
8.23385 9.56560 2.31318 -0.001769 0.005769 -0.016947
12.39244 2.35787 2.32092 -0.004736 0.001811 -0.007596
8.23108 4.76036 2.31004 -0.002200 -0.002986 -0.010324
6.84354 7.16072 2.31300 -0.001182 0.000353 -0.004323
5.45824 4.75935 2.30483 -0.005540 -0.001152 -0.019300
15.16054 7.15888 2.31648 0.000833 0.000108 -0.003521
9.61872 2.35611 2.32081 -0.001481 0.002662 -0.007404
13.77370 9.56039 2.32576 0.001775 -0.000271 -0.005575
6.84540 2.35881 2.31890 0.002066 -0.000301 -0.012707
16.54710 9.55461 2.33396 -0.000937 -0.000288 -0.005838
5.45965 3.15142 4.56712 -0.005337 -0.004114 -0.019273
4.06872 5.55287 4.55363 -0.002402 -0.000563 -0.002916
2.68276 3.15214 4.57097 -0.006797 -0.001526 -0.014123
12.38374 5.55082 4.56595 -0.001209 0.001861 -0.007022
6.84640 0.75611 4.58431 0.000724 0.000232 -0.008235
11.00232 7.95668 4.57788 -0.001071 -0.001870 -0.010026
4.07246 0.75786 4.57918 -0.002514 -0.003511 -0.011396
13.77346 7.96133 4.57595 -0.000712 0.000514 -0.004804
9.62068 5.55292 4.56236 -0.003765 -0.002616 -0.003426
8.23874 3.15128 4.56794 0.003472 0.001122 -0.013033
6.84371 5.55504 4.55484 -0.004400 0.004897 -0.008954
11.00401 3.14725 4.57681 -0.008086 0.005952 0.001086
8.23089 7.97004 4.55963 0.000430 -0.000499 -0.002016
1.29930 0.75428 4.58374 -0.000260 -0.002401 -0.010862
5.45888 7.94907 4.59079 0.000212 -0.001516 -0.003431
9.61800 0.75226 4.58863 -0.000944 0.000002 -0.005735
6.84561 3.93555 6.83385 -0.027258 -0.004043 -0.066755
5.45609 1.54330 6.88119 -0.000339 -0.002327 -0.012836
4.05309 3.93572 6.83583 -0.003393 -0.007877 -0.018691
8.23066 1.54810 6.88654 0.000270 -0.003613 -0.024520
5.45247 6.34558 6.85217 -0.003345 -0.002122 -0.003051
15.15300 8.75368 6.88968 -0.002790 -0.001230 -0.008803
13.75207 6.35792 6.84047 -0.002122 -0.003079 -0.005110
12.38343 8.75532 6.88330 -0.000205 -0.001886 -0.009129
2.67947 1.54406 6.88078 -0.001484 -0.000891 -0.013356
12.37789 3.94915 6.87376 -0.002460 -0.000570 -0.010954
10.99813 1.54881 6.88764 -0.004881 0.005170 -0.013133
9.62082 3.94715 6.87239 0.022073 0.003040 -0.068351
9.61574 8.75616 6.87633 -0.006885 -0.003998 -0.015939
8.24411 6.36978 6.82040 0.002555 -0.050099 0.125846
6.84582 8.75531 6.88148 0.001973 -0.007310 -0.014050
11.00022 6.35300 6.87376 -0.002997 -0.003409 -0.007137
8.23808 3.84232 9.58969 -0.771104 1.080094 0.261364
8.29346 5.44783 8.77587 -0.570287 -0.081659 0.922777
5.54290 4.88959 9.60470 -0.048466 0.080903 0.018408
4.69388 6.19390 9.59461 -0.099820 0.025574 0.122221
7.70569 4.95010 9.49547 1.257342 -0.612100 -1.773566
4.73165 5.29412 9.22158 0.127806 0.086508 0.089289
8.50259 3.27496 10.80338 -0.126181 0.157364 0.405861
6.39720 4.40037 11.54978 -0.519453 -0.139982 0.462592
7.82652 4.52764 11.38115 0.792300 -0.500936 0.049455
-----------------------------------------------------------------------------------
total drift: -0.000303 0.000128 0.013796
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.8953219526 eV
energy without entropy= -453.8938546631 energy(sigma->0) = -453.89483286
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.202 7.792
10 0.375 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 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.836
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.195 7.836
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 7.197 7.836
41 0.366 0.273 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.366 0.275 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.841
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.215 7.217 7.804
50 0.375 0.214 7.204 7.793
51 0.368 0.213 7.210 7.791
52 0.375 0.214 7.202 7.792
53 0.362 0.215 7.206 7.784
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.210 7.802
61 0.376 0.216 7.201 7.793
62 0.384 0.228 7.215 7.826
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.203 7.793
65 0.931 0.642 0.295 1.868
66 1.078 0.599 0.290 1.966
67 1.153 0.636 0.347 2.136
68 1.178 0.628 0.352 2.157
69 0.153 0.626 0.000 0.779
70 0.148 0.639 0.000 0.786
71 0.153 0.626 0.000 0.779
72 0.154 0.627 0.000 0.781
73 0.526 0.678 0.101 1.305
--------------------------------------------------
tot 29.16 21.32 462.24 512.72
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 -0.000 -0.000 0.000 -0.000
66 0.000 0.000 -0.000 0.000
67 -0.000 0.000 0.000 0.000
68 0.000 -0.000 0.000 0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 -0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5456.563
User time (sec): 4411.399
System time (sec): 1045.165
Elapsed time (sec): 5460.696
Maximum memory used (kb): 222364.
Average memory used (kb): N/A
Minor page faults: 155689
Major page faults: 0
Voluntary context switches: 3679