./iterations/neb1_max2_image04_iter10_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 06:12:26
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 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 5 2.77 8 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 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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 21 2.80 17 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 2.78 26 2.80 27 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 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 30 2.77 17 2.77 38 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77
20 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.78
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 42 2.77 31 2.77 27 2.77 26 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 2.78 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 24 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.78
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 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 48 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 41 2.77 45 2.77 40 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 35 2.77 21 2.77 23 2.77 22 2.77 46 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 2.76 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 62 2.77 42 2.77 38 2.77 43 2.78
44 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 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.76 24 2.76 48 2.77 36 2.77 41 2.78
18 2.78 58 2.80 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.77
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 40 2.77 48 2.77 34 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 2.76 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.413 0.410 0.236- 66 2.71 52 2.76 50 2.77 33 2.77 60 2.78 42 2.78 53 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 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 2.79 55 2.79 51 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 54 2.77 40 2.77 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 66 2.75 58 2.75 59 2.77 64 2.77 52 2.78 49 2.78 62 2.79 44 2.80
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.14 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 43 2.79
53 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 59 2.77 62 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 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.566 0.375 0.328- 71 1.23 66 1.95
66 0.457 0.559 0.300- 69 1.06 65 1.95 62 2.14 49 2.71 60 2.75
67 0.248 0.505 0.330- 70 1.01 68 1.58
68 0.103 0.646 0.329- 70 0.99 67 1.58
69 0.428 0.537 0.332- 66 1.06
70 0.150 0.549 0.317- 68 0.99 67 1.01
71 0.610 0.346 0.367- 65 1.23
72 0.329 0.478 0.393-
73 0.465 0.466 0.395-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660748910 0.663052730 0.000704560
0.410979220 0.913071510 0.000540600
0.410947870 0.663138520 0.000748820
0.160771520 0.913103080 0.000960740
0.910709630 0.412927750 0.000739400
0.911098080 0.162723720 0.001061950
0.661011980 0.412931210 0.000833040
0.160996380 0.162974800 0.000709340
0.910803570 0.913043970 0.001104700
0.910516940 0.663206490 0.000594550
0.660727280 0.912992240 0.000780330
0.160771800 0.663119980 0.000615760
0.661001150 0.162719530 0.000933150
0.411139990 0.412808120 0.000738120
0.411022570 0.162807820 0.000890670
0.160921920 0.412844020 0.000596280
0.744340380 0.745852750 0.079785590
0.744687330 0.495500420 0.079824100
0.494445250 0.746162070 0.079686880
0.994360020 0.495755230 0.079410960
0.494570500 0.995735950 0.079972160
0.244762300 0.245892950 0.079844450
0.244627630 0.996230470 0.079692400
0.995014030 0.245429250 0.079910900
0.494641060 0.495739080 0.079628880
0.244289390 0.745826950 0.079680200
0.244556690 0.495558820 0.079422000
0.994532230 0.745619240 0.079779490
0.744969570 0.245251170 0.079930700
0.744367060 0.995712200 0.080102130
0.494604530 0.245652860 0.079939530
0.994894200 0.995101930 0.080395180
0.328467820 0.328266370 0.157461900
0.077804010 0.578206090 0.156740270
0.077786570 0.328198510 0.157369950
0.827897260 0.578047610 0.157282780
0.578113330 0.078671950 0.157903840
0.577968100 0.828641700 0.157715720
0.327828850 0.078982450 0.157733130
0.827707350 0.829220100 0.157559560
0.578688200 0.578310130 0.157209710
0.579324140 0.328051500 0.157334790
0.328090460 0.578615820 0.156840770
0.828904390 0.327465490 0.157651260
0.327210470 0.830219770 0.157079330
0.077933390 0.078538240 0.157915710
0.078366500 0.827987280 0.158105470
0.828465650 0.078222770 0.158053200
0.412725510 0.409881370 0.235519380
0.411650860 0.160517520 0.237019790
0.160086620 0.410082660 0.235431460
0.661894810 0.160951070 0.237151220
0.161454140 0.661013400 0.235885670
0.910936090 0.911612300 0.237279970
0.909434520 0.662144440 0.235486850
0.661145150 0.911679290 0.237070230
0.161177140 0.160816620 0.237015870
0.910845150 0.411228090 0.236764260
0.911484820 0.161117680 0.237323990
0.662583090 0.411066100 0.236703180
0.411332640 0.912049540 0.236893210
0.411956570 0.663461510 0.235014410
0.161467690 0.912032520 0.237084010
0.661418350 0.661799970 0.236833990
0.565929690 0.374749150 0.327750810
0.457115190 0.559230790 0.300199140
0.248074830 0.504944930 0.330058240
0.103105850 0.645631270 0.329326330
0.428070800 0.536780970 0.332335680
0.150486220 0.549484880 0.316940890
0.609520950 0.346042480 0.367325310
0.328552420 0.478062580 0.392623940
0.465327560 0.465805690 0.395228600
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66074891 0.66305273 0.00070456
0.41097922 0.91307151 0.00054060
0.41094787 0.66313852 0.00074882
0.16077152 0.91310308 0.00096074
0.91070963 0.41292775 0.00073940
0.91109808 0.16272372 0.00106195
0.66101198 0.41293121 0.00083304
0.16099638 0.16297480 0.00070934
0.91080357 0.91304397 0.00110470
0.91051694 0.66320649 0.00059455
0.66072728 0.91299224 0.00078033
0.16077180 0.66311998 0.00061576
0.66100115 0.16271953 0.00093315
0.41113999 0.41280812 0.00073812
0.41102257 0.16280782 0.00089067
0.16092192 0.41284402 0.00059628
0.74434038 0.74585275 0.07978559
0.74468733 0.49550042 0.07982410
0.49444525 0.74616207 0.07968688
0.99436002 0.49575523 0.07941096
0.49457050 0.99573595 0.07997216
0.24476230 0.24589295 0.07984445
0.24462763 0.99623047 0.07969240
0.99501403 0.24542925 0.07991090
0.49464106 0.49573908 0.07962888
0.24428939 0.74582695 0.07968020
0.24455669 0.49555882 0.07942200
0.99453223 0.74561924 0.07977949
0.74496957 0.24525117 0.07993070
0.74436706 0.99571220 0.08010213
0.49460453 0.24565286 0.07993953
0.99489420 0.99510193 0.08039518
0.32846782 0.32826637 0.15746190
0.07780401 0.57820609 0.15674027
0.07778657 0.32819851 0.15736995
0.82789726 0.57804761 0.15728278
0.57811333 0.07867195 0.15790384
0.57796810 0.82864170 0.15771572
0.32782885 0.07898245 0.15773313
0.82770735 0.82922010 0.15755956
0.57868820 0.57831013 0.15720971
0.57932414 0.32805150 0.15733479
0.32809046 0.57861582 0.15684077
0.82890439 0.32746549 0.15765126
0.32721047 0.83021977 0.15707933
0.07793339 0.07853824 0.15791571
0.07836650 0.82798728 0.15810547
0.82846565 0.07822277 0.15805320
0.41272551 0.40988137 0.23551938
0.41165086 0.16051752 0.23701979
0.16008662 0.41008266 0.23543146
0.66189481 0.16095107 0.23715122
0.16145414 0.66101340 0.23588567
0.91093609 0.91161230 0.23727997
0.90943452 0.66214444 0.23548685
0.66114515 0.91167929 0.23707023
0.16117714 0.16081662 0.23701587
0.91084515 0.41122809 0.23676426
0.91148482 0.16111768 0.23732399
0.66258309 0.41106610 0.23670318
0.41133264 0.91204954 0.23689321
0.41195657 0.66346151 0.23501441
0.16146769 0.91203252 0.23708401
0.66141835 0.66179997 0.23683399
0.56592969 0.37474915 0.32775081
0.45711519 0.55923079 0.30019914
0.24807483 0.50494493 0.33005824
0.10310585 0.64563127 0.32932633
0.42807080 0.53678097 0.33233568
0.15048622 0.54948488 0.31694089
0.60952095 0.34604248 0.36732531
0.32855242 0.47806258 0.39262394
0.46532756 0.46580569 0.39522860
position of ions in cartesian coordinates (Angst):
11.00125542 6.36632487 0.02046917
9.61805050 8.76688927 0.01570573
8.23221212 6.36714858 0.02175503
6.84419803 8.76719239 0.02791181
12.38598956 3.96474079 0.02148135
11.00330297 1.56239771 0.03085221
9.61763614 3.96477401 0.02420182
2.68839310 1.56480846 0.02060804
15.15939987 8.76662484 0.03209420
13.77126068 6.36780120 0.01727311
12.38654256 8.76612815 0.02267047
5.45843254 6.36697057 0.01788931
8.23048036 1.56235748 0.02711026
6.84664830 3.96359216 0.02144417
5.45948254 1.56320520 0.02587611
4.07270487 3.96393685 0.01732337
12.38702330 7.16133227 2.31796385
11.00305450 4.75756528 2.31908266
9.61817595 7.16430222 2.31509608
13.77256290 4.76001185 2.30707994
11.00306468 9.56059489 2.32338416
4.07674993 2.36095009 2.31967387
8.23471470 9.56534304 2.31525645
12.39214452 2.35649786 2.32160440
8.23213978 4.75985678 2.31341104
6.84286550 7.16108455 2.31490201
5.45848039 4.75812601 2.30740068
15.15958059 7.15909021 2.31778663
9.61893969 2.35478802 2.32217964
13.77240224 9.56036685 2.32716010
6.84539455 2.35864486 2.32243618
16.54658831 9.55450732 2.33567391
5.46141743 3.15186147 4.57464802
4.06786122 5.55166677 4.55368293
2.68176357 3.15120991 4.57197665
12.38319073 5.55014512 4.56944415
6.84559800 0.75537159 4.58748744
11.00140698 7.95623338 4.58202210
4.07244051 0.75835286 4.58252791
13.77344713 7.96178691 4.57748528
9.62169034 5.55266572 4.56732129
8.24144497 3.14979839 4.57095517
6.84503310 5.55560081 4.55660270
11.00526745 3.14417180 4.58014939
8.23003043 7.97138528 4.56353344
1.29941235 0.75408776 4.58783230
5.45874680 7.94994994 4.59334528
9.61873886 0.75105877 4.59182671
6.84800251 3.93549086 6.84240610
5.45375217 1.54121480 6.88599663
4.04813652 3.93742355 6.83985182
8.23058491 1.54537754 6.88981499
5.45431986 6.34674417 6.85304771
15.15293272 8.75287861 6.89355549
13.75337258 6.35760389 6.84146103
12.38389717 8.75352182 6.88746204
2.67843340 1.54408662 6.88588275
12.37807008 3.94842144 6.87857287
10.99868771 1.54697726 6.89483438
9.62471574 3.94686609 6.87679835
9.61630359 8.75707678 6.88231918
8.24518595 6.37024979 6.82773551
6.84598180 8.75691337 6.88786238
11.00173283 6.35429645 6.88059870
8.35180810 3.59816757 9.52195162
8.16805732 5.36947474 8.72150915
5.54951708 4.84824708 9.58898803
4.72214821 6.19905209 9.56772428
7.72159567 5.15392198 9.65515316
4.71446697 5.27589903 9.20789737
8.67596603 3.32253944 10.67168631
6.29274304 4.59013523 11.40667254
7.74120975 4.47245025 11.48234419
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4616 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4217966E+04 (-0.2537589E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14363.886953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006194 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850847
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403985.29984962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.93647930
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00226943
eigenvalues EBANDS = 2482.79004796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.96607896 eV
energy without entropy = 4217.96834839 energy(sigma->0) = 4217.96683544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4319888E+04 (-0.3917172E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14363.886953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006194 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850847
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403985.29984962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.93647930
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00193638
eigenvalues EBANDS = -1837.10169612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.92145930 eV
energy without entropy = -101.92339569 energy(sigma->0) = -101.92210477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3235299E+03 (-0.3021317E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14363.886953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006194 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850847
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403985.29984962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.93647930
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00886528
eigenvalues EBANDS = -2160.63851347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.45134776 eV
energy without entropy = -425.46021304 energy(sigma->0) = -425.45430285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8691840E+01 (-0.8582173E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14363.886953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006194 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850847
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403985.29984962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.93647930
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01058570
eigenvalues EBANDS = -2169.33207374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.14318760 eV
energy without entropy = -434.15377330 energy(sigma->0) = -434.14671617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.2818457E+00 (-0.2811413E+00)
number of electron 674.0000010 magnetization 69.8648261
augmentation part 188.2029132 magnetization 53.6588020
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14363.886953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97304E+01 rms(broyden)= 0.97300E+01
rms(prec ) = 0.98100E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850847
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403985.29984962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.93647930
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01060521
eigenvalues EBANDS = -2169.61393894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.42503329 eV
energy without entropy = -434.43563850 energy(sigma->0) = -434.42856836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9683
total energy-change (2. order) : 0.4455998E+02 (-0.1085101E+02)
number of electron 674.0000010 magnetization 67.6862454
augmentation part 199.9826389 magnetization 51.0100076
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.926344 electrons x Angstroem
Tr[quadrupol] -14350.803380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025104 eV
added-field ion interaction 7.829285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77326E+01 rms(broyden)= 0.77315E+01
rms(prec ) = 0.84678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
0.7690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.45649564
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403138.59919353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49805049
PAW double counting = 51844.06771127 -50135.91370669
entropy T*S EENTRO = 0.00443264
eigenvalues EBANDS = -2894.41008464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.86505625 eV
energy without entropy = -389.86948888 energy(sigma->0) = -389.86653379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11331
total energy-change (2. order) :-0.4117736E+03 (-0.3957322E+02)
number of electron 674.0000009 magnetization 66.3576689
augmentation part 181.5995847 magnetization 47.0238175
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.658565 electrons x Angstroem
Tr[quadrupol] -14360.131982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.297057 eV
added-field ion interaction -294.675798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14911E+02 rms(broyden)= 0.14911E+02
rms(prec ) = 0.20365E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5178
0.9068 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1057.67945896
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403929.95519881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.80610449
PAW double counting = 54828.02414393 -53144.29218342
entropy T*S EENTRO = 0.00518304
eigenvalues EBANDS = -2176.93735767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -801.63861090 eV
energy without entropy = -801.64379394 energy(sigma->0) = -801.64033858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10007
total energy-change (2. order) : 0.3206611E+03 (-0.1042920E+02)
number of electron 674.0000010 magnetization 62.9077669
augmentation part 195.0014176 magnetization 52.2811996
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.380355 electrons x Angstroem
Tr[quadrupol] -14367.318343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.055742 eV
added-field ion interaction 56.969397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85165E+01 rms(broyden)= 0.85161E+01
rms(prec ) = 0.95960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5914
1.3020 0.3322 0.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.56596962
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403762.42327803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.65615073
PAW double counting = 56470.13984363 -54807.97585911
entropy T*S EENTRO = -0.00061501
eigenvalues EBANDS = -2353.97091576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -480.97746537 eV
energy without entropy = -480.97685035 energy(sigma->0) = -480.97726036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) : 0.6645486E+02 (-0.7286579E+01)
number of electron 674.0000010 magnetization 59.6893103
augmentation part 200.3558456 magnetization 51.1036650
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.407264 electrons x Angstroem
Tr[quadrupol] -14342.920727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004852 eV
added-field ion interaction -13.163058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59459E+01 rms(broyden)= 0.59457E+01
rms(prec ) = 0.80509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7124
1.7705 0.6424 0.3227 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.48440471
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403017.11411787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.14964249
PAW double counting = 59652.70536634 -58026.92630783
entropy T*S EENTRO = 0.00577461
eigenvalues EBANDS = -2932.85861113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52261011 eV
energy without entropy = -414.52838472 energy(sigma->0) = -414.52453498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) : 0.4846693E+02 (-0.2925397E+01)
number of electron 674.0000010 magnetization 57.3668713
augmentation part 200.1100632 magnetization 42.6380348
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.319726 electrons x Angstroem
Tr[quadrupol] -14370.361336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.050953 eV
added-field ion interaction -34.779381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23666E+01 rms(broyden)= 0.23664E+01
rms(prec ) = 0.28176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
1.9533 0.6373 0.6373 0.3110 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.82198078
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403658.95405823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.90127564
PAW double counting = 60728.31264106 -59102.39786855
entropy T*S EENTRO = -0.02407954
eigenvalues EBANDS = -2226.74680596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.05567623 eV
energy without entropy = -366.03159669 energy(sigma->0) = -366.04764972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) :-0.2746262E+01 (-0.1337242E+01)
number of electron 674.0000010 magnetization 55.9247225
augmentation part 201.3953097 magnetization 40.1633604
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.270691 electrons x Angstroem
Tr[quadrupol] -14367.435037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002144 eV
added-field ion interaction 8.748927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22809E+01 rms(broyden)= 0.22804E+01
rms(prec ) = 0.27876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
2.1287 0.5881 0.5881 0.6102 0.3064 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.39909785
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403558.72762234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.46608129
PAW double counting = 61307.57189480 -59687.88770665
entropy T*S EENTRO = -0.00794920
eigenvalues EBANDS = -2363.64697275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.80193843 eV
energy without entropy = -368.79398923 energy(sigma->0) = -368.79928870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10131
total energy-change (2. order) :-0.2579693E+00 (-0.3665732E+00)
number of electron 674.0000010 magnetization 54.6345511
augmentation part 201.1017175 magnetization 38.3165511
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.587219 electrons x Angstroem
Tr[quadrupol] -14364.047955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010088 eV
added-field ion interaction 18.979334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15878E+01 rms(broyden)= 0.15877E+01
rms(prec ) = 0.18132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6929
2.0986 0.6792 0.6792 0.1154 0.2981 0.4897 0.4897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.62156037
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403512.42491016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.64602136
PAW double counting = 61588.19969775 -59970.54570516
entropy T*S EENTRO = -0.00387406
eigenvalues EBANDS = -2417.58393645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.05990778 eV
energy without entropy = -369.05603372 energy(sigma->0) = -369.05861642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10145
total energy-change (2. order) :-0.2502796E+01 (-0.2470007E+00)
number of electron 674.0000010 magnetization 53.4107759
augmentation part 200.9392557 magnetization 37.8216947
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.513050 electrons x Angstroem
Tr[quadrupol] -14360.877892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007700 eV
added-field ion interaction 13.520653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14430E+01 rms(broyden)= 0.14429E+01
rms(prec ) = 0.15255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
1.9983 0.8037 0.8037 0.5754 0.5754 0.1154 0.2992 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.16526767
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403462.86051644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.74967887
PAW double counting = 61524.56502093 -59905.54218845
entropy T*S EENTRO = -0.00711230
eigenvalues EBANDS = -2463.66409270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.56270385 eV
energy without entropy = -371.55559155 energy(sigma->0) = -371.56033308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) :-0.4153729E+01 (-0.1438881E+00)
number of electron 674.0000010 magnetization 52.2919166
augmentation part 200.7138244 magnetization 36.4148990
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.424130 electrons x Angstroem
Tr[quadrupol] -14361.287759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005263 eV
added-field ion interaction 25.097152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10609E+01 rms(broyden)= 0.10609E+01
rms(prec ) = 0.10996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
1.9822 0.9387 0.9387 0.5112 0.5112 0.4820 0.1154 0.3060 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.74420391
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403466.11301635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.41665303
PAW double counting = 61330.68825973 -59708.81833200
entropy T*S EENTRO = -0.00995176
eigenvalues EBANDS = -2475.65548799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.71643286 eV
energy without entropy = -375.70648110 energy(sigma->0) = -375.71311561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10218
total energy-change (2. order) :-0.2633456E+01 (-0.8063773E-01)
number of electron 674.0000010 magnetization 48.1673001
augmentation part 200.6022015 magnetization 32.5884949
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.477449 electrons x Angstroem
Tr[quadrupol] -14362.172235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006669 eV
added-field ion interaction 33.950291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92169E+00 rms(broyden)= 0.92166E+00
rms(prec ) = 0.95715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7216
1.9148 1.2637 1.2637 0.5837 0.5837 0.6780 0.1154 0.3053 0.3053 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.59593699
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403479.92746512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.47202121
PAW double counting = 61295.99163513 -59673.50022292
entropy T*S EENTRO = -0.00939485
eigenvalues EBANDS = -2472.00363757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.34988856 eV
energy without entropy = -378.34049372 energy(sigma->0) = -378.34675695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11673
total energy-change (2. order) :-0.8743698E+01 (-0.2347219E+00)
number of electron 674.0000010 magnetization 46.5107820
augmentation part 200.4752347 magnetization 31.5686766
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.644924 electrons x Angstroem
Tr[quadrupol] -14361.057489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012168 eV
added-field ion interaction 49.707448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75144E+00 rms(broyden)= 0.75141E+00
rms(prec ) = 0.77803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7248
1.8060 1.8060 0.8831 0.8831 0.6024 0.6024 0.4836 0.1154 0.3071 0.2815
0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.34759452
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403457.50030801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.30369219
PAW double counting = 61354.96795535 -59733.29721863
entropy T*S EENTRO = -0.00328910
eigenvalues EBANDS = -2511.94325153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.09358663 eV
energy without entropy = -387.09029753 energy(sigma->0) = -387.09249027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.2216716E+01 (-0.6617869E-01)
number of electron 674.0000010 magnetization 44.5005138
augmentation part 200.4174747 magnetization 30.0638076
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.673192 electrons x Angstroem
Tr[quadrupol] -14360.594323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013258 eV
added-field ion interaction 47.869127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65962E+00 rms(broyden)= 0.65960E+00
rms(prec ) = 0.68285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
1.8904 1.8904 0.9856 0.9856 0.6047 0.6047 0.5425 0.1154 0.3180 0.2809
0.2809 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.50818385
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403456.46369294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.00520987
PAW double counting = 61330.45628077 -59708.68836406
entropy T*S EENTRO = -0.00935815
eigenvalues EBANDS = -2512.14980063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.31030272 eV
energy without entropy = -389.30094457 energy(sigma->0) = -389.30718334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10900
total energy-change (2. order) :-0.3002098E+01 (-0.6306769E-01)
number of electron 674.0000010 magnetization 42.2425061
augmentation part 200.3494474 magnetization 28.5661518
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.667755 electrons x Angstroem
Tr[quadrupol] -14360.895489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013045 eV
added-field ion interaction 45.490160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58471E+00 rms(broyden)= 0.58470E+00
rms(prec ) = 0.60175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7606
2.1139 2.1139 1.0914 1.0914 0.5872 0.5872 0.5657 0.5657 0.1154 0.3088
0.3088 0.2384 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.12943024
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403469.64132166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.97956908
PAW double counting = 61268.44661291 -59646.20321474
entropy T*S EENTRO = -0.01878935
eigenvalues EBANDS = -2498.03592540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.31240035 eV
energy without entropy = -392.29361100 energy(sigma->0) = -392.30613723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11378
total energy-change (2. order) :-0.2893568E+01 (-0.6580068E-01)
number of electron 674.0000010 magnetization 38.2739031
augmentation part 200.2946801 magnetization 25.5617946
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.612603 electrons x Angstroem
Tr[quadrupol] -14361.466134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010979 eV
added-field ion interaction 41.733013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58617E+00 rms(broyden)= 0.58616E+00
rms(prec ) = 0.60833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8110
2.4917 2.4917 1.2496 1.2496 0.5894 0.5894 0.6762 0.5719 0.1154 0.3357
0.3104 0.2694 0.1999 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.37434918
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403484.48356646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.06490727
PAW double counting = 61196.24393481 -59573.46804665
entropy T*S EENTRO = -0.02053770
eigenvalues EBANDS = -2480.94824698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.20596796 eV
energy without entropy = -395.18543026 energy(sigma->0) = -395.19912206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12338
total energy-change (2. order) :-0.4076154E+01 (-0.1362099E+00)
number of electron 674.0000010 magnetization 33.8991220
augmentation part 200.2411308 magnetization 22.6497339
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.501744 electrons x Angstroem
Tr[quadrupol] -14362.466791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007365 eV
added-field ion interaction 31.186843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49872E+00 rms(broyden)= 0.49871E+00
rms(prec ) = 0.51246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8532
3.2092 2.4839 1.3486 1.3486 0.5947 0.5947 0.6277 0.6277 0.5717 0.1154
0.3029 0.3029 0.2667 0.2014 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.83179252
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403511.46147740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.27777420
PAW double counting = 61090.78805092 -59467.25888516
entropy T*S EENTRO = -0.01853811
eigenvalues EBANDS = -2445.47207775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.28212220 eV
energy without entropy = -399.26358409 energy(sigma->0) = -399.27594283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12381
total energy-change (2. order) :-0.4184840E+01 (-0.1301137E+00)
number of electron 674.0000010 magnetization 25.3047617
augmentation part 200.0883139 magnetization 15.4931773
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.366499 electrons x Angstroem
Tr[quadrupol] -14364.217393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003930 eV
added-field ion interaction 21.686908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44300E+00 rms(broyden)= 0.44299E+00
rms(prec ) = 0.45545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9631
5.0163 2.2750 1.4883 1.4883 0.8100 0.8100 0.5947 0.5947 0.5805 0.1154
0.3707 0.3055 0.3055 0.2543 0.2027 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.33529275
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403547.95604083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.12354003
PAW double counting = 61029.95182816 -59405.99818456
entropy T*S EENTRO = -0.01312749
eigenvalues EBANDS = -2400.94150899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.46696235 eV
energy without entropy = -403.45383487 energy(sigma->0) = -403.46258652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13883
total energy-change (2. order) :-0.5746809E+01 (-0.3458140E+00)
number of electron 674.0000010 magnetization 22.2572608
augmentation part 199.8845182 magnetization 15.9382997
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.030307 electrons x Angstroem
Tr[quadrupol] -14368.122613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.069973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54740E+00 rms(broyden)= 0.54737E+00
rms(prec ) = 0.57435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9466
5.3882 2.3200 1.5236 1.5236 0.8107 0.8107 0.5941 0.5941 0.5667 0.1154
0.3910 0.3066 0.3066 0.2538 0.2069 0.1945 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58231482
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403613.82255867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.65640547
PAW double counting = 60939.73685824 -59315.46657661
entropy T*S EENTRO = -0.02726775
eigenvalues EBANDS = -2313.90418583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21377176 eV
energy without entropy = -409.18650401 energy(sigma->0) = -409.20468251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11499
total energy-change (2. order) :-0.1105112E+01 (-0.3932909E-01)
number of electron 674.0000010 magnetization 22.2397417
augmentation part 199.8240438 magnetization 17.3214891
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.204732 electrons x Angstroem
Tr[quadrupol] -14369.903277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001226 eV
added-field ion interaction -4.173727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52555E+00 rms(broyden)= 0.52554E+00
rms(prec ) = 0.54902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
5.3388 2.2973 1.5144 1.5144 0.8192 0.8192 0.5941 0.5941 0.5697 0.3980
0.1154 0.3061 0.3061 0.2545 0.2299 0.1998 0.1998 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47736175
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403638.31087424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80299773
PAW double counting = 60887.90070882 -59263.38787370
entropy T*S EENTRO = -0.02792357
eigenvalues EBANDS = -2286.80451961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.31888425 eV
energy without entropy = -410.29096068 energy(sigma->0) = -410.30957639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10833
total energy-change (2. order) :-0.1045438E-01 (-0.2155577E-02)
number of electron 674.0000010 magnetization 21.9170000
augmentation part 199.8241624 magnetization 17.0133454
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.203862 electrons x Angstroem
Tr[quadrupol] -14369.980787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001216 eV
added-field ion interaction -2.331248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52215E+00 rms(broyden)= 0.52215E+00
rms(prec ) = 0.54523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8552
5.3679 2.3043 1.5168 1.5168 0.8181 0.8181 0.5941 0.5941 0.5693 0.3981
0.1154 0.3060 0.3060 0.2547 0.2208 0.1993 0.1993 0.0748 0.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31985096
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403638.44688654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79331343
PAW double counting = 60887.55522276 -59263.04761662
entropy T*S EENTRO = -0.02811080
eigenvalues EBANDS = -2288.50635038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.32933862 eV
energy without entropy = -410.30122782 energy(sigma->0) = -410.31996836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.2433823E-01 (-0.9182151E-03)
number of electron 674.0000010 magnetization 23.9391689
augmentation part 199.8205291 magnetization 19.2371899
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.212203 electrons x Angstroem
Tr[quadrupol] -14370.193288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001317 eV
added-field ion interaction -1.793500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53519E+00 rms(broyden)= 0.53519E+00
rms(prec ) = 0.55684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9234
5.6729 2.0682 1.5252 1.5046 1.5046 0.8820 0.8820 0.5935 0.5935 0.5596
0.5596 0.1154 0.3278 0.3278 0.3072 0.3072 0.2540 0.2018 0.1993 0.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85749693
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403640.20411575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77178261
PAW double counting = 60877.50739023 -59252.97423366
entropy T*S EENTRO = -0.02708560
eigenvalues EBANDS = -2287.31615018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35367685 eV
energy without entropy = -410.32659125 energy(sigma->0) = -410.34464832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14635
total energy-change (2. order) : 0.3312120E+00 (-0.1520957E-01)
number of electron 674.0000010 magnetization 26.2498310
augmentation part 199.8459407 magnetization 19.8432872
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.202047 electrons x Angstroem
Tr[quadrupol] -14369.826819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001194 eV
added-field ion interaction -1.104831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46175E+00 rms(broyden)= 0.46175E+00
rms(prec ) = 0.47658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
6.0190 2.3956 1.9178 1.5552 1.5552 0.9063 0.9063 0.5938 0.5938 0.5671
0.5671 0.1154 0.3705 0.3705 0.3042 0.3029 0.3029 0.2531 0.2017 0.1993
0.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54628934
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403641.32829155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25220575
PAW double counting = 60978.24921357 -59353.97944427
entropy T*S EENTRO = -0.02844027
eigenvalues EBANDS = -2286.76523596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.02246482 eV
energy without entropy = -409.99402456 energy(sigma->0) = -410.01298473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15429
total energy-change (2. order) : 0.7042507E+00 (-0.2153506E-01)
number of electron 674.0000010 magnetization 29.0639377
augmentation part 199.8875299 magnetization 20.9844556
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.198680 electrons x Angstroem
Tr[quadrupol] -14369.318543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001155 eV
added-field ion interaction -1.086421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46936E+00 rms(broyden)= 0.46935E+00
rms(prec ) = 0.48547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0216
6.6021 3.5064 1.8264 1.6728 1.6728 0.9052 0.9052 0.5950 0.5950 0.6507
0.6507 0.5015 0.1154 0.3906 0.3114 0.3109 0.3109 0.2543 0.1992 0.2019
0.2167 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56473909
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403638.75954622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08876405
PAW double counting = 61090.58523799 -59466.71656657
entropy T*S EENTRO = -0.01305231
eigenvalues EBANDS = -2289.09902873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31821412 eV
energy without entropy = -409.30516181 energy(sigma->0) = -409.31386335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15359
total energy-change (2. order) : 0.1270938E+01 (-0.2197735E-01)
number of electron 674.0000010 magnetization 32.6012702
augmentation part 199.9198267 magnetization 23.3305679
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.226174 electrons x Angstroem
Tr[quadrupol] -14368.809467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001497 eV
added-field ion interaction -1.911581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57489E+00 rms(broyden)= 0.57489E+00
rms(prec ) = 0.59288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0301
6.4661 4.5271 1.7577 1.7194 1.7194 0.9200 0.9200 0.5950 0.5950 0.6827
0.6827 0.4808 0.1154 0.4267 0.3107 0.3131 0.3131 0.2564 0.2352 0.2023
0.1989 0.1747 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.73923721
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403635.66336436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59385734
PAW double counting = 61205.07552759 -59581.51475904
entropy T*S EENTRO = -0.00923147
eigenvalues EBANDS = -2291.29978188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.04727604 eV
energy without entropy = -408.03804457 energy(sigma->0) = -408.04419889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15480
total energy-change (2. order) : 0.2174534E+01 (-0.2399323E-01)
number of electron 674.0000010 magnetization 27.6292143
augmentation part 199.9466965 magnetization 17.3289153
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.219017 electrons x Angstroem
Tr[quadrupol] -14367.989336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001403 eV
added-field ion interaction -1.851092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68279E+00 rms(broyden)= 0.68279E+00
rms(prec ) = 0.69308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9817
7.5436 2.4969 1.8324 1.7386 1.7386 0.6456 0.9540 0.9540 0.5948 0.5948
0.6680 0.6680 0.4783 0.1154 0.4054 0.3194 0.3194 0.3128 0.2618 0.2494
0.2020 0.1991 0.1876 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79981913
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403629.83499640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.89020929
PAW double counting = 61317.03463989 -59693.64721351
entropy T*S EENTRO = -0.00996916
eigenvalues EBANDS = -2297.13646967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.87274186 eV
energy without entropy = -405.86277270 energy(sigma->0) = -405.86941880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15475
total energy-change (2. order) :-0.2235884E+01 (-0.4777198E-01)
number of electron 674.0000010 magnetization 22.6641122
augmentation part 199.9061023 magnetization 13.7068514
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.292710 electrons x Angstroem
Tr[quadrupol] -14369.627330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002507 eV
added-field ion interaction -2.473929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50180E+00 rms(broyden)= 0.50180E+00
rms(prec ) = 0.51574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
9.7070 1.6568 1.6568 1.8734 1.8302 1.8302 1.0209 1.0209 0.5943 0.5943
0.6972 0.6972 0.5271 0.5271 0.1154 0.3387 0.3387 0.3071 0.3071 0.2577
0.2524 0.2017 0.1993 0.1860 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.17587877
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403641.67873144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56627762
PAW double counting = 61188.30847019 -59564.83193656
entropy T*S EENTRO = -0.00694737
eigenvalues EBANDS = -2284.67287555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.10862577 eV
energy without entropy = -408.10167840 energy(sigma->0) = -408.10630998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16097
total energy-change (2. order) :-0.1693351E+01 (-0.4705359E-01)
number of electron 674.0000010 magnetization 17.5415321
augmentation part 199.9008462 magnetization 10.3979142
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.406494 electrons x Angstroem
Tr[quadrupol] -14371.708737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004834 eV
added-field ion interaction -3.435606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41063E+00 rms(broyden)= 0.41062E+00
rms(prec ) = 0.42637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
12.6547 1.7250 1.7250 1.9904 1.9904 1.9268 1.1337 1.1337 0.7284 0.7284
0.5940 0.5940 0.5384 0.5384 0.1154 0.3734 0.3734 0.3120 0.3021 0.3021
0.2537 0.2483 0.2017 0.1993 0.1854 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.21187439
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403653.15120879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70985721
PAW double counting = 61074.66637149 -59451.27519225
entropy T*S EENTRO = -0.02022138
eigenvalues EBANDS = -2271.97469562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80197638 eV
energy without entropy = -409.78175500 energy(sigma->0) = -409.79523592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15932
total energy-change (2. order) :-0.1596297E+01 (-0.3839600E-01)
number of electron 674.0000010 magnetization 13.4920292
augmentation part 199.9258193 magnetization 9.0408714
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.501260 electrons x Angstroem
Tr[quadrupol] -14372.925156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007351 eV
added-field ion interaction -26.670052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45765E+00 rms(broyden)= 0.45763E+00
rms(prec ) = 0.46541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
15.1913 2.1876 2.1876 1.6533 1.6533 1.8628 1.1553 1.1553 0.7386 0.7386
0.5939 0.5939 0.5595 0.5210 0.5210 0.1154 0.3614 0.3172 0.3057 0.3057
0.2907 0.2542 0.2448 0.2017 0.1993 0.1850 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.97491200
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403652.89952013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79677516
PAW double counting = 60968.12362899 -59345.06355972
entropy T*S EENTRO = -0.02952684
eigenvalues EBANDS = -2248.33222175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39827372 eV
energy without entropy = -411.36874687 energy(sigma->0) = -411.38843144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14767
total energy-change (2. order) :-0.1033932E+01 (-0.1428159E-01)
number of electron 674.0000010 magnetization 10.3513731
augmentation part 199.9523133 magnetization 7.9433331
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.504707 electrons x Angstroem
Tr[quadrupol] -14373.395294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007452 eV
added-field ion interaction -35.888521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53737E+00 rms(broyden)= 0.53735E+00
rms(prec ) = 0.54451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
16.8130 2.2815 2.2815 1.8175 1.5889 1.5889 1.1621 1.1621 0.7442 0.7442
0.5939 0.5939 0.5622 0.5622 0.5553 0.1154 0.3706 0.3101 0.3101 0.3092
0.3010 0.2551 0.2476 0.2016 0.1994 0.1845 0.1674 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.75634113
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403645.47175245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50249996
PAW double counting = 60889.71171008 -59266.95898012
entropy T*S EENTRO = -0.00720182
eigenvalues EBANDS = -2245.99606124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.43220590 eV
energy without entropy = -412.42500408 energy(sigma->0) = -412.42980529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13340
total energy-change (2. order) :-0.3046517E+00 (-0.6536790E-02)
number of electron 674.0000010 magnetization 9.4770265
augmentation part 199.9823084 magnetization 8.0746523
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.516760 electrons x Angstroem
Tr[quadrupol] -14373.810681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007812 eV
added-field ion interaction -41.371002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50647E+00 rms(broyden)= 0.50647E+00
rms(prec ) = 0.51219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
17.0278 2.2809 2.2809 1.8157 1.5826 1.5826 1.1653 1.1653 0.7421 0.7421
0.5939 0.5939 0.5504 0.5504 0.5561 0.3758 0.3055 0.3055 0.3015 0.3082
0.1154 0.2557 0.2476 0.2016 0.1994 0.1842 0.0809 0.1343 0.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.27350017
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403640.81859990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03098752
PAW double counting = 60832.11906354 -59209.53424602
entropy T*S EENTRO = 0.01071687
eigenvalues EBANDS = -2244.84951836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73685761 eV
energy without entropy = -412.74757448 energy(sigma->0) = -412.74042990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10489
total energy-change (2. order) :-0.1303391E-01 (-0.6808379E-03)
number of electron 674.0000010 magnetization 9.0217057
augmentation part 199.9844317 magnetization 7.8022180
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.519778 electrons x Angstroem
Tr[quadrupol] -14373.855391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007904 eV
added-field ion interaction -43.163476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48564E+00 rms(broyden)= 0.48564E+00
rms(prec ) = 0.49200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
17.0309 2.2811 2.2811 1.8144 1.5847 1.5847 1.1655 1.1655 0.7423 0.7423
0.5939 0.5939 0.5572 0.5479 0.5479 0.3746 0.3058 0.3058 0.3092 0.3009
0.1154 0.2552 0.2475 0.1515 0.1515 0.2017 0.1994 0.1846 0.1585 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.48093503
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403639.91133348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99080303
PAW double counting = 60818.81923947 -59196.24147544
entropy T*S EENTRO = 0.01451542
eigenvalues EBANDS = -2243.93381412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.74989152 eV
energy without entropy = -412.76440694 energy(sigma->0) = -412.75472999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) : 0.1243733E-01 (-0.4127137E-03)
number of electron 674.0000010 magnetization 7.3559986
augmentation part 199.9847176 magnetization 6.2393792
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.510229 electrons x Angstroem
Tr[quadrupol] -14373.726762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007616 eV
added-field ion interaction -43.892828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47256E+00 rms(broyden)= 0.47256E+00
rms(prec ) = 0.47862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
18.0012 2.3650 2.3650 1.5541 1.5541 1.7474 1.1695 1.1695 0.9291 0.9291
0.7502 0.7502 0.5940 0.5940 0.5761 0.5761 0.5515 0.1154 0.3652 0.3407
0.3407 0.3057 0.3057 0.2800 0.2534 0.2462 0.2017 0.1993 0.1852 0.1622
0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.75187086
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403637.09351944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98543195
PAW double counting = 60818.91312430 -59196.36380939
entropy T*S EENTRO = 0.01657861
eigenvalues EBANDS = -2245.97836965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73745418 eV
energy without entropy = -412.75403280 energy(sigma->0) = -412.74298039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12945
total energy-change (2. order) :-0.1054631E+00 (-0.2077189E-02)
number of electron 674.0000010 magnetization 4.7566475
augmentation part 199.9992840 magnetization 3.8382322
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.496171 electrons x Angstroem
Tr[quadrupol] -14373.447681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007202 eV
added-field ion interaction -42.683491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41134E+00 rms(broyden)= 0.41134E+00
rms(prec ) = 0.42182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
20.2523 2.5768 2.5768 1.6895 1.3524 1.3524 1.3492 1.3492 1.1777 1.1777
0.7602 0.7602 0.5941 0.5941 0.6189 0.6189 0.5403 0.4612 0.1154 0.3553
0.3553 0.3038 0.3038 0.2929 0.2699 0.2542 0.2460 0.2017 0.1993 0.1851
0.1618 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.96162106
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403622.16428394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79162588
PAW double counting = 60822.68388899 -59200.31648173
entropy T*S EENTRO = 0.01922450
eigenvalues EBANDS = -2261.84975063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84291730 eV
energy without entropy = -412.86214180 energy(sigma->0) = -412.84932547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14444
total energy-change (2. order) : 0.1142933E+00 (-0.3888596E-02)
number of electron 674.0000010 magnetization 3.4525801
augmentation part 200.0390257 magnetization 2.8183962
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.477363 electrons x Angstroem
Tr[quadrupol] -14373.167442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006666 eV
added-field ion interaction -39.641262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34685E+00 rms(broyden)= 0.34685E+00
rms(prec ) = 0.36293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
21.5786 2.7445 2.7445 1.6781 1.3504 1.3504 1.4543 1.4543 1.1599 1.1599
0.7843 0.7843 0.5942 0.5942 0.6681 0.6681 0.5377 0.5377 0.1154 0.3589
0.3589 0.3202 0.3046 0.3046 0.2840 0.2538 0.2473 0.2017 0.1993 0.2185
0.1851 0.1619 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.00438580
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403597.75694325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73302082
PAW double counting = 60810.94527637 -59188.82544087
entropy T*S EENTRO = 0.00870940
eigenvalues EBANDS = -2288.86887087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72862403 eV
energy without entropy = -412.73733343 energy(sigma->0) = -412.73152717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12565
total energy-change (2. order) : 0.8728237E-01 (-0.1378694E-02)
number of electron 674.0000010 magnetization 2.8641734
augmentation part 200.0625750 magnetization 2.4587270
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.448234 electrons x Angstroem
Tr[quadrupol] -14372.890397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005878 eV
added-field ion interaction -34.547570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31534E+00 rms(broyden)= 0.31534E+00
rms(prec ) = 0.32714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
21.8488 2.8870 2.8870 1.6316 1.6060 1.6060 1.3516 1.3516 1.0660 1.0660
0.8541 0.8541 0.5943 0.5943 0.6625 0.6625 0.5662 0.5662 0.1154 0.3751
0.3635 0.3635 0.2994 0.2994 0.2994 0.2666 0.2546 0.2441 0.2017 0.1993
0.0809 0.1849 0.1849 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.09886701
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403578.60811260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70624751
PAW double counting = 60806.59995862 -59184.59765450
entropy T*S EENTRO = 0.00336852
eigenvalues EBANDS = -2312.87525481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.64134166 eV
energy without entropy = -412.64471018 energy(sigma->0) = -412.64246450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11339
total energy-change (2. order) :-0.1635287E+00 (-0.7051159E-03)
number of electron 674.0000010 magnetization 2.4413412
augmentation part 200.0734752 magnetization 2.1566474
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.398659 electrons x Angstroem
Tr[quadrupol] -14372.286477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004649 eV
added-field ion interaction -29.537186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28030E+00 rms(broyden)= 0.28030E+00
rms(prec ) = 0.28814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
21.8380 3.2179 3.2179 1.7924 1.7924 1.3536 1.3536 1.3593 1.0223 1.0223
0.9446 0.9446 0.7279 0.7279 0.5942 0.5942 0.5655 0.5655 0.5259 0.1154
0.3573 0.3573 0.3348 0.3090 0.3090 0.2873 0.2630 0.2542 0.2472 0.2017
0.1993 0.1851 0.1618 0.1719 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.11047946
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403558.89937079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47143929
PAW double counting = 60820.57807572 -59198.66352818
entropy T*S EENTRO = 0.00170586
eigenvalues EBANDS = -2337.43491025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80487031 eV
energy without entropy = -412.80657618 energy(sigma->0) = -412.80543893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11926
total energy-change (2. order) :-0.3061711E+00 (-0.1127038E-02)
number of electron 674.0000010 magnetization 1.9823995
augmentation part 200.0915052 magnetization 1.7908668
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.322120 electrons x Angstroem
Tr[quadrupol] -14371.137482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003036 eV
added-field ion interaction -22.905219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24749E+00 rms(broyden)= 0.24749E+00
rms(prec ) = 0.25616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
22.1634 3.3448 3.3448 1.8979 1.8979 1.3553 1.3553 1.1593 1.1593 1.0961
1.0010 1.0010 0.7903 0.7903 0.5942 0.5942 0.5797 0.5383 0.5383 0.1154
0.4059 0.3718 0.3718 0.3338 0.3065 0.3065 0.2844 0.2535 0.2535 0.2443
0.2017 0.1993 0.0809 0.1851 0.1618 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.74406026
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403528.47927689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08007013
PAW double counting = 60855.15058671 -59233.43639474
entropy T*S EENTRO = 0.00032025
eigenvalues EBANDS = -2374.20164576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.11104146 eV
energy without entropy = -413.11136171 energy(sigma->0) = -413.11114821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11849
total energy-change (2. order) :-0.2722168E+00 (-0.9644375E-03)
number of electron 674.0000010 magnetization 1.0719778
augmentation part 200.1146192 magnetization 0.9473132
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.262106 electrons x Angstroem
Tr[quadrupol] -14370.146166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002010 eV
added-field ion interaction -17.073697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20799E+00 rms(broyden)= 0.20798E+00
rms(prec ) = 0.21589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
22.9590 3.3529 3.3529 1.9193 1.9193 1.3584 1.3584 1.2608 1.2166 1.2166
1.1004 1.1004 0.7547 0.7547 0.5942 0.5942 0.6236 0.5944 0.5944 0.4678
0.4296 0.1154 0.3547 0.3547 0.3040 0.3040 0.3035 0.2803 0.2528 0.2528
0.2466 0.2017 0.1993 0.1851 0.0809 0.1618 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.57660760
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403500.93679481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70749390
PAW double counting = 60871.59347834 -59250.01015327
entropy T*S EENTRO = -0.00098644
eigenvalues EBANDS = -2407.34414219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.38325830 eV
energy without entropy = -413.38227186 energy(sigma->0) = -413.38292948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11492
total energy-change (2. order) :-0.2757461E+00 (-0.8235940E-03)
number of electron 674.0000010 magnetization 0.3065127
augmentation part 200.1320350 magnetization 0.3314671
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.224832 electrons x Angstroem
Tr[quadrupol] -14369.371761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001479 eV
added-field ion interaction -13.974870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17413E+00 rms(broyden)= 0.17413E+00
rms(prec ) = 0.18061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
23.6692 3.5167 3.5167 2.1140 1.3595 1.3595 1.6735 1.6735 1.1959 1.1959
1.1323 1.1323 0.9724 0.5942 0.5942 0.6829 0.6829 0.6228 0.6228 0.5133
0.5133 0.1154 0.3549 0.3549 0.3436 0.3077 0.3077 0.2932 0.2845 0.2532
0.2508 0.2440 0.2017 0.1993 0.0809 0.1851 0.1618 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.67596608
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403478.82336253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35502105
PAW double counting = 60859.92671404 -59238.25764623
entropy T*S EENTRO = -0.00150096
eigenvalues EBANDS = -2432.56543440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65900437 eV
energy without entropy = -413.65750342 energy(sigma->0) = -413.65850405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12132
total energy-change (2. order) :-0.3213506E+00 (-0.1329588E-02)
number of electron 674.0000010 magnetization 0.0073754
augmentation part 200.1429537 magnetization 0.1489371
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.160594 electrons x Angstroem
Tr[quadrupol] -14368.215933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000754 eV
added-field ion interaction -8.544562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13363E+00 rms(broyden)= 0.13363E+00
rms(prec ) = 0.13801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
23.9018 4.6798 2.9167 2.6675 1.3591 1.3591 1.6481 1.6481 1.2130 1.2130
1.2361 1.0746 1.0746 0.7241 0.7241 0.5942 0.5942 0.5956 0.5956 0.5664
0.5664 0.1154 0.4033 0.3623 0.3623 0.3187 0.3078 0.3078 0.2819 0.2751
0.2532 0.2496 0.2451 0.2017 0.1993 0.0809 0.1851 0.1618 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.10699851
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403450.69006308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97765925
PAW double counting = 60856.78041857 -59234.98863007
entropy T*S EENTRO = -0.00115713
eigenvalues EBANDS = -2466.19681957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98035495 eV
energy without entropy = -413.97919782 energy(sigma->0) = -413.97996924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12507
total energy-change (2. order) :-0.3080679E+00 (-0.1580335E-02)
number of electron 674.0000010 magnetization 0.1676680
augmentation part 200.1489505 magnetization 0.3160211
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.086896 electrons x Angstroem
Tr[quadrupol] -14366.808332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction -3.327073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89901E-01 rms(broyden)= 0.89900E-01
rms(prec ) = 0.93510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
23.8311 6.3694 2.8045 2.8045 1.3589 1.3589 1.7175 1.7175 1.3669 1.1825
1.1825 1.1277 1.1277 0.7749 0.7749 0.5942 0.5942 0.6812 0.5922 0.5922
0.5308 0.4910 0.1154 0.3633 0.3562 0.3562 0.3081 0.3081 0.3021 0.2875
0.2639 0.2539 0.2488 0.2444 0.2017 0.1993 0.1851 0.0809 0.1618 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.32502052
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403421.77561445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.63279467
PAW double counting = 60870.31832399 -59248.47802898
entropy T*S EENTRO = -0.00117295
eigenvalues EBANDS = -2500.34098426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28842289 eV
energy without entropy = -414.28724994 energy(sigma->0) = -414.28803191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12373
total energy-change (2. order) :-0.2078558E+00 (-0.1340489E-02)
number of electron 674.0000010 magnetization 0.3782902
augmentation part 200.1484186 magnetization 0.4249456
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.052161 electrons x Angstroem
Tr[quadrupol] -14365.758478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -1.530254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57898E-01 rms(broyden)= 0.57897E-01
rms(prec ) = 0.62582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
23.5894 6.9192 2.9074 2.9074 1.7262 1.7262 1.3592 1.3592 1.4444 1.1537
1.1537 1.1570 1.1570 0.8028 0.8028 0.5942 0.5942 0.6758 0.5889 0.5889
0.5500 0.4585 0.4585 0.1154 0.3507 0.3507 0.3513 0.3074 0.3026 0.3026
0.2875 0.2559 0.2533 0.2491 0.2445 0.2017 0.1993 0.0809 0.1851 0.1618
0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12198110
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403403.58578349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.42036004
PAW double counting = 60887.75966855 -59265.88985963
entropy T*S EENTRO = -0.00170640
eigenvalues EBANDS = -2520.35217742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49627868 eV
energy without entropy = -414.49457228 energy(sigma->0) = -414.49570988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11036
total energy-change (2. order) :-0.8158810E-01 (-0.4245427E-03)
number of electron 674.0000010 magnetization 0.5629743
augmentation part 200.1451276 magnetization 0.5316693
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.056143 electrons x Angstroem
Tr[quadrupol] -14365.497166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -1.479555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37557E-01 rms(broyden)= 0.37556E-01
rms(prec ) = 0.40251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
23.1685 7.5367 3.0823 3.0823 1.3595 1.3595 1.7170 1.7170 1.6616 1.2019
1.2019 1.1303 1.1303 0.8474 0.8474 0.5942 0.5942 0.6365 0.6365 0.6253
0.6253 0.5486 0.5486 0.1154 0.3692 0.3573 0.3573 0.3132 0.3078 0.3078
0.2830 0.2820 0.2531 0.2506 0.2506 0.2451 0.2017 0.1993 0.0809 0.1851
0.1618 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.17266778
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403400.74863686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.35322245
PAW double counting = 60895.34162305 -59273.44726948
entropy T*S EENTRO = -0.00145336
eigenvalues EBANDS = -2523.27925893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57786678 eV
energy without entropy = -414.57641342 energy(sigma->0) = -414.57738232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11189
total energy-change (2. order) :-0.7148228E-01 (-0.4022863E-03)
number of electron 674.0000010 magnetization 0.4946990
augmentation part 200.1418875 magnetization 0.3966670
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.072977 electrons x Angstroem
Tr[quadrupol] -14365.450589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction -1.705466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27173E-01 rms(broyden)= 0.27172E-01
rms(prec ) = 0.29170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
22.9531 8.2397 3.1824 3.1824 1.3596 1.3596 1.8151 1.6960 1.6960 1.2291
1.2291 1.1787 1.1787 0.9136 0.9136 0.5942 0.5942 0.7104 0.7104 0.5878
0.5878 0.5620 0.5620 0.4822 0.1154 0.3655 0.3556 0.3556 0.0809 0.3045
0.3045 0.3117 0.2866 0.2752 0.2017 0.1993 0.2534 0.2492 0.2458 0.2428
0.1851 0.1618 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94669331
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403402.31450448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.30070100
PAW double counting = 60900.40756423 -59278.51391380
entropy T*S EENTRO = -0.00121958
eigenvalues EBANDS = -2521.50590830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64934905 eV
energy without entropy = -414.64812947 energy(sigma->0) = -414.64894253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10876
total energy-change (2. order) :-0.5933509E-01 (-0.2261656E-03)
number of electron 674.0000010 magnetization 0.3082128
augmentation part 200.1411838 magnetization 0.2134517
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.085189 electrons x Angstroem
Tr[quadrupol] -14365.405189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction -1.990856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22373E-01 rms(broyden)= 0.22372E-01
rms(prec ) = 0.24670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
22.9708 8.7826 3.1733 3.1733 1.3596 1.3596 1.7390 1.7390 1.7085 1.2923
1.2923 1.1687 1.1687 0.9903 0.9903 0.7383 0.7383 0.5942 0.5942 0.5782
0.5782 0.5846 0.5846 0.5081 0.4352 0.1154 0.3525 0.3525 0.3539 0.3095
0.3053 0.3053 0.2867 0.2017 0.1993 0.2693 0.2536 0.2477 0.2451 0.2451
0.0809 0.1851 0.1618 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66124601
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403402.92677213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.24827664
PAW double counting = 60901.57263485 -59279.69615691
entropy T*S EENTRO = -0.00121525
eigenvalues EBANDS = -2520.59793592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70868415 eV
energy without entropy = -414.70746889 energy(sigma->0) = -414.70827906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10986
total energy-change (2. order) :-0.4203224E-01 (-0.1405356E-03)
number of electron 674.0000010 magnetization 0.1458753
augmentation part 200.1394419 magnetization 0.0891666
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.093862 electrons x Angstroem
Tr[quadrupol] -14365.317491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000258 eV
added-field ion interaction -2.193550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15196E-01 rms(broyden)= 0.15195E-01
rms(prec ) = 0.16440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
23.4508 8.0841 2.6352 1.4273 1.4273 1.7844 1.7844 1.6143 1.6143 1.1279
1.1279 1.0131 1.0131 0.7598 0.7598 0.6583 0.6583 0.6266 0.6266 0.5799
0.4559 0.0805 0.3663 0.3519 0.3519 0.1615 0.1691 0.1852 0.1973 0.1973
0.1994 0.3191 0.2898 0.2898 0.2979 0.2699 0.2537 0.2483 0.2440 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45850677
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403402.28880998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21094094
PAW double counting = 60902.12132137 -59280.24449203
entropy T*S EENTRO = -0.00132538
eigenvalues EBANDS = -2521.03809664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75071638 eV
energy without entropy = -414.74939100 energy(sigma->0) = -414.75027459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11635
total energy-change (2. order) :-0.2451306E-01 (-0.1509451E-03)
number of electron 674.0000010 magnetization 0.1346992
augmentation part 200.1350379 magnetization 0.1096515
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.119302 electrons x Angstroem
Tr[quadrupol] -14365.446529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction -3.499972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95333E-02 rms(broyden)= 0.95312E-02
rms(prec ) = 0.10296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
23.3176 8.7643 2.4708 2.3711 1.4280 1.4280 1.8083 1.8083 1.3016 1.3016
1.1231 1.1231 0.9442 0.9442 0.7387 0.7387 0.7487 0.5936 0.5936 0.5626
0.4908 0.0802 0.4250 0.3515 0.3515 0.3591 0.1616 0.1692 0.1852 0.1984
0.1984 0.1994 0.3120 0.2937 0.2937 0.2867 0.2687 0.2536 0.2484 0.2438
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15192605
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403407.00809237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.20384962
PAW double counting = 60900.57418070 -59278.67811470
entropy T*S EENTRO = -0.00122099
eigenvalues EBANDS = -2515.04899633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77522945 eV
energy without entropy = -414.77400846 energy(sigma->0) = -414.77482245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.3224544E-01 (-0.4851820E-04)
number of electron 674.0000010 magnetization 0.0894393
augmentation part 200.1316819 magnetization 0.0660053
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.124084 electrons x Angstroem
Tr[quadrupol] -14365.405540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction -4.010472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70095E-02 rms(broyden)= 0.70089E-02
rms(prec ) = 0.76119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
23.3096 9.9205 2.6071 2.6071 1.4307 1.4307 1.8348 1.8348 1.4299 1.4299
1.1290 1.1290 1.0023 1.0023 0.7572 0.7572 0.6310 0.6130 0.6130 0.5798
0.5798 0.0803 0.4366 0.3771 0.3535 0.3535 0.3506 0.1615 0.1683 0.1797
0.1849 0.2011 0.1994 0.2437 0.2437 0.2487 0.2530 0.2655 0.3014 0.2943
0.2877 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64139200
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403407.64778081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.18253678
PAW double counting = 60903.81164060 -59281.91625643
entropy T*S EENTRO = -0.00118776
eigenvalues EBANDS = -2513.90905783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80747489 eV
energy without entropy = -414.80628712 energy(sigma->0) = -414.80707896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11614
total energy-change (2. order) :-0.4769870E-01 (-0.7901368E-04)
number of electron 674.0000010 magnetization 0.0285202
augmentation part 200.1291145 magnetization 0.0083839
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.131789 electrons x Angstroem
Tr[quadrupol] -14365.324207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction -5.045911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71594E-02 rms(broyden)= 0.71590E-02
rms(prec ) = 0.76167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
23.5107 10.4940 3.0498 2.5434 1.4330 1.4330 1.6931 1.6931 1.5222 1.5222
1.1314 1.1314 1.0357 1.0357 0.7874 0.7874 0.7111 0.7111 0.5789 0.5789
0.5525 0.0803 0.4866 0.4376 0.3622 0.3537 0.3537 0.1615 0.1680 0.1788
0.1849 0.3212 0.2011 0.1994 0.2967 0.2967 0.2881 0.2736 0.2580 0.2532
0.2486 0.2431 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.60589543
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403408.28553155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.14589834
PAW double counting = 60906.26772206 -59284.37511293
entropy T*S EENTRO = -0.00122930
eigenvalues EBANDS = -2512.24405421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85517358 eV
energy without entropy = -414.85394428 energy(sigma->0) = -414.85476381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9975
total energy-change (2. order) :-0.1278531E-01 (-0.1576215E-04)
number of electron 674.0000010 magnetization 0.0106922
augmentation part 200.1293526 magnetization 0.0007100
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.137517 electrons x Angstroem
Tr[quadrupol] -14365.310093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000553 eV
added-field ion interaction -5.675547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63536E-02 rms(broyden)= 0.63533E-02
rms(prec ) = 0.72213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
23.5801 10.7487 3.3052 2.6141 1.4341 1.4341 1.6683 1.6683 1.5402 1.5402
1.1317 1.1317 1.0581 1.0581 0.8719 0.8719 0.7477 0.7477 0.5775 0.5775
0.5345 0.5345 0.0804 0.4361 0.3918 0.3537 0.3537 0.3595 0.1613 0.1683
0.1803 0.1849 0.2011 0.1994 0.3122 0.2944 0.2944 0.2880 0.2712 0.2428
0.2533 0.2444 0.2496 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.97621402
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403408.85719458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.13521872
PAW double counting = 60905.19917924 -59283.30617916
entropy T*S EENTRO = -0.00125897
eigenvalues EBANDS = -2511.04517673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86795889 eV
energy without entropy = -414.86669992 energy(sigma->0) = -414.86753923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8714
total energy-change (2. order) :-0.4027882E-02 (-0.6065340E-05)
number of electron 674.0000010 magnetization 0.0692073
augmentation part 200.1295834 magnetization 0.0630303
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.143004 electrons x Angstroem
Tr[quadrupol] -14365.308161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000598 eV
added-field ion interaction -6.755320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51849E-02 rms(broyden)= 0.51848E-02
rms(prec ) = 0.59195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
15.4233 11.3054 3.0946 2.7620 1.3890 1.3890 1.7497 1.7497 1.1554 1.1554
1.1250 1.1250 0.7816 0.7816 0.7443 0.7041 0.6048 0.6048 0.5403 0.5403
0.0802 0.3792 0.3792 0.3614 0.3614 0.3344 0.1614 0.1695 0.1849 0.1992
0.1992 0.3039 0.2938 0.2851 0.2688 0.2395 0.2565 0.2453 0.2494 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.89639603
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403409.96508286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.13400905
PAW double counting = 60904.22373177 -59282.33065780
entropy T*S EENTRO = -0.00124774
eigenvalues EBANDS = -2508.86037379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87198677 eV
energy without entropy = -414.87073903 energy(sigma->0) = -414.87157086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8794
total energy-change (2. order) :-0.1135574E-02 (-0.6291712E-05)
number of electron 674.0000010 magnetization 0.0188484
augmentation part 200.1288748 magnetization 0.0008254
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.146833 electrons x Angstroem
Tr[quadrupol] -14365.326917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction -7.374310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54823E-02 rms(broyden)= 0.54821E-02
rms(prec ) = 0.56721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
15.2457 11.4222 3.7960 2.6884 1.4417 1.4417 1.8003 1.8003 1.1698 1.1698
1.1289 1.1289 1.0513 0.7844 0.7844 0.6549 0.5815 0.5815 0.6079 0.0800
0.4945 0.4751 0.3933 0.3738 0.3738 0.3549 0.1612 0.1685 0.1778 0.1849
0.2000 0.3160 0.3092 0.2853 0.2853 0.2690 0.2394 0.2560 0.2451 0.2492
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.27737412
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403411.32658954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.13864238
PAW double counting = 60905.34821034 -59283.45577955
entropy T*S EENTRO = -0.00124360
eigenvalues EBANDS = -2506.88497506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87312235 eV
energy without entropy = -414.87187875 energy(sigma->0) = -414.87270781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7807
total energy-change (2. order) :-0.1933019E-02 (-0.3853484E-05)
number of electron 674.0000010 magnetization -0.0100166
augmentation part 200.1289400 magnetization -0.0160174
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.153047 electrons x Angstroem
Tr[quadrupol] -14365.348282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000685 eV
added-field ion interaction -8.143005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38792E-02 rms(broyden)= 0.38790E-02
rms(prec ) = 0.42317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
15.4038 11.3866 4.2725 2.6876 1.4178 1.4178 1.7849 1.7849 1.3358 1.1556
1.1556 1.1789 1.1789 0.7989 0.7989 0.6852 0.6852 0.5843 0.5843 0.5320
0.5320 0.0802 0.4068 0.3790 0.3790 0.3820 0.3436 0.1606 0.1658 0.1722
0.1849 0.2000 0.3100 0.3100 0.2843 0.2843 0.2690 0.2394 0.2559 0.2451
0.2490 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.50862452
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403412.44046739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.13861561
PAW double counting = 60903.80055352 -59281.90483893
entropy T*S EENTRO = -0.00125253
eigenvalues EBANDS = -2505.00752873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87505537 eV
energy without entropy = -414.87380283 energy(sigma->0) = -414.87463786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6916
total energy-change (2. order) : 0.1140901E-03 (-0.1562934E-05)
number of electron 674.0000010 magnetization -0.0253728
augmentation part 200.1290388 magnetization -0.0247270
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.157272 electrons x Angstroem
Tr[quadrupol] -14365.166024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000724 eV
added-field ion interaction -12.590942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34427E-02 rms(broyden)= 0.34425E-02
rms(prec ) = 0.40224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
15.5252 11.3695 4.5179 2.6891 1.4072 1.4072 1.8745 1.5351 1.5351 1.2593
1.2593 1.1473 1.1473 0.8121 0.8121 0.7283 0.7283 0.5758 0.5758 0.5751
0.5038 0.5038 0.0806 0.3792 0.3792 0.3678 0.3485 0.3485 0.1593 0.1639
0.1713 0.1849 0.2000 0.3070 0.3070 0.2813 0.2798 0.2688 0.2393 0.2554
0.2450 0.2493 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.06064913
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403413.07302612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.13944279
PAW double counting = 60902.92157797 -59281.02392232
entropy T*S EENTRO = -0.00125790
eigenvalues EBANDS = -2499.92964340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87494128 eV
energy without entropy = -414.87368338 energy(sigma->0) = -414.87452198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6535
total energy-change (2. order) : 0.1538001E-03 (-0.7695462E-06)
number of electron 674.0000010 magnetization -0.0264342
augmentation part 200.1290686 magnetization -0.0220245
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.159615 electrons x Angstroem
Tr[quadrupol] -14365.094056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000745 eV
added-field ion interaction -14.683427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28223E-02 rms(broyden)= 0.28220E-02
rms(prec ) = 0.29289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
15.4660 11.4211 4.7691 2.6998 1.4234 1.4234 1.9736 1.9736 1.3561 1.3561
1.1445 1.1445 1.1629 1.1629 0.7694 0.7694 0.6267 0.6267 0.6195 0.6195
0.5502 0.0781 0.4708 0.4708 0.1352 0.3934 0.3769 0.3769 0.1621 0.1701
0.1848 0.1999 0.3433 0.3362 0.3022 0.3022 0.2829 0.2732 0.2652 0.2395
0.2553 0.2450 0.2492 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.96814237
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403413.61668132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.14039465
PAW double counting = 60902.35772045 -59280.45836829
entropy T*S EENTRO = -0.00125299
eigenvalues EBANDS = -2497.29598092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87478748 eV
energy without entropy = -414.87353448 energy(sigma->0) = -414.87436981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6507
total energy-change (2. order) :-0.1661739E-03 (-0.6185477E-06)
number of electron 674.0000010 magnetization -0.0138691
augmentation part 200.1291134 magnetization -0.0090441
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.161444 electrons x Angstroem
Tr[quadrupol] -14365.067483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000763 eV
added-field ion interaction -15.815104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25410E-02 rms(broyden)= 0.25408E-02
rms(prec ) = 0.26989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
11.5719 11.5719 4.8004 2.3356 2.0401 2.0401 1.4319 1.4319 1.0799 1.0799
1.1908 1.1908 0.8484 0.8484 0.7680 0.6420 0.6420 0.5318 0.5318 0.0737
0.4364 0.4364 0.1292 0.3630 0.3630 0.3779 0.3644 0.1620 0.1850 0.1700
0.3159 0.3015 0.2875 0.2789 0.2700 0.2661 0.2399 0.2451 0.2495 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.83644772
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403414.14295231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.14100571
PAW double counting = 60901.87562504 -59279.97523964
entropy T*S EENTRO = -0.00124888
eigenvalues EBANDS = -2495.63982987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87495365 eV
energy without entropy = -414.87370477 energy(sigma->0) = -414.87453736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6199
total energy-change (2. order) :-0.2344099E-03 (-0.2254393E-06)
number of electron 674.0000010 magnetization 0.0063711
augmentation part 200.1290678 magnetization 0.0084767
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.162260 electrons x Angstroem
Tr[quadrupol] -14365.073344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000770 eV
added-field ion interaction -15.894990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21455E-02 rms(broyden)= 0.21452E-02
rms(prec ) = 0.22279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
12.1578 12.1578 4.9697 2.3507 2.1033 2.1033 1.3854 1.3854 1.1243 1.1243
1.1778 1.1778 1.0184 1.0184 0.7560 0.6012 0.6012 0.5954 0.5954 0.0752
0.5108 0.5108 0.1253 0.3850 0.3679 0.3679 0.1620 0.1849 0.1700 0.3576
0.3379 0.3066 0.2962 0.2839 0.2787 0.2699 0.2660 0.2398 0.2451 0.2495
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.75655395
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403414.38389631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.14142708
PAW double counting = 60901.92190698 -59280.02185634
entropy T*S EENTRO = -0.00124859
eigenvalues EBANDS = -2495.31931340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87518806 eV
energy without entropy = -414.87393947 energy(sigma->0) = -414.87477186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6346
total energy-change (2. order) :-0.1983107E-03 (-0.2767442E-06)
number of electron 674.0000010 magnetization 0.0130689
augmentation part 200.1289371 magnetization 0.0108111
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.163207 electrons x Angstroem
Tr[quadrupol] -14365.079379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000779 eV
added-field ion interaction -15.987790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19779E-02 rms(broyden)= 0.19776E-02
rms(prec ) = 0.20457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
12.2131 12.2131 5.0847 2.2403 2.2403 2.2001 1.3946 1.3946 1.5132 1.0769
1.0769 1.1602 1.1602 0.8700 0.7516 0.7516 0.5917 0.5917 0.5963 0.5165
0.5165 0.0820 0.1098 0.4053 0.3622 0.3622 0.3758 0.3614 0.1619 0.1699
0.1849 0.3142 0.3035 0.2858 0.2804 0.2804 0.2644 0.2395 0.2535 0.2535
0.2442 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.66374577
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403414.67571061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.14210792
PAW double counting = 60902.12815119 -59280.22849508
entropy T*S EENTRO = -0.00125621
eigenvalues EBANDS = -2494.93516792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87538637 eV
energy without entropy = -414.87413016 energy(sigma->0) = -414.87496763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5782
total energy-change (2. order) :-0.1575611E-03 (-0.3057583E-06)
number of electron 674.0000010 magnetization 0.0121998
augmentation part 200.1289396 magnetization 0.0085434
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.160847 electrons x Angstroem
Tr[quadrupol] -14365.526963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000757 eV
added-field ion interaction -7.118325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31986E-02 rms(broyden)= 0.31984E-02
rms(prec ) = 0.42568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
12.2014 12.2014 4.9824 2.2553 2.2258 2.2258 1.4023 1.4023 1.4901 1.1820
1.1820 1.0669 1.0669 0.8763 0.8111 0.8111 0.5918 0.5918 0.5967 0.5245
0.5245 0.0496 0.0891 0.4713 0.3691 0.3691 0.3997 0.3858 0.3631 0.1617
0.1697 0.1849 0.3090 0.3037 0.2855 0.2826 0.2788 0.2648 0.2394 0.2522
0.2522 0.2442 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.53323287
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403414.88484749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.14233167
PAW double counting = 60902.14520005 -59280.24571657
entropy T*S EENTRO = -0.00124977
eigenvalues EBANDS = -2503.59573326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87554393 eV
energy without entropy = -414.87429416 energy(sigma->0) = -414.87512734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3202
total energy-change (2. order) :-0.3117623E-04 (-0.4322519E-07)
number of electron 674.0000010 magnetization 0.0121557
augmentation part 200.1289717 magnetization 0.0085699
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.159716 electrons x Angstroem
Tr[quadrupol] -14365.743768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000746 eV
added-field ion interaction -2.779475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32872E-02 rms(broyden)= 0.32870E-02
rms(prec ) = 0.44381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
12.2317 12.2317 4.9630 2.2981 2.1897 2.1897 1.3985 1.3985 1.4090 1.3283
1.3283 1.0260 1.0260 0.8795 0.8246 0.8246 0.7721 0.5769 0.5769 0.6096
0.0484 0.5392 0.5392 0.0912 0.3687 0.3687 0.3945 0.3945 0.3727 0.1618
0.1697 0.1849 0.3147 0.3147 0.2973 0.2830 0.2830 0.2705 0.2647 0.2447
0.2447 0.2395 0.2457 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.87209339
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403414.83149395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.14208549
PAW double counting = 60902.13406026 -59280.23464828
entropy T*S EENTRO = -0.00124887
eigenvalues EBANDS = -2507.98766172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87557511 eV
energy without entropy = -414.87432624 energy(sigma->0) = -414.87515882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2333
total energy-change (2. order) :-0.9886273E-05 (-0.3747564E-08)
number of electron 674.0000010 magnetization 0.0121557
augmentation part 200.1289717 magnetization 0.0085699
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.159532 electrons x Angstroem
Tr[quadrupol] -14365.839859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000745 eV
added-field ion interaction -0.872353 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77921738
Ewald energy TEWEN = 353480.08060526
-Hartree energ DENC = -403414.81347853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.14197923
PAW double counting = 60902.12367960 -59280.22425674
entropy T*S EENTRO = -0.00125029
eigenvalues EBANDS = -2509.91271421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87558499 eV
energy without entropy = -414.87433471 energy(sigma->0) = -414.87516823
--------------------------------------------------------------------------------------------------------
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 -73.8520 2 -73.8408 3 -73.8464 4 -73.8561 5 -73.8511
6 -73.8543 7 -73.8506 8 -73.8528 9 -73.8601 10 -73.8411
11 -73.8515 12 -73.8390 13 -73.8564 14 -73.8505 15 -73.8565
16 -73.8465 17 -74.3642 18 -74.3777 19 -74.3591 20 -74.3654
21 -74.3621 22 -74.3735 23 -74.3559 24 -74.3817 25 -74.3670
26 -74.3643 27 -74.3693 28 -74.3623 29 -74.3766 30 -74.3713
31 -74.3710 32 -74.3745 33 -74.3812 34 -74.3618 35 -74.3917
36 -74.3682 37 -74.3616 38 -74.3541 39 -74.3657 40 -74.3665
41 -74.3653 42 -74.3625 43 -74.3707 44 -74.3639 45 -74.3489
46 -74.3665 47 -74.3927 48 -74.3566 49 -73.8545 50 -73.8363
51 -73.8827 52 -73.8506 53 -73.9153 54 -73.8205 55 -73.8634
56 -73.8536 57 -73.8504 58 -73.8475 59 -73.8480 60 -73.8545
61 -73.8589 62 -73.9143 63 -73.8303 64 -73.8500 65 -38.2318
66 -38.5661 67 -39.0844 68 -39.7872 69 -75.3561 70 -76.1806
71 -76.2752 72 -76.8047 73 -95.1602
E-fermi : -0.2000 XC(G=0): -5.1490 alpha+bet : -5.3851
Fermi energy: -0.2000441095
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9318 1.00000
2 -20.4762 1.00000
3 -20.2592 1.00000
4 -18.4356 1.00000
5 -11.7873 1.00000
6 -9.7975 1.00000
7 -8.5768 1.00000
8 -8.4146 1.00000
9 -8.2404 1.00000
10 -7.9601 1.00000
11 -7.9576 1.00000
12 -7.9552 1.00000
13 -7.9543 1.00000
14 -7.9497 1.00000
15 -7.9484 1.00000
16 -7.3543 1.00000
17 -7.2811 1.00000
18 -7.2267 1.00000
19 -7.0276 1.00000
20 -7.0261 1.00000
21 -7.0233 1.00000
22 -6.8875 1.00000
23 -6.8844 1.00000
24 -6.8835 1.00000
25 -6.8772 1.00000
26 -6.8673 1.00000
27 -6.8640 1.00000
28 -6.8629 1.00000
29 -6.8617 1.00000
30 -6.8585 1.00000
31 -6.4993 1.00000
32 -6.4237 1.00000
33 -6.4224 1.00000
34 -6.4206 1.00000
35 -6.1439 1.00000
36 -6.1246 1.00000
37 -6.1226 1.00000
38 -6.1208 1.00000
39 -6.1180 1.00000
40 -6.1163 1.00000
41 -6.1143 1.00000
42 -6.1116 1.00000
43 -6.1106 1.00000
44 -6.1096 1.00000
45 -6.1082 1.00000
46 -6.1047 1.00000
47 -6.1043 1.00000
48 -6.0996 1.00000
49 -6.0985 1.00000
50 -6.0222 1.00000
51 -6.0173 1.00000
52 -6.0140 1.00000
53 -5.9579 1.00000
54 -5.9542 1.00000
55 -5.9523 1.00000
56 -5.9497 1.00000
57 -5.9484 1.00000
58 -5.9445 1.00000
59 -5.7954 1.00000
60 -5.7777 1.00000
61 -5.7626 1.00000
62 -5.7576 1.00000
63 -5.7557 1.00000
64 -5.7491 1.00000
65 -5.6375 1.00000
66 -5.6348 1.00000
67 -5.6314 1.00000
68 -5.6292 1.00000
69 -5.6262 1.00000
70 -5.6247 1.00000
71 -5.6059 1.00000
72 -5.3342 1.00000
73 -5.2863 1.00000
74 -5.2837 1.00000
75 -5.2811 1.00000
76 -5.2804 1.00000
77 -5.2791 1.00000
78 -5.2504 1.00000
79 -5.1948 1.00000
80 -5.1850 1.00000
81 -5.1435 1.00000
82 -5.1359 1.00000
83 -5.1294 1.00000
84 -5.1202 1.00000
85 -5.1174 1.00000
86 -5.1158 1.00000
87 -5.0963 1.00000
88 -5.0827 1.00000
89 -5.0800 1.00000
90 -5.0766 1.00000
91 -5.0754 1.00000
92 -5.0752 1.00000
93 -5.0373 1.00000
94 -4.6934 1.00000
95 -4.6855 1.00000
96 -4.6782 1.00000
97 -4.6665 1.00000
98 -4.6653 1.00000
99 -4.6606 1.00000
100 -4.6248 1.00000
101 -4.6206 1.00000
102 -4.6156 1.00000
103 -4.6146 1.00000
104 -4.6106 1.00000
105 -4.6083 1.00000
106 -4.6073 1.00000
107 -4.6048 1.00000
108 -4.6041 1.00000
109 -4.6022 1.00000
110 -4.5973 1.00000
111 -4.5754 1.00000
112 -4.4902 1.00000
113 -4.4800 1.00000
114 -4.4759 1.00000
115 -4.4744 1.00000
116 -4.4736 1.00000
117 -4.4707 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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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) -37.71231
E6 (eV) : -19.9421
E8 (eV) : -17.7702
% 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 389069.78364388351.63835************ -421.52145 -171.99797 23.97808
Hartree399322.88416398803.79262************ -284.56585 -156.86928 38.76868
E(xc) -2989.27153 -2989.83601 -3007.67235 -0.60084 -0.16974 -0.12386
Local ************************806492.23854 688.50565 330.19199 -66.55239
n-local 310.71103 304.59640 243.44456 0.28721 1.68650 2.01034
augment 3335.45204 3337.79133 3449.30507 0.68066 -1.06489 -0.41231
Kinetic 9852.43773 9869.62380 10139.42844 19.01084 -3.26584 3.13339
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66410 -39.59118 -26.51795 0.00514 -0.02696 0.03319
-------------------------------------------------------------------------------------
Total -69.31500 -68.01851 -9.90650 1.80136 -1.51618 0.83511
in kB -35.90912 -35.23747 -5.13213 0.93321 -0.78547 0.43264
external pressure = -25.43 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.166E+03 -.440E+02 -.174E+04 0.168E+03 0.511E+02 0.175E+04 0.224E+00 -.698E+01 -.162E+02 -.263E-02 0.146E-02 -.268E-01
-----------------------------------------------------------------------------------------------
-.647E+02 -.246E+02 0.522E+00 -.284E-12 0.227E-12 0.978E-11 0.647E+02 0.246E+02 -.742E+01 -.569E-02 0.122E-02 0.690E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00126 6.36632 0.02047 0.002379 -0.004190 -0.003887
9.61805 8.76689 0.01571 0.005278 -0.002259 0.006024
8.23221 6.36715 0.02176 -0.001524 -0.002206 -0.019660
6.84420 8.76719 0.02791 -0.000511 -0.002294 -0.007782
12.38599 3.96474 0.02148 0.005851 -0.002301 -0.003774
11.00330 1.56240 0.03085 0.002105 -0.000227 -0.000399
9.61764 3.96477 0.02420 -0.001426 -0.002406 -0.013411
2.68839 1.56481 0.02061 -0.001874 0.006964 -0.003254
15.15940 8.76662 0.03209 0.003774 -0.002451 -0.000410
13.77126 6.36780 0.01727 0.004539 -0.002674 -0.004392
12.38654 8.76613 0.02267 0.003025 -0.000335 0.006735
5.45843 6.36697 0.01789 0.002767 -0.005886 -0.011081
8.23048 1.56236 0.02711 0.001328 0.002222 -0.003405
6.84665 3.96359 0.02144 -0.002889 0.001287 -0.005012
5.45948 1.56321 0.02588 0.002114 -0.001201 -0.006138
4.07270 3.96394 0.01732 0.003654 0.001254 -0.014459
12.38702 7.16133 2.31796 0.002498 -0.003219 -0.004344
11.00305 4.75757 2.31908 -0.000979 -0.001596 -0.014020
9.61818 7.16430 2.31510 -0.004797 0.001262 -0.003830
13.77256 4.76001 2.30708 0.008194 0.001684 0.004846
11.00306 9.56059 2.32338 -0.002231 0.001142 0.004198
4.07675 2.36095 2.31967 -0.008247 -0.004940 -0.021724
8.23471 9.56534 2.31526 -0.002514 0.007543 -0.010925
12.39214 2.35650 2.32160 0.003001 0.004701 0.004156
8.23214 4.75986 2.31341 -0.002998 0.002951 -0.005727
6.84287 7.16108 2.31490 0.004280 0.002149 -0.000292
5.45848 4.75813 2.30740 -0.003431 0.007686 -0.002740
15.15958 7.15909 2.31779 0.004398 -0.003074 -0.000040
9.61894 2.35479 2.32218 -0.000461 0.003000 -0.003643
13.77240 9.56037 2.32716 0.005560 0.000490 -0.004097
6.84539 2.35864 2.32244 -0.001265 -0.001386 -0.007725
16.54659 9.55451 2.33567 0.001960 -0.004101 0.001362
5.46142 3.15186 4.57465 -0.013098 0.000014 -0.032588
4.06786 5.55167 4.55368 0.010182 0.006928 0.003085
2.68176 3.15121 4.57198 0.012025 0.006535 0.007418
12.38319 5.55015 4.56944 0.001768 0.001635 -0.010963
6.84560 0.75537 4.58749 0.005253 0.007288 -0.008825
11.00141 7.95623 4.58202 0.001281 0.001112 -0.014027
4.07244 0.75835 4.58253 -0.001317 -0.005912 -0.013443
13.77345 7.96179 4.57749 -0.001954 -0.008143 -0.001820
9.62169 5.55267 4.56732 -0.015223 0.003063 0.004739
8.24144 3.14980 4.57096 -0.013233 0.012562 0.012539
6.84503 5.55560 4.55660 -0.001440 -0.006596 0.026056
11.00527 3.14417 4.58015 -0.019039 0.023616 0.004920
8.23003 7.97139 4.56353 0.005604 -0.033932 0.017750
1.29941 0.75409 4.58783 0.000400 -0.003862 -0.017752
5.45875 7.94995 4.59335 0.001165 -0.017801 0.004953
9.61874 0.75106 4.59183 -0.007764 0.005297 -0.006283
6.84800 3.93549 6.84241 0.011635 0.004910 0.040639
5.45375 1.54121 6.88600 0.020365 0.028319 -0.021531
4.04814 3.93742 6.83985 0.041578 -0.014717 -0.025412
8.23058 1.54538 6.88981 -0.003047 0.019017 -0.004869
5.45432 6.34674 6.85305 -0.015621 -0.032466 0.026983
15.15293 8.75288 6.89356 0.000529 0.001408 -0.012509
13.75337 6.35760 6.84146 -0.008987 0.004503 -0.005817
12.38390 8.75352 6.88746 -0.001241 0.009209 -0.015609
2.67843 1.54409 6.88588 0.004952 -0.002357 -0.018617
12.37807 3.94842 6.87857 -0.014107 0.002639 -0.020392
10.99869 1.54698 6.89483 -0.013108 0.014234 -0.027652
9.62472 3.94687 6.87680 -0.054507 -0.002454 0.024800
9.61630 8.75708 6.88232 -0.010542 -0.014946 -0.032018
8.24519 6.37025 6.82774 -0.047665 -0.106364 0.179007
6.84598 8.75691 6.88786 0.003350 -0.014641 -0.036346
11.00173 6.35430 6.88060 -0.002518 -0.008353 -0.038655
8.35181 3.59817 9.52195 0.492354 -0.322471 3.330079
8.16806 5.36947 8.72151 0.361003 0.227950 1.468842
5.54952 4.84825 9.58899 -0.735661 0.691442 -0.322120
4.72215 6.19905 9.56772 -0.024713 -0.638071 -0.135042
7.72160 5.15392 9.65515 -0.651568 0.690719 -1.375441
4.71447 5.27590 9.20790 0.782453 0.254336 0.534641
8.67597 3.32254 10.67169 -2.028787 0.372214 -0.912597
6.29274 4.59014 11.40667 0.035776 -1.218161 0.880447
7.74121 4.47245 11.48234 1.861911 0.064708 -3.307719
-----------------------------------------------------------------------------------
total drift: -0.000388 0.000038 0.000515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.5878948241 eV
energy without entropy= -452.5866445369 energy(sigma->0) = -452.58747806
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.376 0.215 7.202 7.792
10 0.374 0.213 7.204 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.835
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.199 7.838
21 0.365 0.273 7.198 7.835
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.273 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 7.837
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.198 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.274 7.196 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.197 7.834
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.366 0.274 7.198 7.837
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.198 7.836
49 0.372 0.214 7.215 7.801
50 0.375 0.213 7.204 7.792
51 0.367 0.212 7.210 7.789
52 0.375 0.215 7.202 7.791
53 0.362 0.215 7.205 7.782
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.201 7.790
60 0.375 0.216 7.207 7.798
61 0.376 0.215 7.201 7.792
62 0.381 0.227 7.210 7.818
63 0.374 0.213 7.205 7.791
64 0.375 0.215 7.203 7.792
65 0.861 0.408 0.201 1.470
66 1.076 0.614 0.286 1.977
67 1.112 0.609 0.324 2.044
68 1.157 0.602 0.337 2.095
69 0.152 0.624 0.000 0.776
70 0.148 0.635 0.000 0.783
71 0.155 0.614 0.000 0.769
72 0.155 0.623 0.000 0.779
73 0.535 0.659 0.080 1.274
--------------------------------------------------
tot 29.03 20.99 462.07 512.09
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 0.000 0.000 0.000 0.000
16 0.000 0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 -0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 -0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 -0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 -0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 -0.000 -0.000 -0.000 -0.000
34 -0.000 -0.000 -0.000 -0.000
35 -0.000 -0.000 0.000 -0.000
36 -0.000 -0.000 0.000 0.000
37 -0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 -0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 -0.000 0.000 0.000 0.000
50 0.000 0.000 0.000 0.000
51 -0.000 0.000 -0.000 -0.000
52 0.000 0.000 0.000 0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 0.000 0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 0.000 0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 0.000 0.000
60 0.000 0.000 0.000 0.000
61 0.000 0.000 0.000 0.000
62 -0.000 0.000 0.000 0.000
63 0.000 0.000 0.000 0.000
64 0.000 0.000 -0.000 0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 -0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 -0.00 0.01 0.01
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5810.190
User time (sec): 4767.300
System time (sec): 1042.890
Elapsed time (sec): 5821.813
Maximum memory used (kb): 215360.
Average memory used (kb): N/A
Minor page faults: 208579
Major page faults: 0
Voluntary context switches: 3432