iterations/neb2_max2_image02_iter4_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 15:08:23
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 2.80
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 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
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 31 2.77 23 2.77 24 2.77 20 2.77 21 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 31 2.77 42 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 2.80 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 12 2.80 10 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 21 2.77 29 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 2.77 13 2.80 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 33 2.78 43 2.78
40 2.78 53 2.80 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 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 62 2.76 19 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 2.78 41 2.78 42 2.78
62 2.78 45 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.79 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 2.76 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 0.412 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 0.236- 66 2.75 58 2.76 59 2.77 64 2.77 52 2.77 49 2.78 62 2.79 44 2.79
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.15 61 2.75 64 2.76 63 2.76 45 2.76 41 2.76 43 2.78 60 2.79
53 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 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 0.546 0.399 0.329- 69 1.29 71 1.43 66 1.80 73 2.01
66 0.464 0.567 0.301- 69 1.07 65 1.80 62 2.15 60 2.75
67 0.246 0.509 0.331- 70 0.99 68 1.56
68 0.101 0.645 0.330- 70 0.98 67 1.56
69 0.433 0.519 0.327- 66 1.07 65 1.29
70 0.151 0.551 0.317- 68 0.98 67 0.99
71 0.596 0.341 0.374- 65 1.43
72 0.347 0.459 0.397-
73 0.473 0.470 0.392- 65 2.01
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)
0.660853890 0.662978150 0.000646330
0.411065260 0.913023710 0.000563260
0.410984770 0.663081750 0.000601140
0.160821640 0.913057860 0.000879450
0.910852700 0.412892600 0.000687690
0.911145380 0.162712460 0.001050900
0.661057730 0.412871290 0.000715420
0.160985620 0.163031010 0.000696160
0.910921100 0.912998930 0.001072550
0.910645530 0.663147900 0.000559350
0.660831300 0.912962640 0.000808160
0.160882070 0.663048960 0.000523380
0.661039260 0.162744970 0.000896850
0.411136760 0.412817670 0.000652490
0.411081250 0.162779400 0.000834250
0.160970920 0.412866210 0.000490840
0.744449060 0.745796590 0.079732630
0.744718210 0.495487350 0.079692510
0.494475040 0.746117380 0.079588270
0.994518490 0.495762400 0.079403050
0.494578640 0.995783360 0.079944440
0.244709340 0.245938750 0.079734890
0.244545020 0.996250770 0.079629190
0.994964710 0.245587570 0.079903030
0.494528440 0.495794740 0.079521320
0.244371900 0.745795280 0.079618180
0.244484490 0.495687620 0.079348430
0.994622570 0.745599590 0.079735900
0.744882400 0.245388650 0.079889290
0.744479260 0.995716390 0.080058680
0.494597800 0.245681600 0.079835020
0.994930070 0.995123110 0.080339790
0.328353710 0.328245180 0.157238280
0.077823440 0.578340570 0.156743210
0.077851190 0.328306240 0.157357800
0.827921230 0.578117790 0.157172820
0.578140590 0.078754590 0.157806470
0.578018570 0.828703530 0.157584880
0.327859410 0.078943420 0.157633150
0.827732680 0.829177890 0.157511450
0.578583860 0.578350470 0.157047800
0.578987570 0.328211230 0.157243030
0.328038830 0.578552370 0.156785930
0.828665120 0.327770530 0.157537780
0.327346930 0.830102700 0.156950260
0.077918410 0.078571180 0.157786760
0.078418580 0.827924530 0.158009290
0.828337240 0.078353950 0.157951670
0.412494010 0.409929900 0.235252730
0.411747020 0.160759570 0.236872570
0.160608730 0.409959890 0.235311500
0.661764520 0.161234980 0.237040980
0.161344730 0.660978880 0.235807270
0.910916200 0.911699220 0.237157530
0.909317210 0.662200090 0.235460520
0.661013950 0.911880560 0.236939530
0.161274440 0.160836120 0.236857930
0.910794430 0.411319700 0.236614100
0.911351890 0.161298710 0.237094880
0.662342670 0.411072020 0.236471740
0.411334150 0.911943030 0.236703330
0.411754960 0.663736040 0.234581590
0.161550270 0.911869210 0.236878210
0.661333900 0.661674490 0.236605210
0.545987630 0.399181640 0.328733540
0.464187060 0.566896670 0.301371450
0.245717310 0.508884010 0.330513390
0.101163720 0.644992980 0.330076600
0.432775370 0.518792450 0.327223420
0.150970340 0.550802340 0.317370080
0.595706110 0.340884380 0.373530720
0.346856500 0.458589560 0.397191490
0.472729020 0.469950180 0.392107640
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)
0.66085389 0.66297815 0.00064633
0.41106526 0.91302371 0.00056326
0.41098477 0.66308175 0.00060114
0.16082164 0.91305786 0.00087945
0.91085270 0.41289260 0.00068769
0.91114538 0.16271246 0.00105090
0.66105773 0.41287129 0.00071542
0.16098562 0.16303101 0.00069616
0.91092110 0.91299893 0.00107255
0.91064553 0.66314790 0.00055935
0.66083130 0.91296264 0.00080816
0.16088207 0.66304896 0.00052338
0.66103926 0.16274497 0.00089685
0.41113676 0.41281767 0.00065249
0.41108125 0.16277940 0.00083425
0.16097092 0.41286621 0.00049084
0.74444906 0.74579659 0.07973263
0.74471821 0.49548735 0.07969251
0.49447504 0.74611738 0.07958827
0.99451849 0.49576240 0.07940305
0.49457864 0.99578336 0.07994444
0.24470934 0.24593875 0.07973489
0.24454502 0.99625077 0.07962919
0.99496471 0.24558757 0.07990303
0.49452844 0.49579474 0.07952132
0.24437190 0.74579528 0.07961818
0.24448449 0.49568762 0.07934843
0.99462257 0.74559959 0.07973590
0.74488240 0.24538865 0.07988929
0.74447926 0.99571639 0.08005868
0.49459780 0.24568160 0.07983502
0.99493007 0.99512311 0.08033979
0.32835371 0.32824518 0.15723828
0.07782344 0.57834057 0.15674321
0.07785119 0.32830624 0.15735780
0.82792123 0.57811779 0.15717282
0.57814059 0.07875459 0.15780647
0.57801857 0.82870353 0.15758488
0.32785941 0.07894342 0.15763315
0.82773268 0.82917789 0.15751145
0.57858386 0.57835047 0.15704780
0.57898757 0.32821123 0.15724303
0.32803883 0.57855237 0.15678593
0.82866512 0.32777053 0.15753778
0.32734693 0.83010270 0.15695026
0.07791841 0.07857118 0.15778676
0.07841858 0.82792453 0.15800929
0.82833724 0.07835395 0.15795167
0.41249401 0.40992990 0.23525273
0.41174702 0.16075957 0.23687257
0.16060873 0.40995989 0.23531150
0.66176452 0.16123498 0.23704098
0.16134473 0.66097888 0.23580727
0.91091620 0.91169922 0.23715753
0.90931721 0.66220009 0.23546052
0.66101395 0.91188056 0.23693953
0.16127444 0.16083612 0.23685793
0.91079443 0.41131970 0.23661410
0.91135189 0.16129871 0.23709488
0.66234267 0.41107202 0.23647174
0.41133415 0.91194303 0.23670333
0.41175496 0.66373604 0.23458159
0.16155027 0.91186921 0.23687821
0.66133390 0.66167449 0.23660521
0.54598763 0.39918164 0.32873354
0.46418706 0.56689667 0.30137145
0.24571731 0.50888401 0.33051339
0.10116372 0.64499298 0.33007660
0.43277537 0.51879245 0.32722342
0.15097034 0.55080234 0.31737008
0.59570611 0.34088438 0.37353072
0.34685650 0.45858956 0.39719149
0.47272902 0.46995018 0.39210764
position of ions in cartesian coordinates (Angst):
11.00200593 6.36560880 0.01877745
9.61873947 8.76643033 0.01636406
8.23230655 6.36660352 0.01746457
6.84450305 8.76675822 0.02555014
12.38738095 3.96440330 0.01997905
11.00376499 1.56228960 0.03053118
9.61781123 3.96419869 0.02078468
2.68858541 1.56534817 0.02022513
15.16045328 8.76619240 0.03116016
13.77236160 6.36723866 0.01625047
12.38753177 8.76584397 0.02347900
5.45926142 6.36628868 0.01520545
8.23104393 1.56260174 0.02605566
6.84666545 3.96368386 0.01895641
5.45997559 1.56293232 0.02423697
4.07337115 3.96414992 0.01426009
12.38791694 7.16079306 2.31642523
11.00332444 4.75743980 2.31525964
9.61825852 7.16387314 2.31223122
13.77435963 4.76008070 2.30685013
11.00341778 9.56105012 2.32257882
4.07641667 2.36138985 2.31649088
8.23391137 9.56553797 2.31342004
12.39247538 2.35801798 2.32137576
8.23119975 4.76039121 2.31028616
6.84360474 7.16078048 2.31310018
5.45839393 4.75936270 2.30526329
15.16047330 7.15890156 2.31652023
9.61873538 2.35610804 2.32097658
13.77366945 9.56040710 2.32589777
6.84547927 2.35892081 2.31939990
16.54710346 9.55471070 2.33406469
5.46003485 3.15165802 4.56815131
4.06882213 5.55295800 4.55376833
2.68307721 3.15224429 4.57162366
12.38384556 5.55081897 4.56624954
6.84635836 0.75616506 4.58465860
11.00230932 7.95682706 4.57822088
4.07256298 0.75797812 4.57962324
13.77349401 7.96138164 4.57608756
9.62075718 5.55305305 4.56261741
8.23859893 3.15133205 4.56828931
6.84410898 5.55499161 4.55500945
11.00430569 3.14710065 4.57685251
8.23089440 7.97026124 4.55978364
1.29942888 0.75440404 4.58408598
5.45897637 7.94934746 4.59055101
9.61804240 0.75231830 4.58887701
6.84570494 3.93595683 6.83465926
5.45616009 1.54353885 6.88171952
4.05324455 3.93624478 6.83636667
8.23071426 1.54810352 6.88661224
5.45291550 6.34641274 6.85076999
15.15319408 8.75371319 6.88999830
13.75238051 6.35813823 6.84069607
12.38355834 8.75545433 6.88366487
2.67962026 1.54427385 6.88129420
12.37801563 3.94930105 6.87421035
10.99821749 1.54871543 6.88817817
9.62208307 3.94692294 6.87007445
9.61572993 8.75605414 6.87680269
8.24447259 6.37288571 6.81516103
6.84599208 8.75534536 6.88188338
11.00010098 6.35309166 6.87395207
8.26615278 3.83275702 9.55050228
8.28895786 5.44307898 8.75556757
5.54521560 4.88606831 9.60221122
4.69707770 6.19292354 9.58952141
7.67403634 4.98120456 9.50662965
4.72713764 5.28854868 9.22036636
8.49420865 3.27301376 10.85196842
6.38773085 4.40316433 11.53937086
7.84624378 4.51224373 11.39167275
--------------------------------------------------------------------------------------------------------
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 4618 (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) : 0.4224762E+04 (-0.2538191E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14393.525791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005082 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739330
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -404024.84257065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70190011
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00350644
eigenvalues EBANDS = 2478.07266396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.76205262 eV
energy without entropy = 4224.75854618 energy(sigma->0) = 4224.76088381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4327573E+04 (-0.3925048E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14393.525791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005082 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739330
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -404024.84257065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70190011
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00422220
eigenvalues EBANDS = -1849.50139591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.81129149 eV
energy without entropy = -102.81551369 energy(sigma->0) = -102.81269889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3226992E+03 (-0.3021384E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14393.525791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005082 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739330
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -404024.84257065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70190011
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00120512
eigenvalues EBANDS = -2172.19762249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.51053515 eV
energy without entropy = -425.51174027 energy(sigma->0) = -425.51093686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8665791E+01 (-0.8529800E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14393.525791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005082 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739330
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -404024.84257065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70190011
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01159706
eigenvalues EBANDS = -2180.87380513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.17632585 eV
energy without entropy = -434.18792291 energy(sigma->0) = -434.18019154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.3025337E+00 (-0.3016511E+00)
number of electron 674.0000009 magnetization 69.8674056
augmentation part 188.2742545 magnetization 53.6835429
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14393.525791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99147E+01 rms(broyden)= 0.99144E+01
rms(prec ) = 0.99903E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739330
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -404024.84257065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70190011
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01170794
eigenvalues EBANDS = -2181.17644968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.47885953 eV
energy without entropy = -434.49056747 energy(sigma->0) = -434.48276218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9686
total energy-change (2. order) : 0.4801803E+02 (-0.1103376E+02)
number of electron 674.0000010 magnetization 67.1984033
augmentation part 199.3081667 magnetization 50.2509695
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.803470 electrons x Angstroem
Tr[quadrupol] -14380.623455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018886 eV
added-field ion interaction 9.245585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72716E+01 rms(broyden)= 0.72711E+01
rms(prec ) = 0.78123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9018
0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.87900987
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403188.68763126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50103521
PAW double counting = 52021.23687819 -50313.10425675
entropy T*S EENTRO = 0.01213689
eigenvalues EBANDS = -2893.61524025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.46083235 eV
energy without entropy = -386.47296924 energy(sigma->0) = -386.46487798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.4171832E+03 (-0.4396288E+02)
number of electron 674.0000008 magnetization 65.7229562
augmentation part 181.2597512 magnetization 46.5729037
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.409133 electrons x Angstroem
Tr[quadrupol] -14385.739951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.201716 eV
added-field ion interaction -341.464525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15793E+02 rms(broyden)= 0.15793E+02
rms(prec ) = 0.20882E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5872
1.0483 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1010.98606985
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403960.32518555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43285137
PAW double counting = 55827.01609686 -54151.39529545
entropy T*S EENTRO = -0.00425960
eigenvalues EBANDS = -2146.67153845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -803.64402521 eV
energy without entropy = -803.63976561 energy(sigma->0) = -803.64260535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9952
total energy-change (2. order) : 0.3098996E+03 (-0.1019473E+02)
number of electron 674.0000010 magnetization 62.8333904
augmentation part 195.5244492 magnetization 51.1110137
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.799848 electrons x Angstroem
Tr[quadrupol] -14394.420027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.094771 eV
added-field ion interaction 79.781759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90935E+01 rms(broyden)= 0.90932E+01
rms(prec ) = 0.10157E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6185
1.3780 0.3182 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.33929947
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403732.57202524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.95469421
PAW double counting = 57796.37923814 -56144.55562166
entropy T*S EENTRO = -0.00959154
eigenvalues EBANDS = -2462.59770073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.74447159 eV
energy without entropy = -493.73488005 energy(sigma->0) = -493.74127441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.5516707E+02 (-0.6650596E+01)
number of electron 674.0000009 magnetization 60.5816129
augmentation part 199.2770403 magnetization 49.5695258
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.907172 electrons x Angstroem
Tr[quadrupol] -14373.236314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024076 eV
added-field ion interaction -29.385497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66539E+01 rms(broyden)= 0.66537E+01
rms(prec ) = 0.91620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6916
1.6466 0.6457 0.3565 0.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.24273825
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403114.10673227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.56654776
PAW double counting = 60559.03656017 -58937.19583965
entropy T*S EENTRO = -0.01290326
eigenvalues EBANDS = -2891.42500838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.57740162 eV
energy without entropy = -438.56449836 energy(sigma->0) = -438.57310053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10347
total energy-change (2. order) : 0.6558193E+02 (-0.3459218E+01)
number of electron 674.0000010 magnetization 58.4488067
augmentation part 199.4720793 magnetization 42.6635952
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.900065 electrons x Angstroem
Tr[quadrupol] -14405.700864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.105619 eV
added-field ion interaction -84.224063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23801E+01 rms(broyden)= 0.23797E+01
rms(prec ) = 0.30777E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
1.7532 0.6705 0.6705 0.3213 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1269.32262890
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403875.44086298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25203770
PAW double counting = 60721.50521032 -59093.46757742
entropy T*S EENTRO = -0.01875842
eigenvalues EBANDS = -2018.46539031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.99547644 eV
energy without entropy = -372.97671802 energy(sigma->0) = -372.98922363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10398
total energy-change (2. order) :-0.6025455E+00 (-0.1708763E+01)
number of electron 674.0000010 magnetization 56.8960051
augmentation part 201.0577339 magnetization 40.1494378
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.702210 electrons x Angstroem
Tr[quadrupol] -14404.224335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014426 eV
added-field ion interaction -35.317096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32493E+01 rms(broyden)= 0.32489E+01
rms(prec ) = 0.37779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6933
2.0758 0.6917 0.4940 0.4940 0.2853 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.32078912
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403739.37143679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74437147
PAW double counting = 61248.48883049 -59624.35031777
entropy T*S EENTRO = -0.01542352
eigenvalues EBANDS = -2199.73207067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.59802191 eV
energy without entropy = -373.58259839 energy(sigma->0) = -373.59288074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10015
total energy-change (2. order) : 0.1573972E+01 (-0.4186940E+00)
number of electron 674.0000010 magnetization 55.4190314
augmentation part 201.0607373 magnetization 37.6441535
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.152473 electrons x Angstroem
Tr[quadrupol] -14403.551407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000680 eV
added-field ion interaction -5.848804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22651E+01 rms(broyden)= 0.22650E+01
rms(prec ) = 0.28904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
2.1517 0.6819 0.5261 0.5261 0.1188 0.3168 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.80282640
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403723.56171600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.83559911
PAW double counting = 61866.33489145 -60247.84138672
entropy T*S EENTRO = 0.00723868
eigenvalues EBANDS = -2236.91873852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.02404983 eV
energy without entropy = -372.03128850 energy(sigma->0) = -372.02646272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) :-0.2315798E+01 (-0.2879488E+00)
number of electron 674.0000010 magnetization 53.9919458
augmentation part 200.8058160 magnetization 38.1556369
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.010729 electrons x Angstroem
Tr[quadrupol] -14398.640252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.443591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14515E+01 rms(broyden)= 0.14514E+01
rms(prec ) = 0.15452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6710
2.0956 0.6227 0.6227 0.6650 0.6650 0.1189 0.2892 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20871661
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403652.53039737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.20820497
PAW double counting = 62221.38866112 -60606.13885156
entropy T*S EENTRO = -0.00608392
eigenvalues EBANDS = -2308.78733337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.33984776 eV
energy without entropy = -374.33376383 energy(sigma->0) = -374.33781978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) :-0.4703083E+01 (-0.1465877E+00)
number of electron 674.0000010 magnetization 52.7826250
augmentation part 200.7009945 magnetization 36.7841598
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.046259 electrons x Angstroem
Tr[quadrupol] -14394.976350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 1.498446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14655E+01 rms(broyden)= 0.14654E+01
rms(prec ) = 0.17141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6544
2.0241 0.9094 0.9094 0.5166 0.5166 0.1189 0.3143 0.3143 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15069411
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403593.97673198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.35539129
PAW double counting = 62111.48646411 -60494.11761443
entropy T*S EENTRO = -0.00070161
eigenvalues EBANDS = -2373.25766774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.04293048 eV
energy without entropy = -379.04222887 energy(sigma->0) = -379.04269661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) :-0.2314565E+01 (-0.8557754E-01)
number of electron 674.0000010 magnetization 50.2220765
augmentation part 200.5947880 magnetization 34.2432765
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.108519 electrons x Angstroem
Tr[quadrupol] -14394.139027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction 3.191402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12649E+01 rms(broyden)= 0.12649E+01
rms(prec ) = 0.15279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
1.9828 1.2130 1.2130 0.5046 0.5046 0.5363 0.1189 0.3638 0.3014 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.84336872
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403581.58264328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.99665505
PAW double counting = 61971.45942573 -60351.54868070
entropy T*S EENTRO = -0.00533108
eigenvalues EBANDS = -2390.83752539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.35749519 eV
energy without entropy = -381.35216410 energy(sigma->0) = -381.35571816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.6261804E+01 (-0.1958452E+00)
number of electron 674.0000010 magnetization 47.5141576
augmentation part 200.3602193 magnetization 32.2902786
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.323325 electrons x Angstroem
Tr[quadrupol] -14392.916684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003058 eV
added-field ion interaction 17.226064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12464E+01 rms(broyden)= 0.12464E+01
rms(prec ) = 0.14497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.0876 1.3398 1.3398 0.7084 0.5332 0.5332 0.1189 0.3714 0.2840 0.2840
0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.87531704
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403564.55874459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.92244938
PAW double counting = 61973.95339426 -60352.56995209
entropy T*S EENTRO = -0.01112334
eigenvalues EBANDS = -2425.54787533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.61929890 eV
energy without entropy = -387.60817556 energy(sigma->0) = -387.61559112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10994
total energy-change (2. order) :-0.3418002E+01 (-0.1269702E+00)
number of electron 674.0000010 magnetization 45.7852540
augmentation part 200.2496443 magnetization 31.0193244
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.518533 electrons x Angstroem
Tr[quadrupol] -14391.989705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007866 eV
added-field ion interaction 33.814720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84463E+00 rms(broyden)= 0.84461E+00
rms(prec ) = 0.95694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
2.1583 1.6395 1.0917 0.8304 0.5542 0.5542 0.4725 0.1189 0.3126 0.3126
0.2860 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.45916502
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403545.24677782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.29327138
PAW double counting = 62044.91712308 -60423.47299234
entropy T*S EENTRO = -0.01040212
eigenvalues EBANDS = -2462.29392377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.03730079 eV
energy without entropy = -391.02689868 energy(sigma->0) = -391.03383342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) :-0.2590337E+01 (-0.4164302E-01)
number of electron 674.0000010 magnetization 44.1773433
augmentation part 200.2834074 magnetization 30.0673114
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.586256 electrons x Angstroem
Tr[quadrupol] -14391.548879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010055 eV
added-field ion interaction 43.478588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78676E+00 rms(broyden)= 0.78675E+00
rms(prec ) = 0.88119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7031
2.2243 1.7370 0.9356 0.9356 0.5693 0.5693 0.4520 0.4520 0.1189 0.3929
0.3006 0.2470 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.12084373
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403523.00595032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.25871979
PAW double counting = 62022.71457591 -60401.22831164
entropy T*S EENTRO = -0.01166344
eigenvalues EBANDS = -2494.79308783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.62763804 eV
energy without entropy = -393.61597460 energy(sigma->0) = -393.62375022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.1829272E+01 (-0.2936395E-01)
number of electron 674.0000010 magnetization 40.8131681
augmentation part 200.3276466 magnetization 27.3849627
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.653027 electrons x Angstroem
Tr[quadrupol] -14390.565871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012476 eV
added-field ion interaction 44.533768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73889E+00 rms(broyden)= 0.73888E+00
rms(prec ) = 0.82319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7628
2.4978 1.7655 1.2254 1.2254 0.6789 0.6789 0.5378 0.5378 0.1189 0.3557
0.2975 0.2975 0.2589 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.17360374
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403504.84499617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.92929300
PAW double counting = 61981.35728246 -60359.68911325
entropy T*S EENTRO = -0.01296669
eigenvalues EBANDS = -2514.68724918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.45691032 eV
energy without entropy = -395.44394363 energy(sigma->0) = -395.45258809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11926
total energy-change (2. order) :-0.3242086E+01 (-0.8550293E-01)
number of electron 674.0000010 magnetization 37.0139797
augmentation part 200.3603601 magnetization 24.9010937
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.725814 electrons x Angstroem
Tr[quadrupol] -14389.825233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015412 eV
added-field ion interaction 49.497563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72787E+00 rms(broyden)= 0.72787E+00
rms(prec ) = 0.80036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7873
2.8357 1.9067 1.4047 1.4047 0.6809 0.6809 0.5384 0.5384 0.1189 0.3915
0.3006 0.3006 0.2741 0.2029 0.2309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.13446236
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403486.65556470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.67344448
PAW double counting = 61904.43137543 -60282.20541834
entropy T*S EENTRO = -0.00783396
eigenvalues EBANDS = -2539.38669724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.69899621 eV
energy without entropy = -398.69116225 energy(sigma->0) = -398.69638489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12262
total energy-change (2. order) :-0.3110642E+01 (-0.8893908E-01)
number of electron 674.0000010 magnetization 31.3093991
augmentation part 200.3101566 magnetization 20.3720999
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.789280 electrons x Angstroem
Tr[quadrupol] -14388.701123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018225 eV
added-field ion interaction 37.341297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57323E+00 rms(broyden)= 0.57322E+00
rms(prec ) = 0.61348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8736
3.8535 2.2129 1.5033 1.5033 0.7358 0.7358 0.5443 0.5443 0.6022 0.1189
0.3304 0.3304 0.3070 0.2559 0.2043 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.97538284
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403476.60097334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.40086586
PAW double counting = 61813.21987493 -60190.16854156
entropy T*S EENTRO = -0.01108011
eigenvalues EBANDS = -2538.94240244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.80963806 eV
energy without entropy = -401.79855795 energy(sigma->0) = -401.80594469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13110
total energy-change (2. order) :-0.4974062E+01 (-0.1687033E+00)
number of electron 674.0000010 magnetization 25.9517865
augmentation part 200.1022229 magnetization 17.0383059
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.714594 electrons x Angstroem
Tr[quadrupol] -14389.183792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014939 eV
added-field ion interaction 31.675766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48780E+00 rms(broyden)= 0.48779E+00
rms(prec ) = 0.50575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9238
4.9426 2.2912 1.5728 1.5728 0.7762 0.7762 0.5450 0.5450 0.5689 0.1189
0.3994 0.3255 0.3060 0.3060 0.2585 0.2035 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.31313834
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403487.59311624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.52746330
PAW double counting = 61656.35844497 -60031.83826393
entropy T*S EENTRO = -0.01835379
eigenvalues EBANDS = -2524.85024835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.78369994 eV
energy without entropy = -406.76534615 energy(sigma->0) = -406.77758201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12677
total energy-change (2. order) :-0.3329325E+01 (-0.1222594E+00)
number of electron 674.0000010 magnetization 23.7262085
augmentation part 199.9466229 magnetization 17.0114557
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.567759 electrons x Angstroem
Tr[quadrupol] -14390.396563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009430 eV
added-field ion interaction 23.473032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46243E+00 rms(broyden)= 0.46242E+00
rms(prec ) = 0.47011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
5.2233 2.3354 1.6086 1.6086 0.7821 0.7821 0.5450 0.5450 0.4837 0.4837
0.1189 0.3363 0.2931 0.2931 0.2702 0.2143 0.2060 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.11591240
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403506.91544215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83346307
PAW double counting = 61530.29434742 -59904.95489889
entropy T*S EENTRO = -0.02857648
eigenvalues EBANDS = -2498.77506592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11302477 eV
energy without entropy = -410.08444829 energy(sigma->0) = -410.10349928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11125
total energy-change (2. order) :-0.1041055E+01 (-0.2045211E-01)
number of electron 674.0000010 magnetization 24.4920225
augmentation part 199.9030721 magnetization 18.9204383
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.516940 electrons x Angstroem
Tr[quadrupol] -14392.127841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007818 eV
added-field ion interaction 39.880284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47387E+00 rms(broyden)= 0.47386E+00
rms(prec ) = 0.47820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
5.1542 2.2997 1.5802 1.5802 0.7863 0.7863 0.5448 0.5448 0.3311 0.5213
0.5213 0.1189 0.3268 0.3092 0.3092 0.2697 0.2465 0.2039 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.52477742
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403518.47073903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92573784
PAW double counting = 61489.63321936 -59864.24225601
entropy T*S EENTRO = -0.03136017
eigenvalues EBANDS = -2503.81069508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15407991 eV
energy without entropy = -411.12271974 energy(sigma->0) = -411.14362652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10303
total energy-change (2. order) : 0.1564451E+00 (-0.2455266E-02)
number of electron 674.0000010 magnetization 26.3576558
augmentation part 199.9175650 magnetization 20.3529021
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.577143 electrons x Angstroem
Tr[quadrupol] -14392.398898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009745 eV
added-field ion interaction 54.856641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47582E+00 rms(broyden)= 0.47582E+00
rms(prec ) = 0.48528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8912
5.1565 2.2729 1.5404 1.5404 1.2049 0.8024 0.8024 0.5443 0.5443 0.5923
0.5923 0.1189 0.3278 0.3278 0.3023 0.3023 0.2544 0.2034 0.2034 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.49920715
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403514.17177740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.06948738
PAW double counting = 61501.73310138 -59876.33946842
entropy T*S EENTRO = -0.03135903
eigenvalues EBANDS = -2523.07406164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99763481 eV
energy without entropy = -410.96627577 energy(sigma->0) = -410.98718179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11241
total energy-change (2. order) : 0.4790559E+00 (-0.8377992E-02)
number of electron 674.0000010 magnetization 29.6332776
augmentation part 199.9588048 magnetization 22.4635141
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.613481 electrons x Angstroem
Tr[quadrupol] -14390.703271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011010 eV
added-field ion interaction 40.006477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46032E+00 rms(broyden)= 0.46031E+00
rms(prec ) = 0.46822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9571
5.3971 2.6721 2.2756 1.5250 1.5250 0.8575 0.8575 0.5438 0.5438 0.6552
0.6552 0.1189 0.4043 0.3326 0.3149 0.3149 0.2761 0.2538 0.2040 0.1927
0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.64777709
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403499.93860273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54701784
PAW double counting = 61525.24161372 -59899.86789498
entropy T*S EENTRO = -0.02572377
eigenvalues EBANDS = -2522.44000187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51857893 eV
energy without entropy = -410.49285516 energy(sigma->0) = -410.51000434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11955
total energy-change (2. order) : 0.4137201E+00 (-0.1460193E-01)
number of electron 674.0000010 magnetization 34.3209417
augmentation part 200.0125080 magnetization 25.4534426
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.686267 electrons x Angstroem
Tr[quadrupol] -14388.851156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013778 eV
added-field ion interaction 34.515241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48189E+00 rms(broyden)= 0.48188E+00
rms(prec ) = 0.49232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0522
5.6082 4.8759 2.2998 1.5282 1.5282 0.9493 0.9493 0.5437 0.5437 0.6521
0.6521 0.5215 0.1189 0.3390 0.3390 0.3129 0.3129 0.2568 0.2435 0.2038
0.1936 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.15377403
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403474.66286747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.15921896
PAW double counting = 61557.86360549 -59932.65442052
entropy T*S EENTRO = -0.00895444
eigenvalues EBANDS = -2542.27245066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10485887 eV
energy without entropy = -410.09590443 energy(sigma->0) = -410.10187406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12261
total energy-change (2. order) : 0.6755385E+00 (-0.1696519E-01)
number of electron 674.0000010 magnetization 27.4824015
augmentation part 200.0209862 magnetization 17.3156851
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.819409 electrons x Angstroem
Tr[quadrupol] -14387.190005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019643 eV
added-field ion interaction 38.766719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65577E+00 rms(broyden)= 0.65576E+00
rms(prec ) = 0.66070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
6.9135 2.2676 1.4333 1.4333 1.5673 1.5673 0.9483 0.9483 0.5438 0.5438
0.6677 0.6677 0.5787 0.1189 0.3389 0.3389 0.3110 0.3110 0.2570 0.2475
0.2038 0.1934 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.39938697
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403449.87550214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27603393
PAW double counting = 61596.45110267 -59971.31256372
entropy T*S EENTRO = -0.00788400
eigenvalues EBANDS = -2571.67712987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.42932039 eV
energy without entropy = -409.42143639 energy(sigma->0) = -409.42669239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12817
total energy-change (2. order) :-0.1460683E+01 (-0.3124497E-01)
number of electron 674.0000010 magnetization 17.0748805
augmentation part 200.0181263 magnetization 8.7580028
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.620695 electrons x Angstroem
Tr[quadrupol] -14390.701328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011271 eV
added-field ion interaction 49.736577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50546E+00 rms(broyden)= 0.50546E+00
rms(prec ) = 0.51598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
10.2741 2.2307 1.7478 1.7478 1.6916 1.6916 0.9823 0.9823 0.5439 0.5439
0.6729 0.6729 0.6369 0.1189 0.3732 0.3309 0.3309 0.3014 0.3014 0.2567
0.2481 0.2038 0.1933 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.37761661
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403486.92595922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51924051
PAW double counting = 61535.22819663 -59910.14812007
entropy T*S EENTRO = -0.01053963
eigenvalues EBANDS = -2545.24767415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89000357 eV
energy without entropy = -410.87946393 energy(sigma->0) = -410.88649036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15009
total energy-change (2. order) :-0.7673651E+00 (-0.1123800E+00)
number of electron 674.0000010 magnetization 11.6080442
augmentation part 199.9208327 magnetization 8.0197682
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.109239 electrons x Angstroem
Tr[quadrupol] -14394.384596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction 4.516322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61678E+00 rms(broyden)= 0.61674E+00
rms(prec ) = 0.63130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
13.0058 2.2292 1.8633 1.8633 1.7596 1.7596 1.0009 1.0009 0.5440 0.5440
0.6688 0.6688 0.5989 0.4903 0.1189 0.3391 0.3391 0.3048 0.3048 0.2628
0.2534 0.2286 0.2038 0.1933 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.16828338
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403556.24247328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70547879
PAW double counting = 61446.91464185 -59822.21173862
entropy T*S EENTRO = -0.02064049
eigenvalues EBANDS = -2430.28815602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.65736863 eV
energy without entropy = -411.63672814 energy(sigma->0) = -411.65048847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13213
total energy-change (2. order) :-0.1200043E+01 (-0.2299560E-01)
number of electron 674.0000010 magnetization 3.2039237
augmentation part 199.8722732 magnetization 1.5275940
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.124438 electrons x Angstroem
Tr[quadrupol] -14397.174397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction -3.288297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56042E+00 rms(broyden)= 0.56041E+00
rms(prec ) = 0.57024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
16.6049 2.2396 1.9613 1.9613 1.7043 1.7043 0.9858 0.9858 0.5439 0.5439
0.6926 0.6926 0.6294 0.6294 0.1189 0.3448 0.3448 0.3056 0.3056 0.3021
0.2568 0.2438 0.2038 0.1933 0.1753 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.36356087
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403595.86203271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51845167
PAW double counting = 61399.62399858 -59775.11851746
entropy T*S EENTRO = 0.00276399
eigenvalues EBANDS = -2382.70287220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.85741150 eV
energy without entropy = -412.86017549 energy(sigma->0) = -412.85833283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13327
total energy-change (2. order) :-0.5080490E+00 (-0.3107361E-01)
number of electron 674.0000010 magnetization 2.9972233
augmentation part 199.8684502 magnetization 2.4751726
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.398124 electrons x Angstroem
Tr[quadrupol] -14401.273130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004637 eV
added-field ion interaction -22.399050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36684E+00 rms(broyden)= 0.36683E+00
rms(prec ) = 0.39068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
16.6298 2.2189 2.0037 2.0037 1.6801 1.6801 0.9534 0.9534 0.5439 0.5439
0.6846 0.6846 0.6478 0.6308 0.1189 0.3434 0.3434 0.3005 0.3005 0.2918
0.2575 0.2102 0.2102 0.1757 0.1942 0.2038 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.24862383
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403652.65644278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99532517
PAW double counting = 61332.80722062 -59708.65021655
entropy T*S EENTRO = 0.00347024
eigenvalues EBANDS = -2306.43067676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.36546047 eV
energy without entropy = -413.36893071 energy(sigma->0) = -413.36661722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.2612610E+00 (-0.9156905E-03)
number of electron 674.0000010 magnetization 3.7717502
augmentation part 199.8825661 magnetization 3.3408799
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.374799 electrons x Angstroem
Tr[quadrupol] -14401.010542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004110 eV
added-field ion interaction -26.678055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35028E+00 rms(broyden)= 0.35028E+00
rms(prec ) = 0.37734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
17.8696 1.9238 1.9238 1.9988 1.9988 1.9548 0.9939 0.9939 0.9140 0.9140
0.5439 0.5439 0.6491 0.6491 0.6062 0.6062 0.1189 0.3395 0.3395 0.3244
0.3004 0.3004 0.2562 0.2464 0.2038 0.1933 0.1750 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.97014618
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403650.78114620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69485020
PAW double counting = 61344.03571627 -59720.10884159
entropy T*S EENTRO = 0.00250234
eigenvalues EBANDS = -2303.75718445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62672149 eV
energy without entropy = -413.62922383 energy(sigma->0) = -413.62755561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11331
total energy-change (2. order) :-0.5064110E+00 (-0.3339379E-02)
number of electron 674.0000010 magnetization 3.5047197
augmentation part 199.9631099 magnetization 2.9489767
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.350375 electrons x Angstroem
Tr[quadrupol] -14400.068278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003591 eV
added-field ion interaction -28.075690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27821E+00 rms(broyden)= 0.27820E+00
rms(prec ) = 0.29584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
20.3284 2.2625 2.2625 1.9082 1.9082 1.5106 1.2620 1.2620 0.9318 0.9318
0.5439 0.5439 0.6644 0.6644 0.5753 0.5753 0.1189 0.3530 0.3530 0.3158
0.3158 0.3005 0.2876 0.2559 0.2465 0.2038 0.1933 0.1750 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.57302973
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403625.01080305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98055919
PAW double counting = 61398.48141907 -59775.44791078
entropy T*S EENTRO = 0.00269579
eigenvalues EBANDS = -2327.02935819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.13313246 eV
energy without entropy = -414.13582825 energy(sigma->0) = -414.13403106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.4465214E+00 (-0.3247977E-02)
number of electron 674.0000010 magnetization 3.1317097
augmentation part 200.0312188 magnetization 2.6316740
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.424733 electrons x Angstroem
Tr[quadrupol] -14400.382637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005278 eV
added-field ion interaction -21.361587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24764E+00 rms(broyden)= 0.24764E+00
rms(prec ) = 0.28651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
21.1305 2.3756 2.3756 1.8311 1.8311 1.5020 1.3242 1.3242 0.9156 0.9156
0.5439 0.5439 0.6466 0.6466 0.6145 0.4758 0.4758 0.1189 0.3682 0.3288
0.3288 0.2949 0.2949 0.2561 0.2478 0.2349 0.2038 0.1933 0.1750 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.28544652
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403607.83374979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34995987
PAW double counting = 61434.82795080 -59812.57546776
entropy T*S EENTRO = 0.00197137
eigenvalues EBANDS = -2349.95300060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57965382 eV
energy without entropy = -414.58162519 energy(sigma->0) = -414.58031094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.4418414E-01 (-0.7610009E-03)
number of electron 674.0000010 magnetization 2.7928093
augmentation part 200.0360362 magnetization 2.3749820
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.421562 electrons x Angstroem
Tr[quadrupol] -14400.844660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005199 eV
added-field ion interaction -14.913210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20299E+00 rms(broyden)= 0.20299E+00
rms(prec ) = 0.22026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
21.7532 2.4972 2.4972 1.7503 1.7503 1.4938 1.3196 1.3196 1.0024 1.0024
0.5439 0.5439 0.6669 0.6669 0.6565 0.5823 0.5823 0.1189 0.3666 0.3396
0.3396 0.3049 0.3049 0.2960 0.2562 0.2463 0.2038 0.1933 0.1750 0.1679
0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.73390232
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403607.47525746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24958187
PAW double counting = 61438.25820932 -59816.11681502
entropy T*S EENTRO = 0.00153019
eigenvalues EBANDS = -2356.59222494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62383796 eV
energy without entropy = -414.62536815 energy(sigma->0) = -414.62434802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10820
total energy-change (2. order) :-0.1843599E+00 (-0.1064424E-02)
number of electron 674.0000010 magnetization 2.4876336
augmentation part 200.0460476 magnetization 2.1475475
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.371115 electrons x Angstroem
Tr[quadrupol] -14400.693027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004029 eV
added-field ion interaction -20.879455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19091E+00 rms(broyden)= 0.19090E+00
rms(prec ) = 0.21705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
22.2950 2.6241 2.6241 1.6811 1.6811 1.4384 1.3275 1.3275 1.1237 1.1237
0.7363 0.7363 0.5439 0.5439 0.6089 0.6089 0.6036 0.4292 0.1189 0.3438
0.3438 0.3059 0.3059 0.3099 0.2606 0.2541 0.2466 0.2038 0.1933 0.1749
0.1685 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.76882662
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403602.76892374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98817191
PAW double counting = 61447.91906253 -59825.95063363
entropy T*S EENTRO = 0.00107375
eigenvalues EBANDS = -2355.08301109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80819790 eV
energy without entropy = -414.80927164 energy(sigma->0) = -414.80855581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11203
total energy-change (2. order) :-0.1086439E+00 (-0.1219847E-02)
number of electron 674.0000010 magnetization 2.3175998
augmentation part 200.0662703 magnetization 2.0163374
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.338408 electrons x Angstroem
Tr[quadrupol] -14400.580607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003350 eV
added-field ion interaction -12.981212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13548E+00 rms(broyden)= 0.13548E+00
rms(prec ) = 0.15713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
22.7078 2.6395 2.6395 1.6471 1.6471 1.6705 1.4594 1.4594 1.0425 1.0425
0.7786 0.7786 0.5439 0.5439 0.6492 0.6492 0.5431 0.5431 0.1189 0.3689
0.3689 0.3226 0.3226 0.2995 0.2995 0.2571 0.2502 0.2449 0.2038 0.1933
0.1750 0.1684 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.66774905
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403589.43276049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75382649
PAW double counting = 61460.80198520 -59839.06544534
entropy T*S EENTRO = -0.00030863
eigenvalues EBANDS = -2375.95912380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91684177 eV
energy without entropy = -414.91653313 energy(sigma->0) = -414.91673889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10514
total energy-change (2. order) :-0.1892130E+00 (-0.4658536E-03)
number of electron 674.0000010 magnetization 2.2643078
augmentation part 200.0833716 magnetization 1.9841413
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.304720 electrons x Angstroem
Tr[quadrupol] -14399.735892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002716 eV
added-field ion interaction -17.143972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10311E+00 rms(broyden)= 0.10311E+00
rms(prec ) = 0.10920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
22.9038 2.6780 2.6780 1.9754 1.6386 1.6386 1.5076 1.5076 1.0099 1.0099
0.8413 0.8413 0.5439 0.5439 0.6556 0.6556 0.5738 0.4607 0.4186 0.4186
0.1189 0.3613 0.3247 0.3247 0.2996 0.2996 0.2569 0.2470 0.2452 0.2038
0.1933 0.1750 0.1683 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.50562264
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403572.38593765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48841978
PAW double counting = 61459.47118241 -59837.73642824
entropy T*S EENTRO = -0.00041000
eigenvalues EBANDS = -2388.76573952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10605482 eV
energy without entropy = -415.10564482 energy(sigma->0) = -415.10591815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11053
total energy-change (2. order) :-0.1990878E+00 (-0.5464953E-03)
number of electron 674.0000010 magnetization 2.1888707
augmentation part 200.1009903 magnetization 1.9111585
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.254264 electrons x Angstroem
Tr[quadrupol] -14398.855462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001891 eV
added-field ion interaction -15.822538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91876E-01 rms(broyden)= 0.91875E-01
rms(prec ) = 0.96202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
23.0157 2.9226 2.9226 2.1675 1.6549 1.6549 1.4863 1.4863 1.0065 1.0065
0.9124 0.9124 0.5439 0.5439 0.6514 0.6514 0.6425 0.5415 0.5415 0.4391
0.1189 0.3576 0.3286 0.3286 0.3017 0.3017 0.2751 0.2558 0.2466 0.2373
0.2038 0.1933 0.1750 0.1683 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.82788172
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403551.00726937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22386191
PAW double counting = 61460.08565848 -59838.31056968
entropy T*S EENTRO = -0.00017173
eigenvalues EBANDS = -2411.44176971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30514262 eV
energy without entropy = -415.30497089 energy(sigma->0) = -415.30508537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11950
total energy-change (2. order) :-0.1349652E+00 (-0.8058800E-03)
number of electron 674.0000010 magnetization 1.9008672
augmentation part 200.1204122 magnetization 1.6216882
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.177224 electrons x Angstroem
Tr[quadrupol] -14397.757032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000919 eV
added-field ion interaction -11.028418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87763E-01 rms(broyden)= 0.87760E-01
rms(prec ) = 0.93664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
23.1483 3.2116 3.2116 2.2269 1.6818 1.6818 1.4798 1.4798 0.9520 0.9520
0.9886 0.9886 0.5439 0.5439 0.6865 0.6865 0.6616 0.5925 0.5925 0.4728
0.1189 0.3498 0.3498 0.3181 0.3181 0.3014 0.3014 0.2565 0.2470 0.2441
0.2038 0.1933 0.1750 0.1959 0.1683 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.62297382
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403522.08965905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00796616
PAW double counting = 61468.67897713 -59846.89104086
entropy T*S EENTRO = -0.00008635
eigenvalues EBANDS = -2445.08647446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44010785 eV
energy without entropy = -415.44002150 energy(sigma->0) = -415.44007907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11891
total energy-change (2. order) :-0.4514460E-01 (-0.7004394E-03)
number of electron 674.0000010 magnetization 1.3392957
augmentation part 200.1352088 magnetization 1.0913057
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.106407 electrons x Angstroem
Tr[quadrupol] -14396.828409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -5.986587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63485E-01 rms(broyden)= 0.63482E-01
rms(prec ) = 0.66793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
23.3331 3.6299 3.6299 2.2365 1.7036 1.7036 1.4640 1.4640 1.3059 0.9870
0.9870 0.8455 0.8455 0.7765 0.5439 0.5439 0.6358 0.6358 0.5506 0.5506
0.1189 0.3823 0.3823 0.3252 0.3252 0.3015 0.3015 0.2838 0.2563 0.2466
0.2412 0.2038 0.1933 0.1750 0.1650 0.1682 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.66539314
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403496.19649242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88276798
PAW double counting = 61478.69667302 -59856.92059991
entropy T*S EENTRO = -0.00045818
eigenvalues EBANDS = -2475.92977184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48525245 eV
energy without entropy = -415.48479427 energy(sigma->0) = -415.48509972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12197
total energy-change (2. order) :-0.5211881E-01 (-0.8659770E-03)
number of electron 674.0000010 magnetization 0.8926720
augmentation part 200.1549307 magnetization 0.7214382
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.024701 electrons x Angstroem
Tr[quadrupol] -14395.719963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.873832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43985E-01 rms(broyden)= 0.43981E-01
rms(prec ) = 0.45603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
23.5202 3.8664 3.8664 1.7094 1.7094 2.0697 1.9156 1.3161 1.3161 0.9613
0.9613 0.9695 0.9695 0.7998 0.5439 0.5439 0.6314 0.6314 0.5381 0.5381
0.5442 0.1189 0.3614 0.3614 0.3241 0.3241 0.3010 0.3010 0.2822 0.2563
0.2466 0.2406 0.2038 0.1933 0.1750 0.1649 0.1685 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77846158
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403466.09755693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73634752
PAW double counting = 61492.19564583 -59870.47790820
entropy T*S EENTRO = -0.00120161
eigenvalues EBANDS = -2510.98839522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53737126 eV
energy without entropy = -415.53616964 energy(sigma->0) = -415.53697072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11893
total energy-change (2. order) :-0.7468838E-01 (-0.7200305E-03)
number of electron 674.0000010 magnetization 0.5639598
augmentation part 200.1702511 magnetization 0.4551681
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.043863 electrons x Angstroem
Tr[quadrupol] -14394.522941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 1.159082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38041E-01 rms(broyden)= 0.38037E-01
rms(prec ) = 0.42782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4535
23.8402 5.1983 3.2912 2.4037 2.4037 1.7109 1.7109 1.3550 1.3550 1.0437
0.9385 0.9385 0.8768 0.8768 0.5439 0.5439 0.7112 0.6294 0.6294 0.5783
0.5783 0.1189 0.3774 0.3774 0.3242 0.3242 0.3246 0.2995 0.2995 0.2663
0.2562 0.2466 0.2411 0.2038 0.1933 0.1750 0.1650 0.1687 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81133693
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403438.09003958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59254429
PAW double counting = 61503.98324282 -59882.30031342
entropy T*S EENTRO = -0.00123448
eigenvalues EBANDS = -2540.92483196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61205964 eV
energy without entropy = -415.61082516 energy(sigma->0) = -415.61164815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12320
total energy-change (2. order) :-0.7812663E-01 (-0.9498186E-03)
number of electron 674.0000010 magnetization 0.3099513
augmentation part 200.1853474 magnetization 0.2439279
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.101259 electrons x Angstroem
Tr[quadrupol] -14393.222573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000300 eV
added-field ion interaction 7.207603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32627E-01 rms(broyden)= 0.32624E-01
rms(prec ) = 0.35114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
24.1853 6.6769 2.7371 2.7371 2.6999 1.7085 1.7085 1.4009 1.4009 1.0964
0.9428 0.9428 0.8607 0.8607 0.8609 0.5439 0.5439 0.6300 0.6300 0.5599
0.5599 0.5399 0.1189 0.3776 0.3776 0.3262 0.3262 0.3022 0.3022 0.2929
0.2636 0.2562 0.2467 0.2401 0.2038 0.1933 0.1750 0.1650 0.1686 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.85961431
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403407.18343809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45067967
PAW double counting = 61516.34127379 -59894.70962198
entropy T*S EENTRO = -0.00113336
eigenvalues EBANDS = -2577.76479638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69018627 eV
energy without entropy = -415.68905291 energy(sigma->0) = -415.68980848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.3936715E-01 (-0.3701674E-03)
number of electron 674.0000010 magnetization 0.1093983
augmentation part 200.1884874 magnetization 0.0811031
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.131595 electrons x Angstroem
Tr[quadrupol] -14392.527921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000507 eV
added-field ion interaction 6.225820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28263E-01 rms(broyden)= 0.28262E-01
rms(prec ) = 0.31220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
24.4574 7.8617 2.9399 2.9399 2.4336 1.7069 1.7069 1.3924 1.3924 1.1876
1.1876 0.9401 0.9401 0.8461 0.8461 0.5439 0.5439 0.6261 0.6261 0.6386
0.5740 0.5740 0.1189 0.4037 0.3691 0.3272 0.3272 0.3306 0.3017 0.3017
0.2837 0.2566 0.2526 0.2465 0.2404 0.2038 0.1933 0.1750 0.1650 0.1686
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.87762478
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403395.30014528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38935872
PAW double counting = 61518.76508925 -59897.16216109
entropy T*S EENTRO = -0.00128145
eigenvalues EBANDS = -2588.61527410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72955341 eV
energy without entropy = -415.72827196 energy(sigma->0) = -415.72912626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11295
total energy-change (2. order) :-0.4915445E-01 (-0.2692911E-03)
number of electron 674.0000010 magnetization 0.0332998
augmentation part 200.1848415 magnetization 0.0362894
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.116245 electrons x Angstroem
Tr[quadrupol] -14392.366505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction 8.967960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33681E-01 rms(broyden)= 0.33680E-01
rms(prec ) = 0.41524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
24.5427 8.3806 3.0775 3.0775 2.2467 1.7072 1.7072 1.3941 1.3941 1.4081
1.2329 0.9445 0.9445 0.8389 0.8389 0.5439 0.5439 0.6396 0.6396 0.6499
0.5710 0.5710 0.4449 0.4318 0.1189 0.3530 0.3394 0.3209 0.3209 0.3013
0.3013 0.2784 0.2560 0.2465 0.2499 0.2397 0.2038 0.1933 0.1750 0.1650
0.1686 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.61987613
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403391.02401327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34073931
PAW double counting = 61516.43462629 -59894.83305127
entropy T*S EENTRO = -0.00140369
eigenvalues EBANDS = -2595.63271713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77870787 eV
energy without entropy = -415.77730417 energy(sigma->0) = -415.77823997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.3784670E-01 (-0.1255519E-03)
number of electron 674.0000010 magnetization -0.1528923
augmentation part 200.1804194 magnetization -0.1345103
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.117257 electrons x Angstroem
Tr[quadrupol] -14392.178766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction 5.897345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17642E-01 rms(broyden)= 0.17642E-01
rms(prec ) = 0.19520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
24.8433 8.9471 3.2987 3.2987 2.1980 2.1980 1.7066 1.7066 1.3530 1.3530
1.1844 0.9470 0.9470 0.8787 0.8787 0.5439 0.5439 0.7355 0.7355 0.6347
0.6347 0.5713 0.5713 0.4486 0.1189 0.3713 0.3713 0.3278 0.3278 0.3054
0.3054 0.3061 0.2765 0.2561 0.2466 0.2494 0.2398 0.2038 0.1933 0.1750
0.1650 0.1686 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.54925343
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403391.31461556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31309963
PAW double counting = 61514.23015261 -59892.62285308
entropy T*S EENTRO = -0.00127224
eigenvalues EBANDS = -2592.28755512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81655457 eV
energy without entropy = -415.81528233 energy(sigma->0) = -415.81613049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11914
total energy-change (2. order) :-0.5761198E-01 (-0.2079243E-03)
number of electron 674.0000010 magnetization -0.1881518
augmentation part 200.1717647 magnetization -0.1328171
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.087664 electrons x Angstroem
Tr[quadrupol] -14392.312455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction 6.763016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16962E-01 rms(broyden)= 0.16961E-01
rms(prec ) = 0.20196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
24.8960 9.5743 3.3997 3.3997 2.4033 2.4033 1.7070 1.7070 1.3604 1.3604
1.2366 0.9414 0.9414 0.9187 0.9187 0.7722 0.7722 0.5439 0.5439 0.6346
0.6346 0.5709 0.5463 0.5463 0.1189 0.3847 0.3847 0.3351 0.3351 0.3141
0.3141 0.3021 0.3021 0.2760 0.2561 0.2465 0.2494 0.2398 0.2038 0.1933
0.1750 0.1650 0.1686 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.41510264
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403395.27842654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27767681
PAW double counting = 61507.31884353 -59885.67976287
entropy T*S EENTRO = -0.00120319
eigenvalues EBANDS = -2589.24363270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87416655 eV
energy without entropy = -415.87296336 energy(sigma->0) = -415.87376549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11061
total energy-change (2. order) :-0.3954527E-01 (-0.6806092E-04)
number of electron 674.0000010 magnetization -0.1715623
augmentation part 200.1664455 magnetization -0.1121298
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.074223 electrons x Angstroem
Tr[quadrupol] -14392.370553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 6.833348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14570E-01 rms(broyden)= 0.14569E-01
rms(prec ) = 0.17375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
24.8673 9.9280 2.8829 2.7024 2.2394 2.2394 1.5872 1.5872 1.2682 1.1369
1.1369 0.9036 0.9036 0.7167 0.7167 0.7425 0.7425 0.6106 0.6106 0.4515
0.0925 0.3915 0.3674 0.3279 0.3279 0.3309 0.1755 0.1650 0.1686 0.1679
0.1927 0.2034 0.3120 0.2858 0.2749 0.2749 0.2571 0.2475 0.2461 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.48549791
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403397.50964742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25153431
PAW double counting = 61504.94687757 -59883.29109787
entropy T*S EENTRO = -0.00118988
eigenvalues EBANDS = -2587.11292221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91371182 eV
energy without entropy = -415.91252194 energy(sigma->0) = -415.91331519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11581
total energy-change (2. order) :-0.3965743E-01 (-0.7983497E-04)
number of electron 674.0000010 magnetization -0.0871161
augmentation part 200.1593226 magnetization -0.0362019
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.056291 electrons x Angstroem
Tr[quadrupol] -14392.432958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 3.838835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10400E-01 rms(broyden)= 0.10398E-01
rms(prec ) = 0.10918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5753
24.7627 10.6223 3.0535 2.6896 2.2638 2.2638 1.5684 1.5684 1.4874 1.1820
1.1820 0.8745 0.8745 0.7186 0.7186 0.7552 0.7552 0.6285 0.6285 0.0830
0.5423 0.4382 0.4000 0.1759 0.1650 0.1684 0.1679 0.1928 0.2034 0.3503
0.3270 0.3270 0.3300 0.3084 0.2859 0.2752 0.2570 0.2562 0.2485 0.2453
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.49105361
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403402.93729456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23152723
PAW double counting = 61502.09491482 -59880.42608810
entropy T*S EENTRO = -0.00126870
eigenvalues EBANDS = -2578.72344932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95336925 eV
energy without entropy = -415.95210054 energy(sigma->0) = -415.95294635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10594
total energy-change (2. order) :-0.1329227E-01 (-0.1986387E-04)
number of electron 674.0000010 magnetization -0.0400782
augmentation part 200.1581944 magnetization -0.0104304
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.049489 electrons x Angstroem
Tr[quadrupol] -14392.399581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 2.784296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58891E-02 rms(broyden)= 0.58885E-02
rms(prec ) = 0.64205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5640
24.7151 10.9721 3.1358 2.6771 2.2909 2.2909 1.5493 1.5493 1.5467 1.2233
1.2233 0.8651 0.8651 0.8127 0.8127 0.7266 0.7266 0.7146 0.5908 0.5908
0.0831 0.4559 0.3738 0.3738 0.3567 0.3274 0.3274 0.3283 0.3089 0.1759
0.1650 0.1684 0.1679 0.1928 0.2034 0.2856 0.2754 0.2572 0.2516 0.2453
0.2453 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.43653571
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403403.68610975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22223570
PAW double counting = 61502.15428265 -59880.48297098
entropy T*S EENTRO = -0.00134339
eigenvalues EBANDS = -2576.92652722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96666151 eV
energy without entropy = -415.96531812 energy(sigma->0) = -415.96621372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9148
total energy-change (2. order) :-0.5257129E-02 (-0.9141441E-05)
number of electron 674.0000010 magnetization -0.0165859
augmentation part 200.1585041 magnetization 0.0002776
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.044363 electrons x Angstroem
Tr[quadrupol] -14392.409373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 2.363545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55859E-02 rms(broyden)= 0.55856E-02
rms(prec ) = 0.76228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5651
24.6758 11.3442 3.2768 2.6722 2.3394 2.3394 1.5414 1.5414 1.4169 1.2964
1.2964 0.9871 0.9871 0.8733 0.8733 0.7215 0.7215 0.6877 0.6877 0.6206
0.6206 0.0891 0.4551 0.3964 0.3653 0.1754 0.1650 0.1686 0.1679 0.1929
0.2034 0.3284 0.3284 0.3296 0.3075 0.3075 0.2861 0.2720 0.2568 0.2493
0.2459 0.2447 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01579795
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403404.37750518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21883572
PAW double counting = 61501.57275553 -59879.89824348
entropy T*S EENTRO = -0.00137376
eigenvalues EBANDS = -2575.81942118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97191864 eV
energy without entropy = -415.97054488 energy(sigma->0) = -415.97146072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8740
total energy-change (2. order) :-0.3149342E-02 (-0.6375573E-05)
number of electron 674.0000010 magnetization 0.0004655
augmentation part 200.1590490 magnetization 0.0091377
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.040097 electrons x Angstroem
Tr[quadrupol] -14392.446439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 2.255941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47272E-02 rms(broyden)= 0.47270E-02
rms(prec ) = 0.66273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
24.6089 11.8097 3.7375 2.7135 2.4720 2.4720 1.5549 1.5549 1.6249 1.6249
1.1999 1.1999 0.8851 0.8851 0.8445 0.7610 0.7610 0.7205 0.7205 0.6032
0.6032 0.0893 0.4651 0.4046 0.4046 0.3447 0.3447 0.1754 0.1650 0.1679
0.1686 0.1929 0.2035 0.3251 0.3251 0.3111 0.2888 0.2859 0.2720 0.2567
0.2486 0.2450 0.2439 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90820468
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403405.19768211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21713200
PAW double counting = 61500.85762645 -59879.17959405
entropy T*S EENTRO = -0.00137955
eigenvalues EBANDS = -2574.89661117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97506798 eV
energy without entropy = -415.97368843 energy(sigma->0) = -415.97460813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8507
total energy-change (2. order) :-0.2051838E-02 (-0.6357775E-05)
number of electron 674.0000010 magnetization 0.0095322
augmentation part 200.1593472 magnetization 0.0113198
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.035032 electrons x Angstroem
Tr[quadrupol] -14392.510274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 2.284544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27231E-02 rms(broyden)= 0.27227E-02
rms(prec ) = 0.37641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
18.7595 9.1491 3.6694 2.3567 2.1526 1.8775 1.3270 1.3270 1.2241 1.2241
1.2019 1.0086 1.0086 0.8451 0.5967 0.5967 0.6839 0.6839 0.6004 0.5253
0.0417 0.3889 0.3623 0.1647 0.1680 0.1680 0.1772 0.1927 0.3442 0.3301
0.3186 0.3130 0.2305 0.2907 0.2831 0.2781 0.2506 0.2413 0.2448 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93681911
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403406.41184660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21768317
PAW double counting = 61500.39428440 -59878.71417163
entropy T*S EENTRO = -0.00138116
eigenvalues EBANDS = -2573.71574287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97711982 eV
energy without entropy = -415.97573867 energy(sigma->0) = -415.97665944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6624
total energy-change (2. order) : 0.5455367E-03 (-0.1338952E-05)
number of electron 674.0000010 magnetization -0.0004831
augmentation part 200.1598183 magnetization -0.0010367
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.033464 electrons x Angstroem
Tr[quadrupol] -14392.545962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 2.282093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20090E-02 rms(broyden)= 0.20087E-02
rms(prec ) = 0.26737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
18.7743 9.4454 3.9206 2.3015 2.3015 1.7851 1.3276 1.3276 1.1246 1.1246
1.1526 1.1526 1.0356 1.0356 0.7359 0.7359 0.6082 0.6082 0.6132 0.5278
0.0396 0.4108 0.3756 0.3646 0.1647 0.1680 0.1680 0.1765 0.1927 0.3395
0.3226 0.3148 0.3071 0.2907 0.2302 0.2806 0.2704 0.2502 0.2409 0.2461
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93437095
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403407.06221538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22012297
PAW double counting = 61500.63320091 -59878.95459587
entropy T*S EENTRO = -0.00135403
eigenvalues EBANDS = -2573.06333959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97657428 eV
energy without entropy = -415.97522025 energy(sigma->0) = -415.97612294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6645
total energy-change (2. order) :-0.4514840E-03 (-0.8634728E-06)
number of electron 674.0000010 magnetization -0.0096895
augmentation part 200.1595111 magnetization -0.0086062
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.031379 electrons x Angstroem
Tr[quadrupol] -14392.572317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 2.233519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18112E-02 rms(broyden)= 0.18109E-02
rms(prec ) = 0.25320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
18.7560 9.6798 4.0376 2.3086 2.3086 1.3588 1.3588 1.7635 1.3862 1.2363
1.2363 1.2142 0.9770 0.9770 0.7928 0.7928 0.5999 0.5999 0.6209 0.5837
0.5282 0.0399 0.3908 0.3716 0.3588 0.1647 0.1680 0.1680 0.1766 0.1927
0.3246 0.3177 0.3130 0.2296 0.2966 0.2890 0.2804 0.2633 0.2497 0.2411
0.2460 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88580100
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403407.60747459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22101513
PAW double counting = 61500.74110363 -59879.06330745
entropy T*S EENTRO = -0.00136682
eigenvalues EBANDS = -2572.47003242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97702577 eV
energy without entropy = -415.97565895 energy(sigma->0) = -415.97657016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6588
total energy-change (2. order) :-0.3767256E-03 (-0.6980135E-06)
number of electron 674.0000010 magnetization -0.0111203
augmentation part 200.1593992 magnetization -0.0081592
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.029707 electrons x Angstroem
Tr[quadrupol] -14392.573237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.760011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15707E-02 rms(broyden)= 0.15703E-02
rms(prec ) = 0.21501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
18.8320 10.0456 4.1456 2.3109 2.3109 1.3404 1.3404 1.7880 1.7193 1.3199
1.3199 1.1709 1.0047 1.0047 0.8280 0.8280 0.6001 0.6001 0.6628 0.6156
0.5296 0.0406 0.4199 0.3859 0.3623 0.1647 0.1680 0.1680 0.1766 0.1927
0.3347 0.3261 0.3176 0.3127 0.2299 0.2872 0.2872 0.2800 0.2566 0.2411
0.2484 0.2464 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41229620
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403408.05837251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22149718
PAW double counting = 61500.83671659 -59879.15986850
entropy T*S EENTRO = -0.00136529
eigenvalues EBANDS = -2571.54554193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97740249 eV
energy without entropy = -415.97603720 energy(sigma->0) = -415.97694740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6055
total energy-change (2. order) :-0.3206279E-03 (-0.7181504E-06)
number of electron 674.0000010 magnetization -0.0025940
augmentation part 200.1593900 magnetization 0.0007623
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.028213 electrons x Angstroem
Tr[quadrupol] -14392.591238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.587330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76195E-03 rms(broyden)= 0.76115E-03
rms(prec ) = 0.90112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
19.2777 10.6324 4.2977 2.3015 2.3015 2.2311 1.7921 1.2981 1.2981 1.3495
1.3495 1.1184 0.9250 0.9250 1.0055 1.0055 0.6051 0.6051 0.6521 0.6521
0.6031 0.0417 0.5265 0.3951 0.3686 0.3630 0.1647 0.1681 0.1681 0.1761
0.1926 0.3292 0.3179 0.3158 0.3158 0.2905 0.2299 0.2831 0.2742 0.2411
0.2506 0.2431 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23961793
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403408.55951645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22210379
PAW double counting = 61500.92974178 -59879.25396927
entropy T*S EENTRO = -0.00136147
eigenvalues EBANDS = -2570.87157520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97772312 eV
energy without entropy = -415.97636165 energy(sigma->0) = -415.97726930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5403
total energy-change (2. order) :-0.1315759E-03 (-0.4111814E-06)
number of electron 674.0000010 magnetization -0.0020517
augmentation part 200.1593903 magnetization -0.0008724
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.027034 electrons x Angstroem
Tr[quadrupol] -14392.608760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.520959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39296E-03 rms(broyden)= 0.39150E-03
rms(prec ) = 0.44418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
14.9678 9.2945 3.9269 2.2291 2.1165 2.1165 1.3684 1.3684 1.5576 1.2384
1.2384 0.8342 0.8342 0.7309 0.7309 0.7853 0.0482 0.6507 0.6053 0.6053
0.4149 0.3866 0.3866 0.1772 0.1648 0.1678 0.1683 0.3425 0.3425 0.2182
0.3250 0.3183 0.2904 0.2833 0.2740 0.2641 0.2510 0.2406 0.2475 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17324837
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403408.97747093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22276242
PAW double counting = 61500.90746341 -59879.23155629
entropy T*S EENTRO = -0.00136377
eigenvalues EBANDS = -2570.38817366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97785470 eV
energy without entropy = -415.97649093 energy(sigma->0) = -415.97740011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3950
total energy-change (2. order) :-0.7915920E-04 (-0.1420027E-06)
number of electron 674.0000010 magnetization 0.0002518
augmentation part 200.1594487 magnetization 0.0011000
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.026362 electrons x Angstroem
Tr[quadrupol] -14392.618499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.483165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26795E-03 rms(broyden)= 0.26586E-03
rms(prec ) = 0.31778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
15.2395 9.5720 3.9972 2.4298 2.4298 2.2389 1.3406 1.3406 1.5003 1.2673
1.2673 0.7853 0.7853 0.7962 0.7962 0.7318 0.7318 0.7345 0.0487 0.6369
0.5833 0.4028 0.3858 0.3685 0.1773 0.1648 0.1682 0.1680 0.3369 0.3369
0.2175 0.3183 0.2918 0.2918 0.2828 0.2723 0.2624 0.2403 0.2504 0.2473
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13545534
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403409.18425009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22287794
PAW double counting = 61500.81876398 -59879.14270220
entropy T*S EENTRO = -0.00136363
eigenvalues EBANDS = -2570.14395096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97793386 eV
energy without entropy = -415.97657022 energy(sigma->0) = -415.97747931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3901
total energy-change (2. order) :-0.8315912E-04 (-0.1097617E-06)
number of electron 674.0000010 magnetization -0.0016954
augmentation part 200.1594708 magnetization -0.0013521
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.025645 electrons x Angstroem
Tr[quadrupol] -14392.631424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.519331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26427E-03 rms(broyden)= 0.26215E-03
rms(prec ) = 0.33382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
15.2712 9.6541 4.1066 2.5526 2.5526 2.2336 1.3330 1.3330 1.4482 1.3535
1.3535 0.8826 0.8826 0.9643 0.7054 0.7054 0.7751 0.6795 0.6229 0.6229
0.0488 0.4159 0.3943 0.3832 0.3613 0.1772 0.1648 0.1681 0.1681 0.2163
0.3342 0.3231 0.3119 0.2921 0.2838 0.2777 0.2623 0.2623 0.2393 0.2424
0.2493 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17162256
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403409.38612940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22305423
PAW double counting = 61500.74684058 -59879.07058980
entropy T*S EENTRO = -0.00136432
eigenvalues EBANDS = -2569.97868662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97801702 eV
energy without entropy = -415.97665270 energy(sigma->0) = -415.97756224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4202
total energy-change (2. order) :-0.8897389E-04 (-0.1026712E-06)
number of electron 674.0000010 magnetization -0.0029867
augmentation part 200.1595239 magnetization -0.0023599
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.026525 electrons x Angstroem
Tr[quadrupol] -14392.588970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.621788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92845E-03 rms(broyden)= 0.92781E-03
rms(prec ) = 0.13555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
15.1929 9.6208 4.1040 2.5818 2.5818 2.2160 1.3955 1.3955 1.6482 1.4034
1.4034 0.8273 0.8273 0.9628 0.7405 0.7405 0.8054 0.0255 0.6494 0.6494
0.6503 0.5853 0.4061 0.3870 0.3870 0.3559 0.1755 0.1648 0.1677 0.1684
0.2156 0.3242 0.3203 0.3038 0.2927 0.2827 0.2778 0.2605 0.2605 0.2356
0.2419 0.2483 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27407833
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403409.49013362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22297799
PAW double counting = 61500.69837857 -59879.02202253
entropy T*S EENTRO = -0.00136202
eigenvalues EBANDS = -2568.97725846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97810599 eV
energy without entropy = -415.97674397 energy(sigma->0) = -415.97765198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2554
total energy-change (2. order) :-0.3525963E-04 (-0.1192811E-07)
number of electron 674.0000010 magnetization -0.0026509
augmentation part 200.1595250 magnetization -0.0017933
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.026670 electrons x Angstroem
Tr[quadrupol] -14392.565931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.147748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64135E-03 rms(broyden)= 0.64048E-03
rms(prec ) = 0.93301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
15.2863 9.8127 4.1452 2.7529 2.7529 2.2200 1.8644 1.3780 1.3780 1.3356
1.3356 1.2561 0.8531 0.8531 0.7298 0.7298 0.8008 0.7598 0.7598 0.0270
0.6280 0.6280 0.5060 0.3925 0.3925 0.3838 0.3556 0.1750 0.1648 0.1677
0.1685 0.2157 0.3241 0.3167 0.3054 0.2941 0.2835 0.2782 0.2593 0.2593
0.2356 0.2414 0.2473 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80003786
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403409.49859132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22287178
PAW double counting = 61500.67217803 -59878.99563122
entropy T*S EENTRO = -0.00136357
eigenvalues EBANDS = -2568.49487857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97814125 eV
energy without entropy = -415.97677768 energy(sigma->0) = -415.97768673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2974
total energy-change (2. order) :-0.4505890E-04 (-0.3264489E-07)
number of electron 674.0000010 magnetization -0.0000073
augmentation part 200.1594903 magnetization 0.0007413
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.025950 electrons x Angstroem
Tr[quadrupol] -14392.560632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.011092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51989E-03 rms(broyden)= 0.51874E-03
rms(prec ) = 0.72832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
11.4096 8.1813 4.1102 2.7173 2.7173 1.9090 1.8226 1.5101 1.2355 1.2355
0.9374 0.9374 0.9750 0.8354 0.0080 0.5271 0.5271 0.7063 0.6819 0.5777
0.5674 0.5192 0.1647 0.1683 0.1677 0.2032 0.2032 0.3915 0.3745 0.3484
0.3469 0.3186 0.3075 0.2416 0.2440 0.2506 0.2471 0.2718 0.2879 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64119966
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403409.53302767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22283468
PAW double counting = 61500.67352971 -59878.99693389
entropy T*S EENTRO = -0.00136635
eigenvalues EBANDS = -2568.30165822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97818631 eV
energy without entropy = -415.97681996 energy(sigma->0) = -415.97773086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2993
total energy-change (2. order) :-0.2164055E-04 (-0.3591756E-07)
number of electron 674.0000010 magnetization -0.0002726
augmentation part 200.1594620 magnetization -0.0001353
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.025609 electrons x Angstroem
Tr[quadrupol] -14392.560178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -0.087354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49923E-03 rms(broyden)= 0.49811E-03
rms(prec ) = 0.73178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
11.3894 8.0736 4.4372 3.0959 2.6378 1.9734 1.8753 1.5946 1.2684 1.2684
0.9430 0.9430 0.9858 0.8481 0.5535 0.5535 0.0094 0.7117 0.6797 0.5790
0.5790 0.5286 0.4456 0.3859 0.3693 0.3504 0.1647 0.1683 0.1675 0.2002
0.1910 0.3264 0.3187 0.3069 0.2858 0.2812 0.2722 0.2503 0.2416 0.2442
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56493743
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403409.59254902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22296246
PAW double counting = 61500.68930856 -59879.01266333
entropy T*S EENTRO = -0.00136672
eigenvalues EBANDS = -2568.16607309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97820795 eV
energy without entropy = -415.97684123 energy(sigma->0) = -415.97775238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.2250407E-04 (-0.3562800E-07)
number of electron 674.0000010 magnetization -0.0004536
augmentation part 200.1594491 magnetization -0.0002609
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.025017 electrons x Angstroem
Tr[quadrupol] -14392.569076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.010693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72578E-03 rms(broyden)= 0.72501E-03
rms(prec ) = 0.10732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
11.4318 8.0065 4.5701 3.1863 2.6862 2.0375 1.7699 1.7699 1.2717 1.2717
0.9312 0.9312 1.0401 0.9461 0.0085 0.7556 0.5879 0.5879 0.6808 0.5926
0.5926 0.5538 0.5538 0.1647 0.1682 0.1675 0.1863 0.1993 0.3964 0.3813
0.3518 0.2416 0.2432 0.2469 0.2494 0.3240 0.3185 0.3146 0.2720 0.2979
0.2821 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64159967
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403409.66880425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22302645
PAW double counting = 61500.67430932 -59878.99766310
entropy T*S EENTRO = -0.00136639
eigenvalues EBANDS = -2568.16656791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97823045 eV
energy without entropy = -415.97686406 energy(sigma->0) = -415.97777499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2470
total energy-change (2. order) :-0.9240925E-05 (-0.1146295E-07)
number of electron 674.0000010 magnetization -0.0004536
augmentation part 200.1594491 magnetization -0.0002609
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.024808 electrons x Angstroem
Tr[quadrupol] -14392.572160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.010604 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168921
Ewald energy TEWEN = 353530.36660245
-Hartree energ DENC = -403409.71490113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22308823
PAW double counting = 61500.66243361 -59878.98580861
entropy T*S EENTRO = -0.00136575
eigenvalues EBANDS = -2568.12061103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97823969 eV
energy without entropy = -415.97687395 energy(sigma->0) = -415.97778445
--------------------------------------------------------------------------------------------------------
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 -73.9258 2 -73.9176 3 -73.9185 4 -73.9281 5 -73.9262
6 -73.9283 7 -73.9226 8 -73.9303 9 -73.9356 10 -73.9159
11 -73.9273 12 -73.9147 13 -73.9315 14 -73.9249 15 -73.9299
16 -73.9198 17 -74.4393 18 -74.4530 19 -74.4366 20 -74.4401
21 -74.4377 22 -74.4509 23 -74.4347 24 -74.4560 25 -74.4424
26 -74.4399 27 -74.4431 28 -74.4391 29 -74.4512 30 -74.4468
31 -74.4472 32 -74.4506 33 -74.4660 34 -74.4401 35 -74.4659
36 -74.4457 37 -74.4385 38 -74.4299 39 -74.4419 40 -74.4419
41 -74.4449 42 -74.4407 43 -74.4461 44 -74.4389 45 -74.4277
46 -74.4420 47 -74.4673 48 -74.4322 49 -73.9362 50 -73.9120
51 -73.9571 52 -73.9251 53 -73.9897 54 -73.8962 55 -73.9354
56 -73.9270 57 -73.9256 58 -73.9234 59 -73.9257 60 -73.9277
61 -73.9372 62 -73.9895 63 -73.9112 64 -73.9321 65 -38.6056
66 -39.2342 67 -39.5592 68 -40.0883 69 -76.8542 70 -76.3531
71 -76.0718 72 -75.8832 73 -94.7366
E-fermi : -0.2744 XC(G=0): -5.1457 alpha+bet : -5.3838
Fermi energy: -0.2744454232
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1601 1.00000
2 -20.8201 1.00000
3 -20.4918 1.00000
4 -19.9543 1.00000
5 -10.9082 1.00000
6 -9.8774 1.00000
7 -9.2306 1.00000
8 -8.5934 1.00000
9 -8.5087 1.00000
10 -8.0413 1.00000
11 -8.0381 1.00000
12 -8.0356 1.00000
13 -8.0350 1.00000
14 -8.0319 1.00000
15 -8.0275 1.00000
16 -7.4065 1.00000
17 -7.3523 1.00000
18 -7.1085 1.00000
19 -7.1070 1.00000
20 -7.1031 1.00000
21 -6.9667 1.00000
22 -6.9652 1.00000
23 -6.9632 1.00000
24 -6.9611 1.00000
25 -6.9561 1.00000
26 -6.9478 1.00000
27 -6.9425 1.00000
28 -6.9406 1.00000
29 -6.9386 1.00000
30 -6.5634 1.00000
31 -6.5050 1.00000
32 -6.5005 1.00000
33 -6.4981 1.00000
34 -6.4547 1.00000
35 -6.3438 1.00000
36 -6.2214 1.00000
37 -6.2031 1.00000
38 -6.2018 1.00000
39 -6.1992 1.00000
40 -6.1947 1.00000
41 -6.1938 1.00000
42 -6.1924 1.00000
43 -6.1894 1.00000
44 -6.1887 1.00000
45 -6.1863 1.00000
46 -6.1847 1.00000
47 -6.1818 1.00000
48 -6.1800 1.00000
49 -6.1776 1.00000
50 -6.1715 1.00000
51 -6.0968 1.00000
52 -6.0914 1.00000
53 -6.0874 1.00000
54 -6.0388 1.00000
55 -6.0342 1.00000
56 -6.0324 1.00000
57 -6.0298 1.00000
58 -6.0280 1.00000
59 -6.0246 1.00000
60 -5.8741 1.00000
61 -5.8417 1.00000
62 -5.8356 1.00000
63 -5.8327 1.00000
64 -5.8279 1.00000
65 -5.8240 1.00000
66 -5.7178 1.00000
67 -5.7145 1.00000
68 -5.7097 1.00000
69 -5.7082 1.00000
70 -5.7054 1.00000
71 -5.7041 1.00000
72 -5.4297 1.00000
73 -5.3648 1.00000
74 -5.3647 1.00000
75 -5.3601 1.00000
76 -5.3582 1.00000
77 -5.3573 1.00000
78 -5.3354 1.00000
79 -5.2722 1.00000
80 -5.2646 1.00000
81 -5.2357 1.00000
82 -5.2210 1.00000
83 -5.2101 1.00000
84 -5.1988 1.00000
85 -5.1954 1.00000
86 -5.1941 1.00000
87 -5.1774 1.00000
88 -5.1625 1.00000
89 -5.1590 1.00000
90 -5.1554 1.00000
91 -5.1548 1.00000
92 -5.1534 1.00000
93 -5.1256 1.00000
94 -4.9548 1.00000
95 -4.7613 1.00000
96 -4.7584 1.00000
97 -4.7478 1.00000
98 -4.7445 1.00000
99 -4.7409 1.00000
100 -4.7343 1.00000
101 -4.7006 1.00000
102 -4.6976 1.00000
103 -4.6929 1.00000
104 -4.6893 1.00000
105 -4.6877 1.00000
106 -4.6850 1.00000
107 -4.6836 1.00000
108 -4.6830 1.00000
109 -4.6813 1.00000
110 -4.6801 1.00000
111 -4.6737 1.00000
112 -4.6503 1.00000
113 -4.5648 1.00000
114 -4.5570 1.00000
115 -4.5534 1.00000
116 -4.5521 1.00000
117 -4.5487 1.00000
118 -4.5476 1.00000
119 -4.2918 1.00000
120 -4.2860 1.00000
121 -4.2690 1.00000
122 -4.2663 1.00000
123 -4.2615 1.00000
124 -4.2534 1.00000
125 -4.2499 1.00000
126 -4.2474 1.00000
127 -4.2430 1.00000
128 -4.1791 1.00000
129 -4.1773 1.00000
130 -4.1702 1.00000
131 -4.1341 1.00000
132 -4.1174 1.00000
133 -4.1120 1.00000
134 -4.1052 1.00000
135 -4.1023 1.00000
136 -4.0956 1.00000
137 -4.0949 1.00000
138 -4.0024 1.00000
139 -3.9626 1.00000
140 -3.9590 1.00000
141 -3.9585 1.00000
142 -3.9537 1.00000
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144 -3.9437 1.00000
145 -3.9407 1.00000
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148 -3.8292 1.00000
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152 -3.7228 1.00000
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154 -3.7181 1.00000
155 -3.7090 1.00000
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159 -3.5416 1.00000
160 -3.4764 1.00000
161 -3.4742 1.00000
162 -3.4702 1.00000
163 -3.4666 1.00000
164 -3.4633 1.00000
165 -3.4624 1.00000
166 -3.3817 1.00000
167 -3.3682 1.00000
168 -3.3669 1.00000
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170 -3.3551 1.00000
171 -3.3490 1.00000
172 -3.3419 1.00000
173 -3.3162 1.00000
174 -3.3060 1.00000
175 -3.2959 1.00000
176 -3.2913 1.00000
177 -3.2821 1.00000
178 -3.2809 1.00000
179 -3.2767 1.00000
180 -3.2743 1.00000
181 -3.2725 1.00000
182 -3.2699 1.00000
183 -3.2675 1.00000
184 -3.2645 1.00000
185 -3.2612 1.00000
186 -3.2608 1.00000
187 -3.2571 1.00000
188 -3.2543 1.00000
189 -3.2532 1.00000
190 -3.2467 1.00000
191 -3.2454 1.00000
192 -3.2424 1.00000
193 -3.2107 1.00000
194 -3.1456 1.00000
195 -3.1411 1.00000
196 -3.1328 1.00000
197 -3.1273 1.00000
198 -3.1252 1.00000
199 -3.1103 1.00000
200 -3.0848 1.00000
201 -3.0750 1.00000
202 -3.0642 1.00000
203 -3.0596 1.00000
204 -3.0542 1.00000
205 -3.0403 1.00000
206 -3.0050 1.00000
207 -2.9872 1.00000
208 -2.9769 1.00000
209 -2.9703 1.00000
210 -2.9564 1.00000
211 -2.9471 1.00000
212 -2.9427 1.00000
213 -2.9322 1.00000
214 -2.9232 1.00000
215 -2.7804 1.00000
216 -2.7427 1.00000
217 -2.6183 1.00000
218 -2.5736 1.00000
219 -2.5713 1.00000
220 -2.5644 1.00000
221 -2.5618 1.00000
222 -2.5585 1.00000
223 -2.5569 1.00000
224 -2.5070 1.00000
225 -2.5039 1.00000
226 -2.4985 1.00000
227 -2.4979 1.00000
228 -2.4961 1.00000
229 -2.4838 1.00000
230 -2.4479 1.00000
231 -2.4408 1.00000
232 -2.4355 1.00000
233 -2.3872 1.00000
234 -2.3714 1.00000
235 -2.3656 1.00000
236 -2.3010 1.00000
237 -2.2968 1.00000
238 -2.2937 1.00000
239 -2.2900 1.00000
240 -2.2885 1.00000
241 -2.2833 1.00000
242 -2.2717 1.00000
243 -2.2106 1.00000
244 -2.2039 1.00000
245 -2.2011 1.00000
246 -2.1926 1.00000
247 -2.1254 1.00000
248 -2.0650 1.00000
249 -1.9266 1.00000
250 -1.9161 1.00000
251 -1.9068 1.00000
252 -1.9033 1.00000
253 -1.9020 1.00000
254 -1.8971 1.00000
255 -1.8636 1.00000
256 -1.8450 1.00000
257 -1.8291 1.00000
258 -1.8257 1.00000
259 -1.8202 1.00000
260 -1.8170 1.00000
261 -1.8158 1.00000
262 -1.8118 1.00000
263 -1.7903 1.00000
264 -1.7881 1.00000
265 -1.7847 1.00000
266 -1.7816 1.00000
267 -1.7793 1.00000
268 -1.7743 1.00000
269 -1.6209 1.00000
270 -1.6142 1.00000
271 -1.6090 1.00000
272 -1.6028 1.00000
273 -1.6002 1.00000
274 -1.5995 1.00000
275 -1.5593 1.00000
276 -1.5439 1.00000
277 -1.5406 1.00000
278 -1.5350 1.00000
279 -1.5259 1.00000
280 -1.5001 1.00000
281 -1.4973 1.00000
282 -1.4876 1.00000
283 -1.4849 1.00000
284 -1.4800 1.00000
285 -1.4674 1.00000
286 -1.4549 1.00000
287 -1.4540 1.00000
288 -1.3568 1.00000
289 -1.3394 1.00000
290 -1.3339 1.00000
291 -1.3303 1.00000
292 -1.3254 1.00000
293 -1.3182 1.00000
294 -1.3142 1.00000
295 -1.2203 1.00000
296 -1.2177 1.00000
297 -1.2137 1.00000
298 -1.0420 1.00000
299 -1.0306 1.00000
300 -1.0100 1.00000
301 -0.8162 1.00000
302 -0.8116 1.00000
303 -0.8077 1.00000
304 -0.8072 1.00000
305 -0.8038 1.00000
306 -0.8029 1.00000
307 -0.7442 1.00000
308 -0.7397 1.00000
309 -0.6626 1.00000
310 -0.6201 1.00000
311 -0.6109 1.00000
312 -0.6070 1.00000
313 -0.6040 1.00000
314 -0.5894 1.00000
315 -0.5554 1.00000
316 -0.4944 1.00000
317 -0.4830 1.00000
318 -0.4613 1.00000
319 -0.4067 1.00059
320 -0.4050 1.00070
321 -0.4033 1.00081
322 -0.3006 0.88212
323 -0.2876 0.71422
324 -0.2445 0.08055
325 -0.2427 0.06480
326 -0.2389 0.03647
327 -0.2378 0.02941
328 -0.2336 0.00584
329 -0.2304 -0.00799
330 -0.2286 -0.01434
331 -0.2274 -0.01782
332 -0.2261 -0.02145
333 -0.2181 -0.03377
334 -0.2174 -0.03424
335 -0.2100 -0.03488
336 -0.1751 -0.00835
337 -0.1742 -0.00789
338 -0.1711 -0.00640
339 -0.0341 -0.00000
340 -0.0140 -0.00000
341 -0.0043 -0.00000
342 0.0033 -0.00000
343 0.0044 -0.00000
344 0.0071 -0.00000
345 0.0095 -0.00000
346 0.0165 -0.00000
347 0.0236 -0.00000
348 0.0272 -0.00000
349 0.0299 -0.00000
350 0.0321 -0.00000
351 0.0353 -0.00000
352 0.0374 -0.00000
353 0.1113 -0.00000
354 0.3095 -0.00000
355 0.3124 -0.00000
356 0.3141 -0.00000
357 0.3383 -0.00000
358 0.3388 -0.00000
359 0.3406 -0.00000
360 0.4052 -0.00000
361 0.6680 -0.00000
362 0.6816 -0.00000
363 0.7024 -0.00000
364 1.6991 0.00000
365 1.7920 0.00000
366 1.7935 0.00000
367 1.7940 0.00000
368 1.7953 0.00000
369 1.7967 0.00000
370 1.8058 0.00000
371 2.0566 0.00000
372 2.0943 0.00000
373 2.1065 0.00000
374 2.1130 0.00000
375 2.1179 0.00000
376 2.1265 0.00000
377 2.1512 0.00000
378 2.1552 0.00000
379 2.2529 0.00000
380 2.3195 0.00000
381 2.3279 0.00000
382 2.3343 0.00000
383 2.3346 0.00000
384 2.3589 0.00000
385 2.3873 0.00000
386 2.4589 0.00000
387 2.4689 0.00000
388 2.4750 0.00000
389 2.8043 0.00000
390 2.8061 0.00000
391 2.8201 0.00000
392 3.3897 0.00000
393 3.4322 0.00000
394 3.4380 0.00000
395 3.4608 0.00000
396 3.4806 0.00000
397 3.5117 0.00000
398 4.2708 0.00000
399 4.3717 0.00000
400 4.3824 0.00000
401 4.4287 0.00000
402 4.4552 0.00000
403 4.5333 0.00000
404 4.7928 0.00000
405 5.0881 0.00000
406 5.1906 0.00000
407 5.2587 0.00000
408 5.2943 0.00000
409 5.3222 0.00000
410 5.3317 0.00000
411 5.3599 0.00000
412 5.3923 0.00000
413 5.4933 0.00000
414 5.5998 0.00000
415 5.7301 0.00000
416 5.7537 0.00000
417 5.7706 0.00000
418 5.8332 0.00000
419 5.8437 0.00000
420 5.8932 0.00000
421 5.9412 0.00000
422 6.0095 0.00000
423 6.1954 0.00000
424 6.2689 0.00000
425 6.3461 0.00000
426 6.3562 0.00000
427 6.3735 0.00000
428 6.4012 0.00000
429 6.5257 0.00000
430 6.5466 0.00000
431 6.7196 0.00000
432 6.7674 0.00000
433 6.7947 0.00000
434 6.8421 0.00000
435 6.8490 0.00000
436 6.9436 0.00000
437 7.0380 0.00000
438 7.0667 0.00000
439 7.1065 0.00000
440 7.1212 0.00000
441 7.1486 0.00000
442 7.1784 0.00000
443 7.2405 0.00000
444 7.2724 0.00000
445 7.3244 0.00000
446 7.3513 0.00000
447 7.3873 0.00000
448 7.4400 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1600 1.00000
2 -20.8200 1.00000
3 -20.4918 1.00000
4 -19.9542 1.00000
5 -10.9081 1.00000
6 -9.6348 1.00000
7 -9.2310 1.00000
8 -8.9499 1.00000
9 -8.5927 1.00000
10 -8.3415 1.00000
11 -8.3395 1.00000
12 -8.2702 1.00000
13 -7.6348 1.00000
14 -7.4527 1.00000
15 -7.4499 1.00000
16 -7.3230 1.00000
17 -7.1671 1.00000
18 -7.1225 1.00000
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21 -7.1054 1.00000
22 -6.9371 1.00000
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24 -6.8798 1.00000
25 -6.7787 1.00000
26 -6.7772 1.00000
27 -6.7406 1.00000
28 -6.7128 1.00000
29 -6.7105 1.00000
30 -6.6371 1.00000
31 -6.6104 1.00000
32 -6.5942 1.00000
33 -6.5338 1.00000
34 -6.4960 1.00000
35 -6.4944 1.00000
36 -6.4612 1.00000
37 -6.4552 1.00000
38 -6.3877 1.00000
39 -6.3790 1.00000
40 -6.3758 1.00000
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48 -6.1343 1.00000
49 -6.1261 1.00000
50 -6.0662 1.00000
51 -6.0637 1.00000
52 -6.0390 1.00000
53 -6.0344 1.00000
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55 -6.0094 1.00000
56 -6.0018 1.00000
57 -5.9873 1.00000
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60 -5.9642 1.00000
61 -5.9611 1.00000
62 -5.9565 1.00000
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130 -4.1011 1.00000
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225 -2.4375 1.00000
226 -2.4336 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ 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) -37.73032
E6 (eV) : -19.9518
E8 (eV) : -17.7786
% 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 389036.11864388447.04483************ -393.95558 -181.31265 1.40131
Hartree399257.63806398784.73733************ -271.05459 -173.51490 37.14308
E(xc) -2990.39644 -2990.68318 -3009.09612 -0.50171 -0.22129 -0.17215
Local ************************806416.01747 646.03653 354.79173 -45.34759
n-local 309.31998 307.50270 242.73540 0.78661 3.23096 0.12214
augment 3335.95725 3336.88819 3450.37997 0.39320 -1.08005 -0.22442
Kinetic 9859.31351 9859.58070 10158.07969 18.57925 -1.71578 7.50731
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66031 -39.48800 -26.62906 -0.05009 0.00957 -0.02031
-------------------------------------------------------------------------------------
Total -68.64487 -68.01564 -0.20931 0.23362 0.18760 0.40938
in kB -35.56196 -35.23598 -0.10843 0.12103 0.09719 0.21208
external pressure = -23.64 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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0.418E+01 -.198E+02 -.774E+03 -.418E+01 0.197E+02 0.774E+03 0.336E-02 0.968E-01 0.218E+00 0.367E-03 0.411E-03 -.384E-01
-.384E+01 0.644E+01 -.784E+03 0.385E+01 -.644E+01 0.784E+03 -.160E-01 -.454E-02 0.379E+00 0.299E-03 0.341E-03 -.386E-01
0.115E+02 0.574E+02 -.242E+04 -.115E+02 -.580E+02 0.242E+04 0.287E-01 0.584E+00 0.162E+01 0.545E-03 0.294E-03 -.122E-01
0.272E+02 0.603E+02 -.260E+04 -.272E+02 -.605E+02 0.260E+04 -.203E-01 0.162E+00 0.100E+01 -.909E-04 -.273E-03 -.114E-01
0.699E+02 0.548E+02 -.251E+04 -.704E+02 -.557E+02 0.250E+04 0.458E+00 0.836E+00 0.221E+01 -.331E-03 -.376E-03 -.121E-01
-.128E+02 0.666E+02 -.258E+04 0.128E+02 -.667E+02 0.258E+04 -.256E-01 0.508E-01 0.933E+00 0.774E-04 0.172E-03 -.116E-01
0.220E+02 -.831E+02 -.246E+04 -.217E+02 0.839E+02 0.246E+04 -.340E+00 -.828E+00 0.229E+01 0.707E-03 -.142E-04 -.119E-01
0.110E+02 -.244E+02 -.262E+04 -.111E+02 0.245E+02 0.262E+04 0.595E-01 -.770E-01 0.903E+00 -.727E-04 0.283E-03 -.115E-01
0.520E+02 -.269E+02 -.257E+04 -.524E+02 0.272E+02 0.257E+04 0.386E+00 -.234E+00 0.121E+01 -.858E-03 -.816E-04 -.120E-01
0.852E+01 0.843E+01 -.264E+04 -.854E+01 -.838E+01 0.264E+04 0.198E-01 -.456E-01 0.991E+00 -.520E-03 -.310E-03 -.115E-01
0.128E+02 0.176E+02 -.264E+04 -.128E+02 -.177E+02 0.264E+04 0.402E-01 0.108E+00 0.991E+00 -.256E-03 -.418E-04 -.114E-01
-.123E+01 0.124E+02 -.262E+04 0.114E+01 -.124E+02 0.262E+04 0.986E-01 0.104E-01 0.100E+01 -.476E-03 -.478E-05 -.118E-01
-.276E+02 0.187E+02 -.263E+04 0.276E+02 -.187E+02 0.263E+04 0.205E-01 0.349E-01 0.968E+00 0.271E-03 0.455E-03 -.117E-01
-.795E+02 0.234E+02 -.252E+04 0.797E+02 -.235E+02 0.252E+04 -.161E+00 0.153E+00 0.635E+00 0.259E-03 0.526E-03 -.120E-01
-.129E+02 -.232E+02 -.263E+04 0.129E+02 0.232E+02 0.263E+04 -.283E-01 -.305E-01 0.959E+00 0.116E-04 -.520E-03 -.116E-01
-.432E+02 -.823E+02 -.246E+04 0.436E+02 0.824E+02 0.246E+04 -.406E+00 -.116E+00 0.120E+00 0.497E-03 -.551E-04 -.127E-01
-.628E+01 -.523E+02 -.262E+04 0.634E+01 0.525E+02 0.262E+04 -.605E-01 -.117E+00 0.945E+00 0.579E-03 0.133E-04 -.115E-01
-.364E+02 -.286E+02 -.261E+04 0.364E+02 0.286E+02 0.261E+04 -.393E-01 -.305E-01 0.943E+00 -.375E-03 -.674E-04 -.119E-01
-.338E+02 0.442E+02 -.252E+03 0.334E+02 -.443E+02 0.252E+03 -.971E+00 0.176E+01 0.773E+00 0.341E-04 -.255E-04 0.102E-02
-.513E+02 -.428E+02 -.264E+03 0.534E+02 0.448E+02 0.262E+03 -.296E+01 -.214E+01 0.356E+01 0.482E-04 0.891E-05 0.837E-03
-.304E+02 0.304E+02 -.318E+03 0.367E+02 -.337E+02 0.321E+03 -.653E+01 0.344E+01 -.301E+01 0.104E-03 -.629E-04 0.111E-02
0.221E+02 -.905E+02 -.334E+03 -.227E+02 0.980E+02 0.337E+03 0.441E+00 -.762E+01 -.301E+01 -.358E-04 0.148E-03 0.116E-02
-.300E+02 -.124E+03 -.168E+04 0.638E+01 0.126E+03 0.168E+04 0.258E+02 -.245E+01 -.875E+01 0.144E-03 0.896E-04 0.604E-02
0.164E+03 -.689E+01 -.182E+04 -.194E+03 -.145E+02 0.179E+04 0.300E+02 0.215E+02 0.243E+02 -.233E-03 -.104E-03 0.647E-02
-.201E+03 0.283E+03 -.162E+04 0.222E+03 -.322E+03 0.161E+04 -.207E+02 0.387E+02 0.683E+01 0.254E-03 -.343E-03 0.668E-02
0.266E+03 0.202E+02 -.165E+04 -.313E+03 -.235E+02 0.165E+04 0.478E+02 0.321E+01 -.632E+01 -.312E-03 -.666E-04 0.710E-02
-.170E+03 -.163E+03 -.173E+04 0.173E+03 0.170E+03 0.174E+04 -.433E+01 -.694E+01 -.973E+01 0.210E-03 0.220E-04 0.697E-02
-----------------------------------------------------------------------------------------------
-.685E+02 -.498E+02 -.392E+01 -.284E-12 -.568E-13 -.171E-10 0.685E+02 0.498E+02 0.547E+01 0.168E-03 -.367E-03 -.156E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00201 6.36561 0.01878 0.001658 -0.002038 -0.009159
9.61874 8.76643 0.01636 0.001495 -0.001367 -0.004480
8.23231 6.36660 0.01746 0.001744 -0.000578 -0.008713
6.84450 8.76676 0.02555 0.001451 -0.001557 -0.004795
12.38738 3.96440 0.01998 0.001751 -0.000392 -0.006468
11.00376 1.56229 0.03053 0.000883 0.000234 -0.002982
9.61781 3.96420 0.02078 0.001349 -0.000692 -0.008800
2.68859 1.56535 0.02023 0.002481 0.001516 -0.007057
15.16045 8.76619 0.03116 0.002310 -0.001233 -0.003587
13.77236 6.36724 0.01625 0.002740 -0.001196 -0.003523
12.38753 8.76584 0.02348 0.002109 -0.001094 -0.002835
5.45926 6.36629 0.01521 0.002303 0.000285 -0.007899
8.23104 1.56260 0.02606 0.002130 -0.000496 -0.006037
6.84667 3.96368 0.01896 0.002452 -0.000561 -0.011229
5.45998 1.56293 0.02424 0.000099 -0.001146 -0.008857
4.07337 3.96415 0.01426 0.000590 -0.001541 -0.011359
12.38792 7.16079 2.31643 0.001846 -0.000030 -0.006941
11.00332 4.75744 2.31526 0.003137 -0.000224 -0.013174
9.61826 7.16387 2.31223 0.003461 0.002477 -0.011319
13.77436 4.76008 2.30685 0.001451 0.000069 -0.008524
11.00342 9.56105 2.32258 0.000816 0.001384 -0.007091
4.07642 2.36139 2.31649 -0.001563 -0.001233 -0.010770
8.23391 9.56554 2.31342 -0.001135 0.007535 -0.016138
12.39248 2.35802 2.32138 -0.001512 -0.000813 -0.010778
8.23120 4.76039 2.31029 -0.002608 -0.002996 -0.012153
6.84360 7.16078 2.31310 -0.002081 -0.000249 -0.006619
5.45839 4.75936 2.30526 -0.006245 -0.000952 -0.018380
15.16047 7.15890 2.31652 0.001439 -0.000325 -0.004211
9.61874 2.35611 2.32098 -0.001867 0.001938 -0.006897
13.77367 9.56041 2.32590 0.001348 0.000048 -0.005459
6.84548 2.35892 2.31940 0.000214 -0.001536 -0.014318
16.54710 9.55471 2.33406 -0.000148 -0.000172 -0.006095
5.46003 3.15166 4.56815 -0.009447 -0.005270 -0.025809
4.06882 5.55296 4.55377 -0.003489 -0.000813 -0.006807
2.68308 3.15224 4.57162 -0.005286 -0.001226 -0.014410
12.38385 5.55082 4.56625 -0.001308 0.001933 -0.007519
6.84636 0.75617 4.58466 0.001572 -0.000648 -0.009156
11.00231 7.95683 4.57822 0.000770 -0.001772 -0.011042
4.07256 0.75798 4.57962 -0.001965 -0.002258 -0.012085
13.77349 7.96138 4.57609 -0.000301 0.000894 -0.004927
9.62076 5.55305 4.56262 0.005039 -0.005569 -0.019766
8.23860 3.15133 4.56829 0.003923 -0.000677 -0.016192
6.84411 5.55499 4.55501 -0.011740 0.002082 -0.021085
11.00431 3.14710 4.57685 -0.005498 0.004843 -0.003529
8.23089 7.97026 4.55978 0.000457 0.012874 -0.021284
1.29943 0.75440 4.58409 -0.000723 -0.001515 -0.010996
5.45898 7.94935 4.59055 -0.000745 -0.001386 -0.004207
9.61804 0.75232 4.58888 -0.001373 0.000559 -0.007146
6.84570 3.93596 6.83466 -0.020014 -0.006087 -0.059684
5.45616 1.54354 6.88172 -0.001194 -0.004904 -0.012737
4.05324 3.93624 6.83637 -0.002745 -0.004444 -0.009822
8.23071 1.54810 6.88661 0.000140 -0.001251 -0.015086
5.45292 6.34641 6.85077 -0.013410 -0.009549 0.015924
15.15319 8.75371 6.89000 -0.003890 0.000996 -0.010009
13.75238 6.35814 6.84070 -0.005453 -0.002282 -0.005319
12.38356 8.75545 6.88366 -0.000825 -0.002058 -0.009375
2.67962 1.54427 6.88129 -0.001856 -0.001848 -0.012928
12.37802 3.94930 6.87421 -0.000702 -0.000944 -0.011831
10.99822 1.54872 6.88818 -0.001299 0.004497 -0.014488
9.62208 3.94692 6.87007 -0.004105 0.008854 -0.010959
9.61573 8.75605 6.87680 0.000536 0.008622 -0.015963
8.24447 6.37289 6.81516 0.004701 -0.099207 0.196563
6.84599 8.75535 6.88188 -0.002813 0.004529 -0.014684
11.00010 6.35309 6.87395 0.007207 -0.000376 -0.008160
8.26615 3.83276 9.55050 -1.262606 1.528539 0.487567
8.28896 5.44308 8.75557 -0.823018 -0.130557 1.184832
5.54522 4.88607 9.60221 -0.161242 0.133421 -0.013702
4.69708 6.19292 9.58952 -0.103100 -0.078114 0.081304
7.67404 4.98120 9.50663 2.114559 -1.169637 -2.114923
4.72714 5.28855 9.22037 0.246242 0.135585 0.164713
8.49421 3.27301 10.85197 0.439184 -0.560435 -0.324327
6.38773 4.40316 11.53937 0.686420 -0.052328 0.421836
7.84624 4.51224 11.39167 -1.084701 0.303860 0.573866
-----------------------------------------------------------------------------------
total drift: -0.000442 0.000168 -0.010538
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.7085563025 eV
energy without entropy= -453.7071905568 energy(sigma->0) = -453.70810105
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.836
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.195 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.202 7.842
46 0.365 0.273 7.198 7.837
47 0.366 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.371 0.215 7.218 7.804
50 0.375 0.213 7.205 7.793
51 0.367 0.213 7.211 7.791
52 0.375 0.214 7.203 7.792
53 0.362 0.216 7.206 7.784
54 0.374 0.213 7.206 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.209 7.803
61 0.376 0.216 7.202 7.793
62 0.384 0.229 7.214 7.827
63 0.374 0.213 7.205 7.793
64 0.375 0.215 7.203 7.794
65 0.852 0.502 0.232 1.586
66 1.057 0.575 0.274 1.906
67 1.146 0.633 0.343 2.122
68 1.174 0.624 0.350 2.148
69 0.154 0.621 0.000 0.775
70 0.148 0.638 0.000 0.786
71 0.153 0.628 0.000 0.781
72 0.154 0.624 0.000 0.778
73 0.525 0.678 0.102 1.305
--------------------------------------------------
tot 29.05 21.14 462.15 512.35
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): 5850.168
User time (sec): 4695.010
System time (sec): 1155.158
Elapsed time (sec): 5852.954
Maximum memory used (kb): 218132.
Average memory used (kb): N/A
Minor page faults: 194612
Major page faults: 0
Voluntary context switches: 3327