./iterations/neb1_max2_image03_iter16_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 23:34:40
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 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 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 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 10 2.77 15 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 16 2.77 3 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 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 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 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 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 38 2.77 30 2.77 17 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 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 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 2.77 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 28 2.77 31 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 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 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 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 22 2.76 31 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78
27 2.78 42 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 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 39 2.77 48 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 41 2.77 19 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 35 2.77 33 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 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 42 2.77 38 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 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
62 2.78 45 2.78 53 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 18 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 38 2.77 47 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 24 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 48 2.77 45 2.77 40 2.77 34 2.77 46 2.77
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.74 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 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 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 55 2.79 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 40 2.77 58 2.78 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 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 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 0.236- 58 2.75 59 2.76 64 2.77 52 2.77 49 2.78 44 2.79 62 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.15 61 2.75 64 2.76 63 2.76 45 2.76 41 2.77 43 2.78 53 2.79
60 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81
41 2.81
65 0.540 0.405 0.327- 69 1.09 71 1.53 66 1.71
66 0.453 0.564 0.301- 69 0.92 65 1.71 62 2.15 49 2.74
67 0.246 0.507 0.329- 70 0.96 68 1.53
68 0.104 0.642 0.328- 70 0.96 67 1.53
69 0.448 0.508 0.323- 66 0.92 65 1.09
70 0.152 0.546 0.318- 68 0.96 67 0.96
71 0.603 0.348 0.374- 65 1.53
72 0.333 0.478 0.394-
73 0.476 0.454 0.400-
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660808180 0.663049830 0.000682870
0.411043330 0.913050020 0.000538330
0.410987790 0.663121970 0.000667990
0.160795890 0.913111940 0.000893430
0.910794530 0.412928380 0.000722300
0.911146800 0.162728070 0.001042300
0.661058940 0.412911360 0.000775590
0.161025950 0.163025490 0.000739280
0.910845550 0.913034480 0.001050970
0.910573700 0.663192310 0.000567880
0.660794070 0.912975980 0.000768880
0.160815720 0.663093360 0.000552420
0.661044260 0.162713500 0.000910600
0.411155240 0.412805130 0.000692530
0.411060600 0.162814910 0.000894590
0.160976720 0.412844020 0.000583850
0.744407000 0.745863730 0.079774880
0.744749000 0.495541160 0.079761010
0.494494410 0.746174570 0.079645510
0.994456710 0.495807310 0.079437940
0.494624580 0.995758330 0.079966660
0.244832740 0.246006580 0.079876530
0.244644600 0.996293650 0.079669620
0.995068910 0.245597280 0.079928440
0.494655090 0.495792470 0.079548470
0.244342480 0.745882030 0.079596860
0.244559030 0.495653610 0.079405060
0.994563990 0.745648380 0.079722110
0.744954950 0.245348570 0.079891220
0.744418060 0.995761870 0.080070440
0.494622790 0.245705330 0.079919700
0.994896360 0.995231870 0.080330380
0.328402430 0.328419450 0.157455030
0.077847960 0.578368530 0.156726520
0.077999300 0.328381920 0.157474560
0.827948980 0.578155970 0.157266220
0.578103960 0.078775440 0.157878880
0.577989140 0.828772500 0.157674320
0.327875210 0.079071060 0.157726060
0.827738200 0.829272710 0.157525700
0.578749100 0.578418630 0.157104220
0.579209900 0.328215850 0.157297170
0.328193080 0.578704010 0.156742270
0.828943820 0.327633360 0.157581420
0.327240640 0.830369160 0.156987110
0.077999390 0.078703010 0.157868420
0.078286540 0.828292970 0.157925410
0.828413350 0.078390360 0.157997020
0.412450340 0.410344650 0.235458610
0.411661300 0.160776010 0.237020830
0.160169110 0.410661180 0.235587500
0.661840400 0.161240360 0.237097000
0.161361840 0.661531220 0.235566230
0.910987670 0.911778810 0.237224750
0.909448960 0.662405150 0.235506920
0.661157710 0.911868450 0.237047160
0.161234500 0.161012510 0.237020670
0.910874420 0.411416500 0.236741210
0.911487010 0.161297100 0.237253620
0.662691700 0.411102500 0.236440470
0.411340340 0.912225130 0.236846820
0.411757920 0.663993010 0.234666450
0.161477790 0.912176710 0.236991270
0.661465900 0.661927100 0.236752500
0.540010150 0.405050420 0.326873280
0.452988970 0.564368950 0.300826480
0.246100640 0.507044210 0.329106480
0.104309620 0.641679730 0.328481930
0.447587570 0.508237400 0.323068370
0.151675630 0.546414050 0.318158530
0.602709850 0.348351120 0.374229650
0.332895370 0.478192280 0.394310120
0.476320460 0.453812470 0.399645570
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)
0.030065515 -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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 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)
0.66080818 0.66304983 0.00068287
0.41104333 0.91305002 0.00053833
0.41098779 0.66312197 0.00066799
0.16079589 0.91311194 0.00089343
0.91079453 0.41292838 0.00072230
0.91114680 0.16272807 0.00104230
0.66105894 0.41291136 0.00077559
0.16102595 0.16302549 0.00073928
0.91084555 0.91303448 0.00105097
0.91057370 0.66319231 0.00056788
0.66079407 0.91297598 0.00076888
0.16081572 0.66309336 0.00055242
0.66104426 0.16271350 0.00091060
0.41115524 0.41280513 0.00069253
0.41106060 0.16281491 0.00089459
0.16097672 0.41284402 0.00058385
0.74440700 0.74586373 0.07977488
0.74474900 0.49554116 0.07976101
0.49449441 0.74617457 0.07964551
0.99445671 0.49580731 0.07943794
0.49462458 0.99575833 0.07996666
0.24483274 0.24600658 0.07987653
0.24464460 0.99629365 0.07966962
0.99506891 0.24559728 0.07992844
0.49465509 0.49579247 0.07954847
0.24434248 0.74588203 0.07959686
0.24455903 0.49565361 0.07940506
0.99456399 0.74564838 0.07972211
0.74495495 0.24534857 0.07989122
0.74441806 0.99576187 0.08007044
0.49462279 0.24570533 0.07991970
0.99489636 0.99523187 0.08033038
0.32840243 0.32841945 0.15745503
0.07784796 0.57836853 0.15672652
0.07799930 0.32838192 0.15747456
0.82794898 0.57815597 0.15726622
0.57810396 0.07877544 0.15787888
0.57798914 0.82877250 0.15767432
0.32787521 0.07907106 0.15772606
0.82773820 0.82927271 0.15752570
0.57874910 0.57841863 0.15710422
0.57920990 0.32821585 0.15729717
0.32819308 0.57870401 0.15674227
0.82894382 0.32763336 0.15758142
0.32724064 0.83036916 0.15698711
0.07799939 0.07870301 0.15786842
0.07828654 0.82829297 0.15792541
0.82841335 0.07839036 0.15799702
0.41245034 0.41034465 0.23545861
0.41166130 0.16077601 0.23702083
0.16016911 0.41066118 0.23558750
0.66184040 0.16124036 0.23709700
0.16136184 0.66153122 0.23556623
0.91098767 0.91177881 0.23722475
0.90944896 0.66240515 0.23550692
0.66115771 0.91186845 0.23704716
0.16123450 0.16101251 0.23702067
0.91087442 0.41141650 0.23674121
0.91148701 0.16129710 0.23725362
0.66269170 0.41110250 0.23644047
0.41134034 0.91222513 0.23684682
0.41175792 0.66399301 0.23466645
0.16147779 0.91217671 0.23699127
0.66146590 0.66192710 0.23675250
0.54001015 0.40505042 0.32687328
0.45298897 0.56436895 0.30082648
0.24610064 0.50704421 0.32910648
0.10430962 0.64167973 0.32848193
0.44758757 0.50823740 0.32306837
0.15167563 0.54641405 0.31815853
0.60270985 0.34835112 0.37422965
0.33289537 0.47819228 0.39431012
0.47632046 0.45381247 0.39964557
position of ions in cartesian coordinates (Angst):
11.00189657 6.36629706 0.01983902
9.61864225 8.76668298 0.01563978
8.23256305 6.36698972 0.01940672
6.84451741 8.76727751 0.02595630
12.38693445 3.96474686 0.02098456
11.00386733 1.56243948 0.03028133
9.61804683 3.96458344 0.02253276
2.68900196 1.56529517 0.02147787
15.15981284 8.76653378 0.03053321
13.77181150 6.36766509 0.01649828
12.38719304 8.76597209 0.02233782
5.45877197 6.36671502 0.01604913
8.23092496 1.56229959 0.02645513
6.84680087 3.96356347 0.02011967
5.45994353 1.56327328 0.02599000
4.07331247 3.96393688 0.01696225
12.38782289 7.16143774 2.31765268
11.00396417 4.75795648 2.31724972
9.61879037 7.16442228 2.31389417
13.77392372 4.76051192 2.30786376
11.00378844 9.56080983 2.32322435
4.07816083 2.36204113 2.32060586
8.23525317 9.56594973 2.31459462
12.39368454 2.35811122 2.32211397
8.23259137 4.76036944 2.31107492
6.84375951 7.16161345 2.31248077
5.45903185 4.75903617 2.30690852
15.16009439 7.15937005 2.31611959
9.61931761 2.35572322 2.32103264
13.77324315 9.56084382 2.32623941
6.84588792 2.35914866 2.32186005
16.54733273 9.55575501 2.33379130
5.46154110 3.15333130 4.57444840
4.06924901 5.55322648 4.55328343
2.68513884 3.15297095 4.57501580
12.38436494 5.55118558 4.56896302
6.84606786 0.75636525 4.58676227
11.00236544 7.95748931 4.58081931
4.07344574 0.75920366 4.58232248
13.77408093 7.96229209 4.57650154
9.62296709 5.55370752 4.56425653
8.24108954 3.15137642 4.56986219
6.84665979 5.55644761 4.55374101
11.00663528 3.14578363 4.57812034
8.23119315 7.97281970 4.56085420
1.30105749 0.75566981 4.58645838
5.45955493 7.95288508 4.58811408
9.61908812 0.75266789 4.59019452
6.84751997 3.93993909 6.84064055
5.45530089 1.54369671 6.88602681
4.05225812 3.94297826 6.84438511
8.23158541 1.54815518 6.88823973
5.45616711 6.35171608 6.84376717
15.15442777 8.75447741 6.89195117
13.75497804 6.36010715 6.84204407
12.38508515 8.75533810 6.88679176
2.68015528 1.54596747 6.88602216
12.37943915 3.95023049 6.87790317
10.99970669 1.54869997 6.89278992
9.62612175 3.94721561 6.86916595
9.61736243 8.75876277 6.88097140
8.24592997 6.37535304 6.81762639
6.84689317 8.75829787 6.88516802
11.00296485 6.35551713 6.87823117
8.23241440 3.88910634 9.49645720
8.15079354 5.41880901 8.73973484
5.53926674 4.86840343 9.56133705
4.71358918 6.16111127 9.54319236
7.77974637 4.87985989 9.38591539
4.71063090 5.24641438 9.24327269
8.61324996 3.34470595 10.87227397
6.34161194 4.59138057 11.45566006
7.79660319 4.35729694 11.61066775
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4618 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4226540E+04 (-0.2538541E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14410.959863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004045 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634845
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403895.07528180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74195179
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00004096
eigenvalues EBANDS = 2471.47565329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.53964532 eV
energy without entropy = 4226.53960437 energy(sigma->0) = 4226.53963167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4329126E+04 (-0.3927774E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14410.959863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004045 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634845
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403895.07528180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74195179
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00110824
eigenvalues EBANDS = -1857.65148013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.58642081 eV
energy without entropy = -102.58752906 energy(sigma->0) = -102.58679023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3238795E+03 (-0.3024945E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14410.959863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004045 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634845
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403895.07528180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74195179
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00947683
eigenvalues EBANDS = -2181.53930362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.46587571 eV
energy without entropy = -426.47535254 energy(sigma->0) = -426.46903466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8551786E+01 (-0.8444141E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14410.959863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004045 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634845
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403895.07528180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74195179
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01041511
eigenvalues EBANDS = -2190.09202789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01766170 eV
energy without entropy = -435.02807681 energy(sigma->0) = -435.02113341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.2909969E+00 (-0.2902574E+00)
number of electron 674.0000009 magnetization 69.8669439
augmentation part 188.3202782 magnetization 53.6713162
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14410.959863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98466E+01 rms(broyden)= 0.98462E+01
rms(prec ) = 0.99241E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634845
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403895.07528180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74195179
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01043062
eigenvalues EBANDS = -2190.38304030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.30865860 eV
energy without entropy = -435.31908922 energy(sigma->0) = -435.31213548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) : 0.4681622E+02 (-0.1124746E+02)
number of electron 674.0000010 magnetization 67.3141824
augmentation part 199.4558103 magnetization 50.4128050
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.864128 electrons x Angstroem
Tr[quadrupol] -14398.050775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021845 eV
added-field ion interaction 9.883780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73296E+01 rms(broyden)= 0.73291E+01
rms(prec ) = 0.79240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8719
0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.51423851
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403058.47694818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39707718
PAW double counting = 51982.83063265 -50274.76662232
entropy T*S EENTRO = 0.00788303
eigenvalues EBANDS = -2904.88771060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.49244081 eV
energy without entropy = -388.50032384 energy(sigma->0) = -388.49506848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.4305635E+03 (-0.4496290E+02)
number of electron 674.0000008 magnetization 65.8637014
augmentation part 181.5428837 magnetization 46.6102282
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.622460 electrons x Angstroem
Tr[quadrupol] -14417.275403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.283045 eV
added-field ion interaction -75.746852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15358E+02 rms(broyden)= 0.15358E+02
rms(prec ) = 0.20651E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5725
1.0143 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.62240637
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403827.85248412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.48066470
PAW double counting = 55582.30847113 -53904.97452694
entropy T*S EENTRO = -0.00227515
eigenvalues EBANDS = -2440.52723900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -819.05597408 eV
energy without entropy = -819.05369893 energy(sigma->0) = -819.05521570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9923
total energy-change (2. order) : 0.3261943E+03 (-0.1024581E+02)
number of electron 674.0000009 magnetization 62.9263706
augmentation part 195.1715757 magnetization 50.8973353
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.319074 electrons x Angstroem
Tr[quadrupol] -14414.204436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.050903 eV
added-field ion interaction 30.829882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90694E+01 rms(broyden)= 0.90691E+01
rms(prec ) = 0.10151E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6046
1.3410 0.3100 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.43128236
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403665.34629829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.09697039
PAW double counting = 57448.17455516 -55794.52491971
entropy T*S EENTRO = 0.00834485
eigenvalues EBANDS = -2360.59057878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.86163509 eV
energy without entropy = -492.86997994 energy(sigma->0) = -492.86441671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) : 0.5429581E+02 (-0.6659680E+01)
number of electron 674.0000009 magnetization 60.1220970
augmentation part 199.1619087 magnetization 49.5130906
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.086581 electrons x Angstroem
Tr[quadrupol] -14393.893213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034540 eV
added-field ion interaction -31.879870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66088E+01 rms(broyden)= 0.66086E+01
rms(prec ) = 0.91759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
1.7015 0.6724 0.3505 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.73789324
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403016.21587232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.49528374
PAW double counting = 60233.36534117 -58610.55148938
entropy T*S EENTRO = -0.01124034
eigenvalues EBANDS = -2866.27474939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.56582435 eV
energy without entropy = -438.55458401 energy(sigma->0) = -438.56207757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) : 0.6824348E+02 (-0.3661842E+01)
number of electron 674.0000009 magnetization 57.8258905
augmentation part 199.8958914 magnetization 42.9037803
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.674000 electrons x Angstroem
Tr[quadrupol] -14422.093217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081981 eV
added-field ion interaction -59.103707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24348E+01 rms(broyden)= 0.24346E+01
rms(prec ) = 0.31100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
1.8041 0.6861 0.6861 0.3281 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.46661507
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403697.52432560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.96302816
PAW double counting = 60785.49269116 -59157.55242798
entropy T*S EENTRO = -0.01000699
eigenvalues EBANDS = -2099.04693123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.32234850 eV
energy without entropy = -370.31234150 energy(sigma->0) = -370.31901283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.3724231E+01 (-0.1497134E+01)
number of electron 674.0000010 magnetization 56.2614004
augmentation part 201.3124437 magnetization 39.7411651
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.238750 electrons x Angstroem
Tr[quadrupol] -14420.394163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001668 eV
added-field ion interaction -8.429514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33705E+01 rms(broyden)= 0.33700E+01
rms(prec ) = 0.41126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.1396 0.7027 0.5154 0.5154 0.2940 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.22112160
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403582.36054454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02739104
PAW double counting = 61378.45090468 -59755.48106363
entropy T*S EENTRO = -0.00362622
eigenvalues EBANDS = -2262.78977103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.04657918 eV
energy without entropy = -374.04295297 energy(sigma->0) = -374.04537045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10036
total energy-change (2. order) : 0.2724208E+01 (-0.3965092E+00)
number of electron 674.0000010 magnetization 55.1825529
augmentation part 201.1667753 magnetization 37.9584444
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.230618 electrons x Angstroem
Tr[quadrupol] -14418.901289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001556 eV
added-field ion interaction 9.518557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21628E+01 rms(broyden)= 0.21628E+01
rms(prec ) = 0.27535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
2.1568 0.6524 0.5288 0.5288 0.1205 0.3167 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.16930474
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403552.97743212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47320227
PAW double counting = 61980.74933067 -60363.59355888
entropy T*S EENTRO = 0.00110120
eigenvalues EBANDS = -2301.03332829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.32237149 eV
energy without entropy = -371.32347269 energy(sigma->0) = -371.32273856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) :-0.1506906E+01 (-0.2160733E+00)
number of electron 674.0000010 magnetization 53.9138346
augmentation part 201.0167308 magnetization 38.6047772
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.230307 electrons x Angstroem
Tr[quadrupol] -14415.144280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001552 eV
added-field ion interaction 8.818570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15031E+01 rms(broyden)= 0.15030E+01
rms(prec ) = 0.16202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6581
2.0904 0.6409 0.6409 0.5890 0.5890 0.1205 0.2970 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.46932232
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403492.33775467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.61172069
PAW double counting = 62103.67600616 -60487.79646093
entropy T*S EENTRO = -0.00935360
eigenvalues EBANDS = -2358.33176663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.82927774 eV
energy without entropy = -372.81992414 energy(sigma->0) = -372.82615987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) :-0.3586808E+01 (-0.1331832E+00)
number of electron 674.0000010 magnetization 52.8720595
augmentation part 200.9198735 magnetization 36.7444381
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.191913 electrons x Angstroem
Tr[quadrupol] -14412.111964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001077 eV
added-field ion interaction 6.203242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12934E+01 rms(broyden)= 0.12933E+01
rms(prec ) = 0.14306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6418
2.0168 0.8213 0.8213 0.5437 0.5437 0.1205 0.3838 0.3169 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.85446763
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403443.83381523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.65610679
PAW double counting = 61971.25143529 -60353.36749511
entropy T*S EENTRO = 0.00272187
eigenvalues EBANDS = -2406.86851545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.41608530 eV
energy without entropy = -376.41880717 energy(sigma->0) = -376.41699259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.2604384E+01 (-0.8492529E-01)
number of electron 674.0000010 magnetization 50.0086056
augmentation part 200.7883416 magnetization 34.1159842
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.179954 electrons x Angstroem
Tr[quadrupol] -14412.058059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000947 eV
added-field ion interaction 4.205944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10191E+01 rms(broyden)= 0.10191E+01
rms(prec ) = 0.11249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
1.9739 1.2470 1.2470 0.5340 0.5340 0.5629 0.1205 0.3514 0.3033 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85729977
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403448.88047008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.68216864
PAW double counting = 61833.61337275 -60213.25298055
entropy T*S EENTRO = -0.00195417
eigenvalues EBANDS = -2402.92691498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.02046968 eV
energy without entropy = -379.01851551 energy(sigma->0) = -379.01981829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11712
total energy-change (2. order) :-0.8156917E+01 (-0.2393988E+00)
number of electron 674.0000010 magnetization 47.0740119
augmentation part 200.5180430 magnetization 32.0688642
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.300213 electrons x Angstroem
Tr[quadrupol] -14410.834834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002637 eV
added-field ion interaction 3.433797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11894E+01 rms(broyden)= 0.11894E+01
rms(prec ) = 0.13166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7222
2.0957 1.3783 1.3783 0.6987 0.5557 0.5557 0.1205 0.3826 0.2875 0.2875
0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08346389
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403446.68929336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.19064027
PAW double counting = 61857.32059125 -60235.88622324
entropy T*S EENTRO = -0.00399234
eigenvalues EBANDS = -2408.08158219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.17738680 eV
energy without entropy = -387.17339445 energy(sigma->0) = -387.17605601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11158
total energy-change (2. order) :-0.3195849E+01 (-0.1489762E+00)
number of electron 674.0000010 magnetization 45.5448377
augmentation part 200.4064790 magnetization 30.7727605
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.328219 electrons x Angstroem
Tr[quadrupol] -14410.273208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003152 eV
added-field ion interaction 12.567675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96040E+00 rms(broyden)= 0.96038E+00
rms(prec ) = 0.11307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7206
2.0212 1.7209 0.9944 0.9944 0.5810 0.5810 0.5447 0.1205 0.3135 0.3135
0.2662 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.21682740
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403441.50988336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.18228506
PAW double counting = 61947.37573335 -60326.31497897
entropy T*S EENTRO = -0.00993292
eigenvalues EBANDS = -2423.20229566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.37323618 eV
energy without entropy = -390.36330326 energy(sigma->0) = -390.36992520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) :-0.2404359E+01 (-0.5031158E-01)
number of electron 674.0000010 magnetization 44.1599936
augmentation part 200.3328338 magnetization 29.9335528
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.276337 electrons x Angstroem
Tr[quadrupol] -14410.779765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002234 eV
added-field ion interaction 14.703490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90311E+00 rms(broyden)= 0.90311E+00
rms(prec ) = 0.10709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
2.0189 2.0189 0.9566 0.9566 0.5893 0.5893 0.6101 0.1205 0.3706 0.3706
0.3024 0.2290 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.35355993
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403449.07316187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.50888299
PAW double counting = 61896.18124303 -60274.61423963
entropy T*S EENTRO = -0.01274706
eigenvalues EBANDS = -2419.01014140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.77759508 eV
energy without entropy = -392.76484803 energy(sigma->0) = -392.77334606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.1940920E+01 (-0.3812631E-01)
number of electron 674.0000010 magnetization 41.8418154
augmentation part 200.2946423 magnetization 28.2646809
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.255136 electrons x Angstroem
Tr[quadrupol] -14410.990954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001904 eV
added-field ion interaction 13.575428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81044E+00 rms(broyden)= 0.81044E+00
rms(prec ) = 0.94843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7383
2.1440 2.1440 1.0812 1.0812 0.5599 0.5599 0.6453 0.6453 0.1205 0.3641
0.3044 0.2449 0.2449 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.22582714
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403456.04798314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.13326202
PAW double counting = 61827.76588880 -60205.66215511
entropy T*S EENTRO = -0.01370832
eigenvalues EBANDS = -2412.00865543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.71851512 eV
energy without entropy = -394.70480680 energy(sigma->0) = -394.71394568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11486
total energy-change (2. order) :-0.2504586E+01 (-0.5790857E-01)
number of electron 674.0000010 magnetization 38.6478431
augmentation part 200.2874003 magnetization 25.9225906
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.244409 electrons x Angstroem
Tr[quadrupol] -14411.444608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001748 eV
added-field ion interaction 13.733901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71964E+00 rms(broyden)= 0.71964E+00
rms(prec ) = 0.81862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7598
2.3352 2.3352 1.2035 1.2035 0.5558 0.5558 0.6973 0.6973 0.1205 0.3848
0.3069 0.3069 0.2835 0.1990 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.38445680
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403466.03592797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.30543355
PAW double counting = 61762.10713020 -60139.69318681
entropy T*S EENTRO = -0.01322680
eigenvalues EBANDS = -2403.16678928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.22310139 eV
energy without entropy = -397.20987459 energy(sigma->0) = -397.21869246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11981
total energy-change (2. order) :-0.2921398E+01 (-0.7312432E-01)
number of electron 674.0000010 magnetization 32.8428107
augmentation part 200.3034906 magnetization 21.2652264
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.220214 electrons x Angstroem
Tr[quadrupol] -14411.814205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001419 eV
added-field ion interaction 11.060240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62304E+00 rms(broyden)= 0.62304E+00
rms(prec ) = 0.69243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
3.5051 2.3036 1.4581 1.4581 0.7836 0.7836 0.5645 0.5645 0.5875 0.1205
0.3338 0.3338 0.3024 0.2403 0.1973 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.71112492
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403475.49952879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.13076273
PAW double counting = 61689.71565060 -60066.96159790
entropy T*S EENTRO = -0.01354868
eigenvalues EBANDS = -2392.11637138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.14449957 eV
energy without entropy = -400.13095090 energy(sigma->0) = -400.13998335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13032
total energy-change (2. order) :-0.4992694E+01 (-0.1790507E+00)
number of electron 674.0000010 magnetization 27.7199605
augmentation part 200.1841269 magnetization 18.0835353
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.089305 electrons x Angstroem
Tr[quadrupol] -14413.058110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction 4.218870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53000E+00 rms(broyden)= 0.52999E+00
rms(prec ) = 0.57856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9197
4.7202 2.2447 1.5706 1.5706 0.8401 0.8401 0.5658 0.5658 0.5731 0.1205
0.3871 0.3871 0.3009 0.3009 0.2459 0.1990 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.87093987
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403504.23515663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.35904610
PAW double counting = 61567.97769646 -59944.26380515
entropy T*S EENTRO = -0.01549028
eigenvalues EBANDS = -2358.71943270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.13719342 eV
energy without entropy = -405.12170313 energy(sigma->0) = -405.13202999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12741
total energy-change (2. order) :-0.3556065E+01 (-0.1192189E+00)
number of electron 674.0000010 magnetization 23.6227999
augmentation part 200.0312445 magnetization 15.9220952
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.029127 electrons x Angstroem
Tr[quadrupol] -14414.749224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -0.767668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48722E+00 rms(broyden)= 0.48721E+00
rms(prec ) = 0.51521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
5.3990 2.2594 1.6234 1.6234 0.8537 0.8537 0.5652 0.5652 0.5253 0.5253
0.1205 0.3639 0.2944 0.2942 0.2942 0.2342 0.1973 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88461029
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403535.49053755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54648603
PAW double counting = 61475.78968739 -59851.45705334
entropy T*S EENTRO = -0.02215914
eigenvalues EBANDS = -2323.83330100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.69325840 eV
energy without entropy = -408.67109926 energy(sigma->0) = -408.68587202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12051
total energy-change (2. order) :-0.2112178E+01 (-0.6733093E-01)
number of electron 674.0000010 magnetization 22.7245396
augmentation part 199.9683238 magnetization 16.9409021
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.190333 electrons x Angstroem
Tr[quadrupol] -14416.383657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001060 eV
added-field ion interaction -5.584306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52275E+00 rms(broyden)= 0.52274E+00
rms(prec ) = 0.54753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8873
5.4254 2.2636 1.6268 1.6268 0.8513 0.8513 0.5652 0.5652 0.5237 0.5237
0.1205 0.3655 0.2955 0.2940 0.2940 0.2337 0.1972 0.2035 0.0328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06693776
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403559.47563291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84791540
PAW double counting = 61411.36024998 -59786.83518059
entropy T*S EENTRO = -0.03101416
eigenvalues EBANDS = -2295.62772051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80543609 eV
energy without entropy = -410.77442193 energy(sigma->0) = -410.79509804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) :-0.4140291E+00 (-0.4855759E-02)
number of electron 674.0000010 magnetization 24.0260444
augmentation part 199.9560528 magnetization 18.6996192
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.227515 electrons x Angstroem
Tr[quadrupol] -14416.769543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001514 eV
added-field ion interaction -6.675217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51066E+00 rms(broyden)= 0.51065E+00
rms(prec ) = 0.53145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8754
5.3104 2.2287 1.6019 1.6019 0.8739 0.8739 0.5518 0.5648 0.5648 0.5555
0.5555 0.1205 0.3496 0.3179 0.3179 0.2983 0.2393 0.2043 0.1973 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.97557178
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403564.77468396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48623709
PAW double counting = 61396.64221145 -59772.09905215
entropy T*S EENTRO = -0.03104334
eigenvalues EBANDS = -2289.30771499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21946520 eV
energy without entropy = -411.18842186 energy(sigma->0) = -411.20911742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10303
total energy-change (2. order) : 0.2998334E+00 (-0.4061572E-02)
number of electron 674.0000010 magnetization 26.3577441
augmentation part 199.9794606 magnetization 20.2633133
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.177757 electrons x Angstroem
Tr[quadrupol] -14416.202717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000924 eV
added-field ion interaction -5.215318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49919E+00 rms(broyden)= 0.49919E+00
rms(prec ) = 0.52348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9243
5.4021 1.8293 2.1946 1.5741 1.5741 0.9035 0.9035 0.5639 0.5639 0.6471
0.6471 0.1205 0.4125 0.3633 0.3245 0.3024 0.2661 0.2431 0.1983 0.2024
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.43606166
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403556.87922103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73337691
PAW double counting = 61419.16176386 -59794.68042331
entropy T*S EENTRO = -0.03033885
eigenvalues EBANDS = -2298.54985998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91963181 eV
energy without entropy = -410.88929296 energy(sigma->0) = -410.90951886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11497
total energy-change (2. order) : 0.3810813E+00 (-0.9765718E-02)
number of electron 674.0000010 magnetization 29.4507579
augmentation part 200.0197033 magnetization 21.8718161
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.107597 electrons x Angstroem
Tr[quadrupol] -14415.476278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction -1.872744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43935E+00 rms(broyden)= 0.43935E+00
rms(prec ) = 0.45252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
5.8659 3.5254 2.1893 1.6010 1.6010 1.0160 1.0160 0.5640 0.5640 0.7100
0.7100 0.5172 0.1205 0.3614 0.3614 0.3132 0.3006 0.2564 0.2402 0.1982
0.2025 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.77922077
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403545.84376496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.15931264
PAW double counting = 61454.23621512 -59829.87687131
entropy T*S EENTRO = -0.01977060
eigenvalues EBANDS = -2312.86190107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53855048 eV
energy without entropy = -410.51877988 energy(sigma->0) = -410.53196028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12581
total energy-change (2. order) :-0.3905144E+00 (-0.1575175E-01)
number of electron 674.0000010 magnetization 33.0107676
augmentation part 200.0406700 magnetization 23.9472942
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.096531 electrons x Angstroem
Tr[quadrupol] -14415.109460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction -1.104114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48946E+00 rms(broyden)= 0.48945E+00
rms(prec ) = 0.49572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
5.8817 5.4618 2.2028 1.6065 1.6065 1.0838 1.0838 0.7188 0.7188 0.5642
0.5642 0.4809 0.4809 0.1205 0.3579 0.3218 0.2982 0.2910 0.2440 0.2423
0.1982 0.2023 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54791680
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403539.02811636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16459144
PAW double counting = 61478.83946985 -59854.59208419
entropy T*S EENTRO = -0.01029961
eigenvalues EBANDS = -2320.73955179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92906493 eV
energy without entropy = -410.91876532 energy(sigma->0) = -410.92563173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11467
total energy-change (2. order) : 0.2547097E+00 (-0.9172165E-02)
number of electron 674.0000010 magnetization 27.7405019
augmentation part 200.0535832 magnetization 17.7259541
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.046722 electrons x Angstroem
Tr[quadrupol] -14414.290181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -1.092002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62867E+00 rms(broyden)= 0.62866E+00
rms(prec ) = 0.63544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
6.4809 3.4698 2.1785 1.6277 1.6277 1.0822 1.0822 0.5642 0.5642 0.7203
0.7203 0.4460 0.5571 0.1205 0.4070 0.3711 0.3203 0.2998 0.2947 0.2485
0.2400 0.1982 0.2023 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56023816
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403528.77518157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73346439
PAW double counting = 61499.74624955 -59875.57040510
entropy T*S EENTRO = -0.00775301
eigenvalues EBANDS = -2331.24997660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67435525 eV
energy without entropy = -410.66660224 energy(sigma->0) = -410.67177092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12181
total energy-change (2. order) :-0.8492486E+00 (-0.1651588E-01)
number of electron 674.0000010 magnetization 18.7213164
augmentation part 200.0374600 magnetization 10.1407264
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.182726 electrons x Angstroem
Tr[quadrupol] -14415.883053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000977 eV
added-field ion interaction -5.361104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51635E+00 rms(broyden)= 0.51635E+00
rms(prec ) = 0.53025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
9.4842 1.8449 1.8449 2.1378 1.7415 1.7415 1.1177 1.1177 0.7296 0.7296
0.5642 0.5642 0.6082 0.4781 0.1205 0.3465 0.3465 0.3045 0.3045 0.2546
0.2411 0.1982 0.2023 0.2207 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.29022298
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403550.31774283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66030824
PAW double counting = 61457.70353719 -59833.45027545
entropy T*S EENTRO = -0.01013573
eigenvalues EBANDS = -2305.28852719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.52360387 eV
energy without entropy = -411.51346813 energy(sigma->0) = -411.52022529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14747
total energy-change (2. order) :-0.6228495E+00 (-0.7382418E-01)
number of electron 674.0000010 magnetization 12.0607646
augmentation part 199.9458207 magnetization 7.5182374
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.441665 electrons x Angstroem
Tr[quadrupol] -14419.423296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005707 eV
added-field ion interaction -9.004989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60353E+00 rms(broyden)= 0.60349E+00
rms(prec ) = 0.62156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
13.4343 2.0408 2.0408 2.1355 1.8506 1.8506 1.1137 1.1137 0.7486 0.7486
0.5642 0.5642 0.5728 0.5728 0.1205 0.3621 0.3621 0.3096 0.3096 0.2959
0.2515 0.2388 0.2024 0.1982 0.1705 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.64160832
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403593.36538850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95574093
PAW double counting = 61376.20920354 -59751.96705498
entropy T*S EENTRO = -0.02934671
eigenvalues EBANDS = -2258.48022490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.14645338 eV
energy without entropy = -412.11710667 energy(sigma->0) = -412.13667114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13372
total energy-change (2. order) :-0.1093181E+01 (-0.2837358E-01)
number of electron 674.0000010 magnetization 7.0614396
augmentation part 199.9269711 magnetization 5.2007757
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.574869 electrons x Angstroem
Tr[quadrupol] -14421.268420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009668 eV
added-field ion interaction -13.436054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57770E+00 rms(broyden)= 0.57769E+00
rms(prec ) = 0.58920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
15.3020 2.0815 2.0815 2.1142 1.8956 1.8956 1.0990 1.0990 0.7242 0.7242
0.5642 0.5642 0.6043 0.6043 0.1205 0.3615 0.3615 0.3163 0.3163 0.3050
0.2794 0.2435 0.2435 0.2023 0.1982 0.1703 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.20658130
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403607.19649667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76288719
PAW double counting = 61329.24557102 -59705.27524906
entropy T*S EENTRO = -0.00190179
eigenvalues EBANDS = -2239.87003558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.23963467 eV
energy without entropy = -413.23773288 energy(sigma->0) = -413.23900074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.8457477E+00 (-0.9519731E-02)
number of electron 674.0000010 magnetization 6.0783511
augmentation part 199.9762221 magnetization 5.0340647
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.606261 electrons x Angstroem
Tr[quadrupol] -14421.141266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010753 eV
added-field ion interaction -34.067185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38297E+00 rms(broyden)= 0.38296E+00
rms(prec ) = 0.39272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
15.5576 2.1084 2.1084 2.1047 1.8928 1.8928 1.1055 1.1055 0.7138 0.7138
0.5641 0.5641 0.6150 0.6150 0.1205 0.3133 0.3133 0.3517 0.3517 0.3052
0.3052 0.2941 0.2515 0.2385 0.2024 0.1982 0.1705 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.57436547
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403606.95473313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80979698
PAW double counting = 61310.92509852 -59687.25725270
entropy T*S EENTRO = 0.01677978
eigenvalues EBANDS = -2219.08844621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08538237 eV
energy without entropy = -414.10216215 energy(sigma->0) = -414.09097563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) :-0.3071548E+00 (-0.1386853E-02)
number of electron 674.0000010 magnetization 6.1628435
augmentation part 199.9937625 magnetization 5.2110809
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.598396 electrons x Angstroem
Tr[quadrupol] -14420.715417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010476 eV
added-field ion interaction -42.552183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33243E+00 rms(broyden)= 0.33243E+00
rms(prec ) = 0.34490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
15.7400 2.1956 2.1956 2.0713 1.8883 1.8883 1.1331 1.1331 0.7070 0.7070
0.5644 0.5644 0.5434 0.5434 0.6209 0.6209 0.1205 0.3638 0.3638 0.3107
0.3107 0.2978 0.2537 0.2381 0.2381 0.2024 0.1982 0.1704 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.08964474
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403603.59284879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46805496
PAW double counting = 61312.57881641 -59689.06021554
entropy T*S EENTRO = 0.01327942
eigenvalues EBANDS = -2213.77827726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39253713 eV
energy without entropy = -414.40581655 energy(sigma->0) = -414.39696360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10472
total energy-change (2. order) :-0.1557390E+00 (-0.1017802E-02)
number of electron 674.0000010 magnetization 4.7016138
augmentation part 200.0128398 magnetization 3.7789541
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.581861 electrons x Angstroem
Tr[quadrupol] -14420.341592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009905 eV
added-field ion interaction -46.584524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31927E+00 rms(broyden)= 0.31927E+00
rms(prec ) = 0.33684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
18.8611 2.1545 2.1545 2.1280 2.1280 1.6325 1.3658 1.3658 0.8741 0.8741
0.5642 0.5642 0.7105 0.7105 0.6077 0.6077 0.4625 0.1205 0.3559 0.3559
0.3164 0.3025 0.2892 0.2498 0.2394 0.2023 0.1982 0.1882 0.1704 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.05787495
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403596.05168492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26914583
PAW double counting = 61325.70181274 -59702.42434119
entropy T*S EENTRO = 0.01303596
eigenvalues EBANDS = -2217.00312837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54827608 eV
energy without entropy = -414.56131204 energy(sigma->0) = -414.55262140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12025
total energy-change (2. order) :-0.3406807E+00 (-0.3501195E-02)
number of electron 674.0000010 magnetization 2.9629232
augmentation part 200.0803751 magnetization 2.2444753
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.583862 electrons x Angstroem
Tr[quadrupol] -14420.086802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009973 eV
added-field ion interaction -46.744704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22849E+00 rms(broyden)= 0.22849E+00
rms(prec ) = 0.24292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
21.0489 2.3642 2.3642 1.9717 1.9717 1.5532 1.5532 1.4404 0.9285 0.9285
0.5642 0.5642 0.6697 0.6697 0.6349 0.6349 0.4381 0.4381 0.1205 0.3474
0.3474 0.3063 0.3063 0.2868 0.2496 0.2393 0.2024 0.1982 0.1877 0.1704
0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.89762641
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403573.39756456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68733941
PAW double counting = 61366.19459963 -59743.82299603
entropy T*S EENTRO = 0.00683244
eigenvalues EBANDS = -2238.34380302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88895678 eV
energy without entropy = -414.89578923 energy(sigma->0) = -414.89123426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11270
total energy-change (2. order) :-0.1219434E+00 (-0.2018379E-02)
number of electron 674.0000010 magnetization 2.5935560
augmentation part 200.1188151 magnetization 2.1839009
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.591643 electrons x Angstroem
Tr[quadrupol] -14420.068595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010241 eV
added-field ion interaction -45.602416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16181E+00 rms(broyden)= 0.16181E+00
rms(prec ) = 0.17648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
22.1126 2.3611 2.3611 1.9084 1.9084 1.7552 1.7552 1.4238 1.0259 1.0259
0.5641 0.5641 0.7009 0.7009 0.5719 0.5719 0.5594 0.5594 0.1205 0.3607
0.3607 0.3108 0.3108 0.2912 0.2684 0.2495 0.2394 0.2024 0.1982 0.1876
0.1704 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.03964704
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403558.60817912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38965963
PAW double counting = 61377.92815130 -59755.99075482
entropy T*S EENTRO = 0.00118909
eigenvalues EBANDS = -2253.65962220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01090015 eV
energy without entropy = -415.01208924 energy(sigma->0) = -415.01129651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10481
total energy-change (2. order) :-0.1932230E+00 (-0.7703360E-03)
number of electron 674.0000010 magnetization 2.6789151
augmentation part 200.1343589 magnetization 2.3532941
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.563200 electrons x Angstroem
Tr[quadrupol] -14419.737729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009280 eV
added-field ion interaction -41.729760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15551E+00 rms(broyden)= 0.15551E+00
rms(prec ) = 0.17892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
22.3506 2.4570 2.4570 1.8541 1.8541 1.8288 1.8288 1.4196 1.0922 1.0922
0.5641 0.5641 0.7036 0.7036 0.6061 0.6061 0.6104 0.5239 0.4302 0.1205
0.3516 0.3516 0.3248 0.2946 0.2946 0.2548 0.2501 0.2393 0.2024 0.1982
0.1877 0.1704 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.91326432
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403541.96221327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09214094
PAW double counting = 61381.06358009 -59759.23860507
entropy T*S EENTRO = 0.00053109
eigenvalues EBANDS = -2273.96183013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20412311 eV
energy without entropy = -415.20465420 energy(sigma->0) = -415.20430014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10595
total energy-change (2. order) :-0.8380462E-01 (-0.6261340E-03)
number of electron 674.0000010 magnetization 2.6530640
augmentation part 200.1453285 magnetization 2.3108370
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.523655 electrons x Angstroem
Tr[quadrupol] -14419.242238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008022 eV
added-field ion interaction -37.237287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13509E+00 rms(broyden)= 0.13509E+00
rms(prec ) = 0.15381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
22.5942 2.6593 2.6593 1.8351 1.8351 1.7444 1.7444 1.4978 1.1283 1.1283
0.5641 0.5641 0.6880 0.6880 0.6868 0.6868 0.5820 0.5820 0.4945 0.1205
0.3551 0.3551 0.3248 0.2969 0.2969 0.2699 0.2494 0.2393 0.1982 0.2024
0.2172 0.1877 0.1704 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.40699470
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403523.92713614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90688902
PAW double counting = 61387.49203994 -59765.76423804
entropy T*S EENTRO = 0.00043318
eigenvalues EBANDS = -2296.29191930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28792773 eV
energy without entropy = -415.28836091 energy(sigma->0) = -415.28807213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10835
total energy-change (2. order) :-0.1121594E+00 (-0.5750964E-03)
number of electron 674.0000010 magnetization 2.4772925
augmentation part 200.1574659 magnetization 2.1343666
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.487228 electrons x Angstroem
Tr[quadrupol] -14418.724138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006945 eV
added-field ion interaction -33.193216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11009E+00 rms(broyden)= 0.11009E+00
rms(prec ) = 0.11997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
22.8398 2.7718 2.7718 1.8354 1.8354 1.7873 1.6362 1.6362 1.1354 1.1354
0.7185 0.7185 0.7430 0.7430 0.5642 0.5642 0.5845 0.5845 0.4666 0.1205
0.3929 0.3454 0.3454 0.3051 0.3051 0.2920 0.2589 0.2497 0.2394 0.2024
0.1982 0.1877 0.1704 0.1714 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.45214219
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403505.62629378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69453517
PAW double counting = 61391.98480337 -59770.34324938
entropy T*S EENTRO = 0.00023063
eigenvalues EBANDS = -2318.45126428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40008716 eV
energy without entropy = -415.40031779 energy(sigma->0) = -415.40016404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11019
total energy-change (2. order) :-0.1119349E+00 (-0.5031296E-03)
number of electron 674.0000010 magnetization 2.2590003
augmentation part 200.1704832 magnetization 1.9304086
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.449643 electrons x Angstroem
Tr[quadrupol] -14418.101958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005915 eV
added-field ion interaction -29.291114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85778E-01 rms(broyden)= 0.85777E-01
rms(prec ) = 0.89390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
22.9742 2.8459 2.8459 1.8362 1.8362 2.0047 1.5808 1.5808 1.1701 1.1701
0.7548 0.7548 0.7631 0.7631 0.5642 0.5642 0.5494 0.5494 0.4519 0.4519
0.1205 0.3696 0.3696 0.3378 0.3291 0.2947 0.2947 0.2547 0.2494 0.2394
0.2024 0.1982 0.1877 0.1720 0.1703 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.35527477
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403485.03353062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48403053
PAW double counting = 61391.21843138 -59769.60948952
entropy T*S EENTRO = -0.00031823
eigenvalues EBANDS = -2342.81542930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51202206 eV
energy without entropy = -415.51170383 energy(sigma->0) = -415.51191598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10614
total energy-change (2. order) :-0.7912324E-01 (-0.2521187E-03)
number of electron 674.0000010 magnetization 1.7885041
augmentation part 200.1786356 magnetization 1.4838949
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.421505 electrons x Angstroem
Tr[quadrupol] -14417.603735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005198 eV
added-field ion interaction -26.200523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72537E-01 rms(broyden)= 0.72536E-01
rms(prec ) = 0.75699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
23.0927 3.1800 3.1800 2.2617 1.8633 1.8633 1.5797 1.5797 1.1980 1.1980
0.8408 0.8408 0.8060 0.8060 0.5641 0.5641 0.6361 0.5735 0.5735 0.4806
0.4806 0.1205 0.3560 0.3560 0.3196 0.2997 0.2997 0.2825 0.2395 0.2503
0.2486 0.2024 0.1982 0.1877 0.1704 0.1723 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.44658336
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403469.22892724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34911456
PAW double counting = 61387.56426933 -59765.91881891
entropy T*S EENTRO = -0.00049047
eigenvalues EBANDS = -2361.69188486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59114530 eV
energy without entropy = -415.59065483 energy(sigma->0) = -415.59098181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13292
total energy-change (2. order) :-0.9401812E-01 (-0.1516859E-02)
number of electron 674.0000010 magnetization 1.0958177
augmentation part 200.2021721 magnetization 0.8428459
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.324766 electrons x Angstroem
Tr[quadrupol] -14415.951299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003086 eV
added-field ion interaction -18.249337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55005E-01 rms(broyden)= 0.55003E-01
rms(prec ) = 0.58010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
23.2507 3.6765 3.6765 1.8921 1.8921 2.1169 1.7190 1.6301 1.6301 1.1034
1.1034 0.7481 0.7481 0.7782 0.7782 0.5641 0.5641 0.5967 0.5967 0.5929
0.4973 0.4138 0.1205 0.3534 0.3534 0.3147 0.2981 0.2981 0.2761 0.2394
0.2499 0.2473 0.2024 0.1982 0.1877 0.1704 0.1723 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.39988131
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403421.87851698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10203683
PAW double counting = 61390.58523095 -59768.92476616
entropy T*S EENTRO = -0.00094805
eigenvalues EBANDS = -2416.85709024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68516342 eV
energy without entropy = -415.68421536 energy(sigma->0) = -415.68484740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13333
total energy-change (2. order) :-0.9075395E-01 (-0.1456711E-02)
number of electron 674.0000010 magnetization 0.5852114
augmentation part 200.2269890 magnetization 0.4405029
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.238110 electrons x Angstroem
Tr[quadrupol] -14414.336966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001659 eV
added-field ion interaction -12.669511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59545E-01 rms(broyden)= 0.59542E-01
rms(prec ) = 0.64089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
23.5140 6.2741 2.3904 2.3904 2.2830 1.8942 1.8942 1.5811 1.5811 1.1338
1.1338 0.8359 0.8359 0.7521 0.7521 0.5641 0.5641 0.6481 0.5919 0.5919
0.4793 0.4793 0.1205 0.3559 0.3559 0.3480 0.3077 0.3077 0.2930 0.2750
0.2394 0.2499 0.2468 0.2024 0.1982 0.1877 0.1704 0.1723 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.98113351
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403378.18647737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86591027
PAW double counting = 61407.70374888 -59786.19536619
entropy T*S EENTRO = -0.00216633
eigenvalues EBANDS = -2465.83170907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77591737 eV
energy without entropy = -415.77375105 energy(sigma->0) = -415.77519526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11737
total energy-change (2. order) :-0.8234853E-01 (-0.5360452E-03)
number of electron 674.0000010 magnetization 0.2083712
augmentation part 200.2351206 magnetization 0.1512150
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.210671 electrons x Angstroem
Tr[quadrupol] -14413.622241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001298 eV
added-field ion interaction -9.952408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59197E-01 rms(broyden)= 0.59196E-01
rms(prec ) = 0.66377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
23.8374 7.2811 2.6351 2.6351 2.2061 1.8932 1.8932 1.5686 1.5686 1.0652
1.0652 0.9591 0.9591 0.7572 0.7572 0.5641 0.5641 0.6339 0.5807 0.5807
0.5364 0.5364 0.1205 0.4031 0.3551 0.3551 0.3137 0.3059 0.2974 0.2950
0.2706 0.2394 0.2501 0.2464 0.2024 0.1982 0.1877 0.1704 0.1723 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.69859729
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403359.23156455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74537651
PAW double counting = 61415.78268677 -59794.31048628
entropy T*S EENTRO = -0.00231712
eigenvalues EBANDS = -2487.42956745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85826590 eV
energy without entropy = -415.85594878 energy(sigma->0) = -415.85749353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.6481438E-01 (-0.4671184E-03)
number of electron 674.0000010 magnetization -0.0692852
augmentation part 200.2342696 magnetization -0.0607218
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.208611 electrons x Angstroem
Tr[quadrupol] -14413.355817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001273 eV
added-field ion interaction -9.232644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38069E-01 rms(broyden)= 0.38068E-01
rms(prec ) = 0.40705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
24.1566 7.7010 2.7863 2.7863 2.2152 1.8930 1.8930 1.5893 1.5893 1.1909
1.1909 1.0107 1.0107 0.7556 0.7556 0.5641 0.5641 0.6452 0.6452 0.6053
0.6053 0.4730 0.4730 0.1205 0.3758 0.3560 0.3560 0.3108 0.3071 0.2918
0.2820 0.2603 0.2394 0.2501 0.2461 0.2024 0.1982 0.1877 0.1704 0.1723
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.41838612
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403353.87326699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69939640
PAW double counting = 61415.53243383 -59793.99900344
entropy T*S EENTRO = -0.00192798
eigenvalues EBANDS = -2493.58810715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92308028 eV
energy without entropy = -415.92115230 energy(sigma->0) = -415.92243762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.4425706E-01 (-0.3760933E-03)
number of electron 674.0000010 magnetization -0.2711029
augmentation part 200.2275490 magnetization -0.2111735
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.221407 electrons x Angstroem
Tr[quadrupol] -14413.417309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001434 eV
added-field ion interaction -9.138379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27561E-01 rms(broyden)= 0.27560E-01
rms(prec ) = 0.29510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
24.3075 8.1799 2.8504 2.8504 2.2594 1.8932 1.8932 1.6128 1.6128 1.4100
1.4100 1.0200 1.0200 0.7438 0.7438 0.5641 0.5641 0.6866 0.6866 0.5903
0.5903 0.5014 0.5014 0.4395 0.1205 0.3577 0.3577 0.3376 0.3142 0.2999
0.2972 0.2767 0.2394 0.2509 0.2498 0.2455 0.2024 0.1982 0.1877 0.1704
0.1723 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.51249057
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403356.87156181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69183112
PAW double counting = 61412.89406797 -59791.30397973
entropy T*S EENTRO = -0.00170457
eigenvalues EBANDS = -2490.77748982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96733735 eV
energy without entropy = -415.96563277 energy(sigma->0) = -415.96676916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11382
total energy-change (2. order) :-0.3735423E-01 (-0.2877791E-03)
number of electron 674.0000010 magnetization -0.2502154
augmentation part 200.2185206 magnetization -0.1537104
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.236282 electrons x Angstroem
Tr[quadrupol] -14413.489836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001633 eV
added-field ion interaction -9.047336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22965E-01 rms(broyden)= 0.22964E-01
rms(prec ) = 0.24283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
24.3921 9.0295 2.9816 2.9816 1.8942 1.8942 2.1642 2.1642 1.5989 1.5989
1.2649 1.0499 1.0499 0.7496 0.7496 0.7763 0.7763 0.5641 0.5641 0.6109
0.5859 0.5859 0.4907 0.4907 0.1205 0.3838 0.3565 0.3565 0.3197 0.3103
0.2981 0.2981 0.2752 0.1982 0.2024 0.2394 0.2499 0.2482 0.2441 0.1877
0.1704 0.1723 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.60333395
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403360.54003653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68559396
PAW double counting = 61412.07859562 -59790.46136125
entropy T*S EENTRO = -0.00171981
eigenvalues EBANDS = -2487.25810645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00469158 eV
energy without entropy = -416.00297177 energy(sigma->0) = -416.00411831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11416
total energy-change (2. order) :-0.4574632E-01 (-0.1929701E-03)
number of electron 674.0000010 magnetization -0.2375451
augmentation part 200.2098491 magnetization -0.1523834
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.250047 electrons x Angstroem
Tr[quadrupol] -14413.518714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001829 eV
added-field ion interaction -8.828374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17521E-01 rms(broyden)= 0.17521E-01
rms(prec ) = 0.18325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
24.5245 9.5641 3.2103 3.2103 2.2488 2.2488 1.8950 1.8950 1.5921 1.5921
1.2464 1.0615 1.0615 0.8475 0.8475 0.7549 0.7549 0.5641 0.5641 0.5970
0.5970 0.6096 0.4866 0.4866 0.4913 0.1205 0.3801 0.3556 0.3556 0.3122
0.3122 0.2975 0.2975 0.2745 0.2394 0.2500 0.2474 0.2437 0.2024 0.1982
0.1877 0.1704 0.1723 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.82210048
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403363.02513133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66247707
PAW double counting = 61410.26148274 -59788.61079428
entropy T*S EENTRO = -0.00181843
eigenvalues EBANDS = -2485.04776307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05043790 eV
energy without entropy = -416.04861947 energy(sigma->0) = -416.04983176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10985
total energy-change (2. order) :-0.3348468E-01 (-0.8608988E-04)
number of electron 674.0000010 magnetization -0.1938354
augmentation part 200.2065479 magnetization -0.1180433
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.261208 electrons x Angstroem
Tr[quadrupol] -14413.584978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001996 eV
added-field ion interaction -8.443090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14220E-01 rms(broyden)= 0.14220E-01
rms(prec ) = 0.14933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
24.4415 10.1459 1.8564 1.8564 2.6882 2.2840 2.2840 1.9263 1.5454 1.5454
1.0325 0.7625 0.7625 0.7643 0.7643 0.5753 0.5753 0.6113 0.5224 0.5224
0.5209 0.4033 0.1302 0.3563 0.3563 0.3417 0.1675 0.1700 0.1723 0.1876
0.2026 0.1984 0.3106 0.2952 0.2952 0.2740 0.2393 0.2497 0.2476 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.20721779
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403364.90168518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63999427
PAW double counting = 61407.63560588 -59785.96641114
entropy T*S EENTRO = -0.00180884
eigenvalues EBANDS = -2483.58584428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08392258 eV
energy without entropy = -416.08211374 energy(sigma->0) = -416.08331963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11313
total energy-change (2. order) :-0.3785288E-01 (-0.7017725E-04)
number of electron 674.0000010 magnetization -0.1075136
augmentation part 200.2044955 magnetization -0.0486852
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.276319 electrons x Angstroem
Tr[quadrupol] -14413.728020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002234 eV
added-field ion interaction -8.107103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11268E-01 rms(broyden)= 0.11267E-01
rms(prec ) = 0.11914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
24.2670 10.8255 2.7515 1.8609 1.8609 2.3225 2.3225 2.1181 1.5608 1.5608
1.1232 0.8583 0.8583 0.7430 0.7430 0.5676 0.5676 0.6176 0.6176 0.5069
0.5069 0.4996 0.1290 0.3849 0.3529 0.3529 0.1675 0.1700 0.1723 0.1876
0.1984 0.2027 0.3227 0.3027 0.2964 0.2851 0.2736 0.2393 0.2497 0.2474
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.54296702
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403368.37695567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61529151
PAW double counting = 61405.54934972 -59783.87876447
entropy T*S EENTRO = -0.00183090
eigenvalues EBANDS = -2480.46084160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12177545 eV
energy without entropy = -416.11994455 energy(sigma->0) = -416.12116515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11133
total energy-change (2. order) :-0.3224139E-01 (-0.4052904E-04)
number of electron 674.0000010 magnetization -0.0239036
augmentation part 200.2033774 magnetization 0.0111492
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.283819 electrons x Angstroem
Tr[quadrupol] -14413.264585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002357 eV
added-field ion interaction -17.642015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79859E-02 rms(broyden)= 0.79854E-02
rms(prec ) = 0.97325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5712
24.1681 11.3377 2.8612 2.4080 2.3203 2.3203 1.8678 1.8678 1.5658 1.5658
1.2836 0.9703 0.7365 0.7365 0.7678 0.7678 0.5683 0.5683 0.6181 0.5202
0.5202 0.5176 0.1296 0.4076 0.3519 0.3519 0.3581 0.1675 0.1700 0.1723
0.1876 0.1985 0.2027 0.3108 0.3047 0.2946 0.2765 0.2674 0.2392 0.2496
0.2472 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.00793204
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403369.50648234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58826400
PAW double counting = 61405.24188069 -59783.57718897
entropy T*S EENTRO = -0.00195365
eigenvalues EBANDS = -2469.79547754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15401685 eV
energy without entropy = -416.15206320 energy(sigma->0) = -416.15336563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10751
total energy-change (2. order) :-0.1692322E-01 (-0.2041145E-04)
number of electron 674.0000010 magnetization -0.0022814
augmentation part 200.2025473 magnetization 0.0104600
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.291117 electrons x Angstroem
Tr[quadrupol] -14413.112726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002479 eV
added-field ion interaction -21.569993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60681E-02 rms(broyden)= 0.60677E-02
rms(prec ) = 0.83108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
24.1571 11.6699 3.0315 2.6250 2.3737 2.3737 1.8695 1.8695 1.5713 1.5713
1.5595 1.0303 0.8029 0.8029 0.7578 0.7578 0.5678 0.5678 0.5878 0.5878
0.5251 0.5040 0.5040 0.1295 0.3843 0.3523 0.3523 0.3374 0.1675 0.1700
0.1723 0.1876 0.1984 0.2027 0.3079 0.2970 0.2970 0.2746 0.2560 0.2392
0.2494 0.2473 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.07983082
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403370.79114901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57628695
PAW double counting = 61405.34574131 -59783.68836754
entropy T*S EENTRO = -0.00201870
eigenvalues EBANDS = -2464.58027282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17094006 eV
energy without entropy = -416.16892136 energy(sigma->0) = -416.17026716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9195
total energy-change (2. order) :-0.5978012E-02 (-0.8656892E-05)
number of electron 674.0000010 magnetization -0.0180758
augmentation part 200.2023026 magnetization -0.0140475
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.297774 electrons x Angstroem
Tr[quadrupol] -14413.169038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002594 eV
added-field ion interaction -22.063231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39723E-02 rms(broyden)= 0.39719E-02
rms(prec ) = 0.47882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
24.1366 11.9017 3.3799 2.6741 2.4614 2.4614 1.8676 1.8676 1.7221 1.5632
1.5632 1.0371 0.8922 0.8922 0.7583 0.7583 0.5722 0.5722 0.6207 0.6207
0.5505 0.5016 0.5016 0.1236 0.4040 0.3771 0.3481 0.3481 0.1675 0.1700
0.1723 0.1877 0.1984 0.2026 0.3245 0.3089 0.2937 0.2937 0.2746 0.2393
0.2431 0.2469 0.2495 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.58647851
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403372.47640628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57412064
PAW double counting = 61404.97805056 -59783.32721523
entropy T*S EENTRO = -0.00203491
eigenvalues EBANDS = -2462.39892028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17691808 eV
energy without entropy = -416.17488316 energy(sigma->0) = -416.17623977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8239
total energy-change (2. order) :-0.1941960E-02 (-0.4401675E-05)
number of electron 674.0000010 magnetization -0.0093061
augmentation part 200.2025925 magnetization -0.0043911
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.304152 electrons x Angstroem
Tr[quadrupol] -14413.232992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002706 eV
added-field ion interaction -22.535854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33097E-02 rms(broyden)= 0.33094E-02
rms(prec ) = 0.35499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
15.7862 10.0160 3.4812 2.2070 2.2070 1.5489 1.5489 1.9801 1.6720 1.6720
1.0473 0.8417 0.8417 0.6950 0.5344 0.5344 0.5969 0.5969 0.5976 0.5114
0.4036 0.4036 0.3696 0.3573 0.1675 0.1791 0.2000 0.1959 0.1723 0.1721
0.3135 0.3135 0.2915 0.2915 0.2743 0.2341 0.2511 0.2438 0.2464 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.11374360
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403374.16339122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57526949
PAW double counting = 61404.03037254 -59782.38143057
entropy T*S EENTRO = -0.00201686
eigenvalues EBANDS = -2460.24041594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17886004 eV
energy without entropy = -416.17684317 energy(sigma->0) = -416.17818775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7102
total energy-change (2. order) : 0.1746214E-02 (-0.2176540E-05)
number of electron 674.0000010 magnetization -0.0189284
augmentation part 200.2031332 magnetization -0.0131261
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.304961 electrons x Angstroem
Tr[quadrupol] -14413.258376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002721 eV
added-field ion interaction -22.595775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23409E-02 rms(broyden)= 0.23406E-02
rms(prec ) = 0.27314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
16.2115 10.6398 3.9294 2.3500 1.9317 1.9317 1.8389 1.8389 1.5174 1.5174
1.3386 0.8278 0.8278 0.6892 0.6835 0.6835 0.5589 0.5589 0.5659 0.5659
0.4802 0.3829 0.3829 0.3628 0.1675 0.1810 0.1720 0.1720 0.1982 0.1996
0.3406 0.3135 0.3028 0.2930 0.2843 0.2742 0.2332 0.2491 0.2491 0.2441
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.05380742
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403374.77598807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58025811
PAW double counting = 61404.01870915 -59782.36803273
entropy T*S EENTRO = -0.00197881
eigenvalues EBANDS = -2459.57289781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17711382 eV
energy without entropy = -416.17513501 energy(sigma->0) = -416.17645422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7524
total energy-change (2. order) :-0.1939183E-02 (-0.3030039E-05)
number of electron 674.0000010 magnetization -0.0302520
augmentation part 200.2031579 magnetization -0.0234041
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.308569 electrons x Angstroem
Tr[quadrupol] -14413.326315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002786 eV
added-field ion interaction -21.942479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23236E-02 rms(broyden)= 0.23233E-02
rms(prec ) = 0.28613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
16.2284 10.8004 4.1557 1.5686 1.5686 2.3316 2.0781 2.0781 1.9140 1.6344
1.6344 0.8186 0.8186 0.8639 0.7272 0.6740 0.5841 0.5841 0.5485 0.5485
0.5073 0.3887 0.3887 0.3647 0.3412 0.1674 0.1739 0.1739 0.1722 0.1934
0.2009 0.3126 0.3120 0.2984 0.2930 0.2324 0.2773 0.2743 0.2490 0.2486
0.2441 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.70703881
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403375.42554351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57842362
PAW double counting = 61403.20987618 -59781.55586893
entropy T*S EENTRO = -0.00198270
eigenvalues EBANDS = -2459.58000538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17905301 eV
energy without entropy = -416.17707031 energy(sigma->0) = -416.17839211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6917
total energy-change (2. order) :-0.8257553E-03 (-0.1390911E-05)
number of electron 674.0000010 magnetization -0.0135498
augmentation part 200.2030513 magnetization -0.0045472
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.310855 electrons x Angstroem
Tr[quadrupol] -14413.353514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002827 eV
added-field ion interaction -22.104997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17701E-02 rms(broyden)= 0.17697E-02
rms(prec ) = 0.18764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
16.2120 11.5056 4.2599 2.5147 1.8463 1.8463 2.2372 1.9895 1.9895 1.5076
1.5076 0.9760 0.8218 0.8218 0.6936 0.6936 0.6867 0.5997 0.5997 0.5539
0.5539 0.4816 0.3856 0.3856 0.3664 0.3430 0.1582 0.1677 0.1696 0.1722
0.2001 0.1895 0.3127 0.3127 0.2953 0.2932 0.2324 0.2768 0.2739 0.2500
0.2474 0.2436 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54447974
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403376.09058721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57864270
PAW double counting = 61403.11102203 -59781.45645047
entropy T*S EENTRO = -0.00198337
eigenvalues EBANDS = -2458.75401111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17987876 eV
energy without entropy = -416.17789539 energy(sigma->0) = -416.17921764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6725
total energy-change (2. order) :-0.5123490E-03 (-0.9984911E-06)
number of electron 674.0000010 magnetization -0.0031768
augmentation part 200.2027762 magnetization 0.0019440
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.312641 electrons x Angstroem
Tr[quadrupol] -14413.323722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002860 eV
added-field ion interaction -23.164798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10166E-02 rms(broyden)= 0.10160E-02
rms(prec ) = 0.11191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
16.2546 11.8779 4.4494 2.5771 2.2759 1.9462 1.9462 1.9650 1.9650 1.4740
1.4740 1.1139 0.7996 0.7996 0.7795 0.7795 0.6952 0.5996 0.5996 0.5468
0.5468 0.5134 0.4087 0.1611 0.1677 0.1691 0.1722 0.1899 0.2004 0.3693
0.3592 0.3533 0.3533 0.3184 0.3143 0.2950 0.2932 0.2324 0.2739 0.2781
0.2504 0.2473 0.2436 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.48464640
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403376.60650312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57940957
PAW double counting = 61403.27681871 -59781.62117694
entropy T*S EENTRO = -0.00198920
eigenvalues EBANDS = -2457.18060546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18039111 eV
energy without entropy = -416.17840191 energy(sigma->0) = -416.17972804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6379
total energy-change (2. order) :-0.3623331E-03 (-0.7237869E-06)
number of electron 674.0000010 magnetization -0.0030408
augmentation part 200.2027105 magnetization -0.0007194
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.314112 electrons x Angstroem
Tr[quadrupol] -14413.288776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002887 eV
added-field ion interaction -24.211028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59232E-03 rms(broyden)= 0.59141E-03
rms(prec ) = 0.72704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
12.1232 12.1232 4.8161 2.3630 2.3630 2.3075 1.5097 1.5097 1.4072 1.4072
0.9158 0.9158 0.9262 0.9262 0.7236 0.5678 0.5678 0.5988 0.5232 0.5232
0.3981 0.3680 0.3680 0.1691 0.1691 0.1674 0.1721 0.1905 0.3492 0.3255
0.2343 0.2450 0.2450 0.2483 0.3092 0.2710 0.2758 0.2758 0.3003 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.43838920
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403376.99627059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57995762
PAW double counting = 61403.30283069 -59781.64648841
entropy T*S EENTRO = -0.00199284
eigenvalues EBANDS = -2455.74618804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18075344 eV
energy without entropy = -416.17876061 energy(sigma->0) = -416.18008916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4340
total energy-change (2. order) :-0.1304981E-03 (-0.1862356E-06)
number of electron 674.0000010 magnetization -0.0066468
augmentation part 200.2027522 magnetization -0.0048722
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.314796 electrons x Angstroem
Tr[quadrupol] -14413.298323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002899 eV
added-field ion interaction -24.263716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42040E-03 rms(broyden)= 0.41913E-03
rms(prec ) = 0.47495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3603
12.1236 12.1236 5.0301 2.3855 2.3855 2.3074 1.5010 1.5010 1.5771 1.5771
0.9183 0.9183 0.9662 0.9662 0.7320 0.7320 0.5641 0.5641 0.5640 0.5640
0.4283 0.3905 0.3905 0.1612 0.1669 0.1680 0.1722 0.1894 0.3598 0.3474
0.2262 0.3167 0.3087 0.3001 0.2943 0.2784 0.2631 0.2715 0.2441 0.2441
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.38568835
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403377.24485687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58017281
PAW double counting = 61403.24219434 -59781.58571832
entropy T*S EENTRO = -0.00199408
eigenvalues EBANDS = -2455.44537910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18088394 eV
energy without entropy = -416.17888986 energy(sigma->0) = -416.18021925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5954
total energy-change (2. order) :-0.1607838E-03 (-0.2738571E-06)
number of electron 674.0000010 magnetization -0.0078429
augmentation part 200.2028802 magnetization -0.0056695
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.313148 electrons x Angstroem
Tr[quadrupol] -14414.066197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002869 eV
added-field ion interaction -9.187639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19892E-02 rms(broyden)= 0.19889E-02
rms(prec ) = 0.28919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
12.1829 12.1829 5.0271 2.3063 2.3063 2.2954 1.5147 1.5147 1.7222 1.7222
0.9262 0.9262 1.0407 1.0407 0.9129 0.7209 0.0470 0.5555 0.5555 0.5949
0.5949 0.5240 0.3907 0.3907 0.3851 0.1674 0.1702 0.1722 0.1882 0.3469
0.2255 0.3204 0.3204 0.3140 0.2944 0.2944 0.2764 0.2703 0.2520 0.2423
0.2482 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.46179581
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403377.45764470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58025035
PAW double counting = 61403.28437560 -59781.62817689
entropy T*S EENTRO = -0.00199120
eigenvalues EBANDS = -2470.30866261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18104472 eV
energy without entropy = -416.17905353 energy(sigma->0) = -416.18038099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.2344319E-04 (-0.4206582E-07)
number of electron 674.0000010 magnetization -0.0078052
augmentation part 200.2029086 magnetization -0.0054225
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.312345 electrons x Angstroem
Tr[quadrupol] -14414.444219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002854 eV
added-field ion interaction -1.708723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19384E-02 rms(broyden)= 0.19382E-02
rms(prec ) = 0.28399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
12.2229 12.2229 5.0242 2.3334 2.3334 2.2333 1.5620 1.5620 1.7918 1.7918
1.2034 0.9380 0.9380 0.9284 0.9284 0.7270 0.0358 0.6046 0.6046 0.5389
0.5389 0.5255 0.4374 0.3645 0.3645 0.3943 0.3820 0.1674 0.1701 0.1722
0.1879 0.3511 0.2265 0.3190 0.3065 0.2946 0.2946 0.2765 0.2703 0.2554
0.2421 0.2482 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94072599
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403377.44263383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58008329
PAW double counting = 61403.31063659 -59781.65477188
entropy T*S EENTRO = -0.00199081
eigenvalues EBANDS = -2477.80212644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18106817 eV
energy without entropy = -416.17907736 energy(sigma->0) = -416.18040456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2809
total energy-change (2. order) :-0.1104818E-05 (-0.1640189E-07)
number of electron 674.0000010 magnetization -0.0078052
augmentation part 200.2029086 magnetization -0.0054225
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.311884 electrons x Angstroem
Tr[quadrupol] -14414.634103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002846 eV
added-field ion interaction 2.015981 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.66543847
Ewald energy TEWEN = 353408.93837561
-Hartree energ DENC = -403377.44166009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58008027
PAW double counting = 61403.31096441 -59781.65510644
entropy T*S EENTRO = -0.00199017
eigenvalues EBANDS = -2481.52780466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18106927 eV
energy without entropy = -416.17907910 energy(sigma->0) = -416.18040588
--------------------------------------------------------------------------------------------------------
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 -73.7737 2 -73.7636 3 -73.7673 4 -73.7743 5 -73.7739
6 -73.7754 7 -73.7721 8 -73.7781 9 -73.7811 10 -73.7628
11 -73.7732 12 -73.7613 13 -73.7771 14 -73.7703 15 -73.7780
16 -73.7685 17 -74.2858 18 -74.2980 19 -74.2833 20 -74.2865
21 -74.2830 22 -74.2964 23 -74.2857 24 -74.3040 25 -74.2896
26 -74.2849 27 -74.2903 28 -74.2850 29 -74.2958 30 -74.2918
31 -74.2915 32 -74.2982 33 -74.3113 34 -74.2858 35 -74.3112
36 -74.2919 37 -74.2810 38 -74.2757 39 -74.2852 40 -74.2872
41 -74.2882 42 -74.2852 43 -74.2908 44 -74.2865 45 -74.2770
46 -74.2862 47 -74.3101 48 -74.2769 49 -73.7923 50 -73.7510
51 -73.7999 52 -73.7664 53 -73.8235 54 -73.7458 55 -73.7858
56 -73.7739 57 -73.7692 58 -73.7691 59 -73.7684 60 -73.7642
61 -73.7823 62 -73.7988 63 -73.7577 64 -73.7748 65 -39.0708
66 -40.8301 67 -39.8079 68 -40.2163 69 -76.3748 70 -76.2668
71 -76.9239 72 -76.8616 73 -95.1710
E-fermi : -0.1214 XC(G=0): -5.1415 alpha+bet : -5.3808
Fermi energy: -0.1214071307
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3797 1.00000
2 -21.2793 1.00000
3 -20.9317 1.00000
4 -20.6208 1.00000
5 -11.1844 1.00000
6 -9.9000 1.00000
7 -9.7138 1.00000
8 -8.7549 1.00000
9 -8.3573 1.00000
10 -7.8847 1.00000
11 -7.8823 1.00000
12 -7.8798 1.00000
13 -7.8786 1.00000
14 -7.8761 1.00000
15 -7.8723 1.00000
16 -7.2814 1.00000
17 -7.2091 1.00000
18 -7.1836 1.00000
19 -6.9520 1.00000
20 -6.9502 1.00000
21 -6.9472 1.00000
22 -6.8718 1.00000
23 -6.8097 1.00000
24 -6.8076 1.00000
25 -6.8067 1.00000
26 -6.8008 1.00000
27 -6.7946 1.00000
28 -6.7865 1.00000
29 -6.7861 1.00000
30 -6.7849 1.00000
31 -6.7833 1.00000
32 -6.4073 1.00000
33 -6.3473 1.00000
34 -6.3447 1.00000
35 -6.3400 1.00000
36 -6.0631 1.00000
37 -6.0499 1.00000
38 -6.0473 1.00000
39 -6.0443 1.00000
40 -6.0399 1.00000
41 -6.0387 1.00000
42 -6.0362 1.00000
43 -6.0357 1.00000
44 -6.0332 1.00000
45 -6.0325 1.00000
46 -6.0294 1.00000
47 -6.0280 1.00000
48 -6.0268 1.00000
49 -6.0227 1.00000
50 -6.0224 1.00000
51 -5.9446 1.00000
52 -5.9407 1.00000
53 -5.9357 1.00000
54 -5.8821 1.00000
55 -5.8772 1.00000
56 -5.8757 1.00000
57 -5.8735 1.00000
58 -5.8723 1.00000
59 -5.8685 1.00000
60 -5.7142 1.00000
61 -5.6995 1.00000
62 -5.6822 1.00000
63 -5.6805 1.00000
64 -5.6787 1.00000
65 -5.6722 1.00000
66 -5.5612 1.00000
67 -5.5604 1.00000
68 -5.5538 1.00000
69 -5.5520 1.00000
70 -5.5504 1.00000
71 -5.5481 1.00000
72 -5.4158 1.00000
73 -5.2325 1.00000
74 -5.2087 1.00000
75 -5.2067 1.00000
76 -5.2044 1.00000
77 -5.2028 1.00000
78 -5.1961 1.00000
79 -5.1415 1.00000
80 -5.1111 1.00000
81 -5.0987 1.00000
82 -5.0668 1.00000
83 -5.0551 1.00000
84 -5.0475 1.00000
85 -5.0408 1.00000
86 -5.0392 1.00000
87 -5.0377 1.00000
88 -5.0154 1.00000
89 -5.0055 1.00000
90 -5.0026 1.00000
91 -4.9995 1.00000
92 -4.9987 1.00000
93 -4.9972 1.00000
94 -4.9507 1.00000
95 -4.6120 1.00000
96 -4.6049 1.00000
97 -4.5937 1.00000
98 -4.5896 1.00000
99 -4.5861 1.00000
100 -4.5812 1.00000
101 -4.5473 1.00000
102 -4.5412 1.00000
103 -4.5387 1.00000
104 -4.5340 1.00000
105 -4.5324 1.00000
106 -4.5309 1.00000
107 -4.5297 1.00000
108 -4.5281 1.00000
109 -4.5269 1.00000
110 -4.5250 1.00000
111 -4.5189 1.00000
112 -4.4976 1.00000
113 -4.4099 1.00000
114 -4.4009 1.00000
115 -4.3983 1.00000
116 -4.3975 1.00000
117 -4.3953 1.00000
118 -4.3933 1.00000
119 -4.1870 1.00000
120 -4.1392 1.00000
121 -4.1148 1.00000
122 -4.1136 1.00000
123 -4.1075 1.00000
124 -4.0997 1.00000
125 -4.0954 1.00000
126 -4.0923 1.00000
127 -4.0899 1.00000
128 -4.0257 1.00000
129 -4.0242 1.00000
130 -4.0183 1.00000
131 -3.9861 1.00000
132 -3.9704 1.00000
133 -3.9621 1.00000
134 -3.9555 1.00000
135 -3.9507 1.00000
136 -3.9452 1.00000
137 -3.9397 1.00000
138 -3.9373 1.00000
139 -3.8282 1.00000
140 -3.8077 1.00000
141 -3.8056 1.00000
142 -3.8047 1.00000
143 -3.8002 1.00000
144 -3.7918 1.00000
145 -3.7891 1.00000
146 -3.7855 1.00000
147 -3.7851 1.00000
148 -3.7173 1.00000
149 -3.6741 1.00000
150 -3.6724 1.00000
151 -3.6324 1.00000
152 -3.5756 1.00000
153 -3.5739 1.00000
154 -3.5689 1.00000
155 -3.5641 1.00000
156 -3.5636 1.00000
157 -3.5436 1.00000
158 -3.4810 1.00000
159 -3.4766 1.00000
160 -3.4708 1.00000
161 -3.3331 1.00000
162 -3.3187 1.00000
163 -3.3166 1.00000
164 -3.3133 1.00000
165 -3.3105 1.00000
166 -3.3078 1.00000
167 -3.2617 1.00000
168 -3.2129 1.00000
169 -3.2128 1.00000
170 -3.2057 1.00000
171 -3.2021 1.00000
172 -3.1975 1.00000
173 -3.1957 1.00000
174 -3.1828 1.00000
175 -3.1561 1.00000
176 -3.1491 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71076
E6 (eV) : -19.9406
E8 (eV) : -17.7701
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388969.76478388280.10505************ -473.70387 -160.86647 40.26374
Hartree399269.08893398720.38746************ -301.94689 -150.81605 56.78340
E(xc) -2990.79339 -2991.19162 -3009.75121 -0.70296 -0.12760 -0.01964
Local ************************806273.11522 752.95886 303.56091 -105.46568
n-local 305.96701 304.68842 241.07826 -0.56663 1.75395 0.04860
augment 3336.09271 3336.31045 3451.36843 0.91625 -0.25174 0.08220
Kinetic 9858.89632 9851.38229 10176.15747 25.41600 3.14151 7.62148
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68403 -39.61498 -26.71238 0.02205 0.01788 -0.01601
-------------------------------------------------------------------------------------
Total -68.59871 -66.53337 5.34391 2.39282 -3.58760 -0.70190
in kB -35.53805 -34.46808 2.76845 1.23962 -1.85858 -0.36363
external pressure = -22.41 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00190 6.36630 0.01984 0.002931 -0.002634 -0.005375
9.61864 8.76668 0.01564 0.000973 -0.001897 0.004848
8.23256 6.36699 0.01941 -0.001163 -0.002089 -0.016017
6.84452 8.76728 0.02596 0.000377 -0.002007 -0.008079
12.38693 3.96475 0.02098 0.005563 -0.001392 -0.005084
11.00387 1.56244 0.03028 0.000956 -0.001708 0.001232
9.61805 3.96458 0.02253 -0.000291 -0.002798 -0.012642
2.68900 1.56530 0.02148 -0.000773 0.000790 0.003415
15.15981 8.76653 0.03053 0.004258 -0.002328 -0.002974
13.77181 6.36767 0.01650 0.003541 -0.001893 -0.003290
12.38719 8.76597 0.02234 0.003229 -0.001941 0.003752
5.45877 6.36672 0.01605 0.002337 -0.002670 -0.007234
8.23092 1.56230 0.02646 0.001459 0.001331 -0.002716
6.84680 3.96356 0.02012 -0.001307 0.000213 -0.008557
5.45994 1.56327 0.02599 0.001534 -0.001316 -0.005328
4.07331 3.96394 0.01696 0.001501 0.001800 -0.011207
12.38782 7.16144 2.31765 0.003451 -0.002930 -0.006192
11.00396 4.75796 2.31725 0.002651 -0.002602 -0.018383
9.61879 7.16442 2.31389 0.001658 -0.005333 -0.010999
13.77392 4.76051 2.30786 0.002542 -0.001720 -0.002761
11.00379 9.56081 2.32322 0.002343 0.002010 -0.004446
4.07816 2.36204 2.32061 -0.001856 0.003209 -0.013357
8.23525 9.56595 2.31459 -0.005377 -0.002804 -0.006617
12.39368 2.35811 2.32211 -0.004434 0.009543 0.004153
8.23259 4.76037 2.31107 -0.004501 -0.002174 -0.011180
6.84376 7.16161 2.31248 0.002372 -0.002458 -0.005772
5.45903 4.75904 2.30691 0.003142 0.002877 -0.011895
15.16009 7.15937 2.31612 0.000890 0.001146 -0.005646
9.61932 2.35572 2.32103 -0.003738 0.007971 -0.001374
13.77324 9.56084 2.32624 0.004597 -0.001088 -0.003911
6.84589 2.35915 2.32186 0.004925 0.005302 -0.009144
16.54733 9.55576 2.33379 0.000891 0.002331 -0.007243
5.46154 3.15333 4.57445 0.007376 0.001570 -0.006184
4.06925 5.55323 4.55328 -0.000229 0.004602 0.006066
2.68514 3.15297 4.57502 -0.001965 0.002601 0.000826
12.38436 5.55119 4.56896 0.003769 0.001026 -0.010229
6.84607 0.75637 4.58676 0.004031 0.003710 -0.003999
11.00237 7.95749 4.58082 0.002282 0.004243 -0.011859
4.07345 0.75920 4.58232 -0.000104 -0.002676 -0.005774
13.77408 7.96229 4.57650 0.000817 0.000928 -0.003517
9.62297 5.55371 4.56426 -0.001400 -0.005728 -0.013345
8.24109 3.15138 4.56986 -0.018592 0.005358 -0.008540
6.84666 5.55645 4.55374 -0.005856 -0.010964 -0.012700
11.00664 3.14578 4.57812 -0.002609 0.009124 -0.008431
8.23119 7.97282 4.56085 0.000962 0.009699 -0.023095
1.30106 0.75567 4.58646 -0.001109 0.001722 -0.010369
5.45955 7.95289 4.58811 0.002018 0.001919 -0.014611
9.61909 0.75267 4.59019 -0.004526 0.005411 -0.005916
6.84752 3.93994 6.84064 -0.042710 -0.009876 -0.100546
5.45530 1.54370 6.88603 0.008759 0.009320 -0.016438
4.05226 3.94298 6.84439 0.016601 -0.010546 -0.028448
8.23159 1.54816 6.88824 -0.000318 0.001246 -0.027380
5.45617 6.35172 6.84377 0.000255 0.015457 -0.043315
15.15443 8.75448 6.89195 0.000416 0.001830 -0.012991
13.75498 6.36011 6.84204 -0.000129 -0.000690 -0.002605
12.38509 8.75534 6.88679 0.000188 0.011199 -0.014300
2.68016 1.54597 6.88602 0.006263 0.004823 -0.019875
12.37944 3.95023 6.87790 -0.002322 0.004744 -0.015971
10.99971 1.54870 6.89279 -0.003104 0.005707 -0.024047
9.62612 3.94722 6.86917 0.053589 -0.008433 -0.148533
9.61736 8.75876 6.88097 -0.005641 -0.009932 -0.017818
8.24593 6.37535 6.81763 0.022507 0.138550 -0.284380
6.84689 8.75830 6.88517 -0.000718 -0.010046 -0.017281
11.00296 6.35552 6.87823 -0.023001 -0.012430 -0.026980
8.23241 3.88911 9.49646 -0.738686 2.566364 -0.876326
8.15079 5.41881 8.73973 1.891296 2.096209 -2.680210
5.53927 4.86840 9.56134 0.750076 -0.280233 0.345339
4.71359 6.16111 9.54319 -0.102476 0.606925 0.270290
7.77975 4.87986 9.38592 -1.262563 -3.739492 2.433397
4.71063 5.24641 9.24327 -0.668510 -0.171519 -0.410020
8.61325 3.34471 10.87227 -1.005968 -0.556887 1.446260
6.34161 4.59138 11.45566 1.328368 -1.155400 0.438326
7.79660 4.35730 11.61067 -0.241721 0.477824 0.155555
-----------------------------------------------------------------------------------
total drift: -0.000432 0.000086 0.009951
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.8918326077 eV
energy without entropy= -453.8898424400 energy(sigma->0) = -453.89116922
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 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 0.275 7.194 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.198 7.834
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.838
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.839
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 0.366 0.274 7.193 7.832
48 0.365 0.273 7.198 7.836
49 0.369 0.215 7.217 7.800
50 0.375 0.213 7.205 7.793
51 0.366 0.212 7.210 7.788
52 0.375 0.214 7.203 7.793
53 0.365 0.216 7.209 7.790
54 0.374 0.213 7.205 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.212 7.804
61 0.376 0.216 7.201 7.793
62 0.384 0.225 7.223 7.833
63 0.375 0.214 7.204 7.792
64 0.375 0.215 7.202 7.793
65 1.029 0.627 0.316 1.972
66 1.264 0.808 0.411 2.484
67 1.180 0.672 0.367 2.219
68 1.195 0.651 0.364 2.210
69 0.149 0.643 0.000 0.792
70 0.147 0.642 0.000 0.789
71 0.155 0.623 0.000 0.778
72 0.156 0.619 0.000 0.775
73 0.528 0.676 0.098 1.303
--------------------------------------------------
tot 29.49 21.57 462.42 513.49
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): 5732.276
User time (sec): 4439.264
System time (sec): 1293.013
Elapsed time (sec): 5737.828
Maximum memory used (kb): 214888.
Average memory used (kb): N/A
Minor page faults: 524748
Major page faults: 6
Voluntary context switches: 3112