./iterations/neb1_max2_image03_iter15_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 19:50:03
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 29 2.80 31 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- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 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 55 2.79 51 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 2.78 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 2.16 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 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.540 0.405 0.327- 69 1.11 71 1.53 66 1.70
66 0.453 0.564 0.301- 69 0.90 65 1.70 62 2.16 49 2.74
67 0.246 0.507 0.329- 70 0.96 68 1.53
68 0.104 0.641 0.328- 70 0.96 67 1.53
69 0.448 0.509 0.323- 66 0.90 65 1.11
70 0.152 0.547 0.318- 67 0.96 68 0.96
71 0.601 0.350 0.375- 65 1.53
72 0.334 0.478 0.394-
73 0.477 0.453 0.399-
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)
0.660807480 0.663050230 0.000683160
0.411042090 0.913050670 0.000538300
0.410987640 0.663122820 0.000669500
0.160795690 0.913112450 0.000894160
0.910793620 0.412928520 0.000722930
0.911147220 0.162728080 0.001042510
0.661058700 0.412912070 0.000776570
0.161026010 0.163024860 0.000738880
0.910844970 0.913034780 0.001051250
0.910572990 0.663192570 0.000568310
0.660793570 0.912976230 0.000768720
0.160814950 0.663094360 0.000553270
0.661044590 0.162712970 0.000910750
0.411155490 0.412805390 0.000693100
0.411060290 0.162814650 0.000894900
0.160976000 0.412844160 0.000584840
0.744406610 0.745863990 0.079774710
0.744750500 0.495540800 0.079761180
0.494495570 0.746174010 0.079645820
0.994454710 0.495806560 0.079437150
0.494625130 0.995758930 0.079966180
0.244832410 0.246005260 0.079876870
0.244643840 0.996295790 0.079668720
0.995068990 0.245595820 0.079928160
0.494656860 0.495789770 0.079549490
0.244341760 0.745881410 0.079596820
0.244560790 0.495651510 0.079404020
0.994562510 0.745649070 0.079721880
0.744954900 0.245347970 0.079891140
0.744417020 0.995761560 0.080070540
0.494623570 0.245706100 0.079920220
0.994894850 0.995233380 0.080330210
0.328408730 0.328421700 0.157460450
0.077845260 0.578367730 0.156727110
0.077995540 0.328380280 0.157474270
0.827949760 0.578154810 0.157267380
0.578103710 0.078774600 0.157880130
0.577988940 0.828771300 0.157675600
0.327875010 0.079070760 0.157726970
0.827737910 0.829274350 0.157526300
0.578748750 0.578418420 0.157106760
0.579214860 0.328211830 0.157297040
0.328190840 0.578708450 0.156741850
0.828948600 0.327628620 0.157582720
0.327238600 0.830370510 0.156988750
0.077998490 0.078703960 0.157869670
0.078286590 0.828293950 0.157926740
0.828414470 0.078390000 0.157998360
0.412445650 0.410342970 0.235457700
0.411661480 0.160770580 0.237021150
0.160161420 0.410655380 0.235585540
0.661846790 0.161228000 0.237092160
0.161356130 0.661537780 0.235566990
0.910986070 0.911779340 0.237225090
0.909448000 0.662404940 0.235505890
0.661158540 0.911867860 0.237047740
0.161233710 0.161012790 0.237021420
0.910873130 0.411415450 0.236742090
0.911486060 0.161297330 0.237255010
0.662712600 0.411106870 0.236430850
0.411340140 0.912224480 0.236847940
0.411764200 0.664002280 0.234667350
0.161478330 0.912177570 0.236992570
0.661465270 0.661926110 0.236754670
0.540415330 0.404510440 0.326886360
0.452814980 0.563685240 0.301190520
0.245637000 0.507153330 0.329043300
0.104450480 0.641317920 0.328432120
0.447605090 0.509081620 0.322888910
0.152034840 0.546630840 0.318270900
0.601030320 0.349750600 0.374527480
0.333734380 0.478038970 0.394356010
0.476866810 0.452992700 0.399087270
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)
0.66080748 0.66305023 0.00068316
0.41104209 0.91305067 0.00053830
0.41098764 0.66312282 0.00066950
0.16079569 0.91311245 0.00089416
0.91079362 0.41292852 0.00072293
0.91114722 0.16272808 0.00104251
0.66105870 0.41291207 0.00077657
0.16102601 0.16302486 0.00073888
0.91084497 0.91303478 0.00105125
0.91057299 0.66319257 0.00056831
0.66079357 0.91297623 0.00076872
0.16081495 0.66309436 0.00055327
0.66104459 0.16271297 0.00091075
0.41115549 0.41280539 0.00069310
0.41106029 0.16281465 0.00089490
0.16097600 0.41284416 0.00058484
0.74440661 0.74586399 0.07977471
0.74475050 0.49554080 0.07976118
0.49449557 0.74617401 0.07964582
0.99445471 0.49580656 0.07943715
0.49462513 0.99575893 0.07996618
0.24483241 0.24600526 0.07987687
0.24464384 0.99629579 0.07966872
0.99506899 0.24559582 0.07992816
0.49465686 0.49578977 0.07954949
0.24434176 0.74588141 0.07959682
0.24456079 0.49565151 0.07940402
0.99456251 0.74564907 0.07972188
0.74495490 0.24534797 0.07989114
0.74441702 0.99576156 0.08007054
0.49462357 0.24570610 0.07992022
0.99489485 0.99523338 0.08033021
0.32840873 0.32842170 0.15746045
0.07784526 0.57836773 0.15672711
0.07799554 0.32838028 0.15747427
0.82794976 0.57815481 0.15726738
0.57810371 0.07877460 0.15788013
0.57798894 0.82877130 0.15767560
0.32787501 0.07907076 0.15772697
0.82773791 0.82927435 0.15752630
0.57874875 0.57841842 0.15710676
0.57921486 0.32821183 0.15729704
0.32819084 0.57870845 0.15674185
0.82894860 0.32762862 0.15758272
0.32723860 0.83037051 0.15698875
0.07799849 0.07870396 0.15786967
0.07828659 0.82829395 0.15792674
0.82841447 0.07839000 0.15799836
0.41244565 0.41034297 0.23545770
0.41166148 0.16077058 0.23702115
0.16016142 0.41065538 0.23558554
0.66184679 0.16122800 0.23709216
0.16135613 0.66153778 0.23556699
0.91098607 0.91177934 0.23722509
0.90944800 0.66240494 0.23550589
0.66115854 0.91186786 0.23704774
0.16123371 0.16101279 0.23702142
0.91087313 0.41141545 0.23674209
0.91148606 0.16129733 0.23725501
0.66271260 0.41110687 0.23643085
0.41134014 0.91222448 0.23684794
0.41176420 0.66400228 0.23466735
0.16147833 0.91217757 0.23699257
0.66146527 0.66192611 0.23675467
0.54041533 0.40451044 0.32688636
0.45281498 0.56368524 0.30119052
0.24563700 0.50715333 0.32904330
0.10445048 0.64131792 0.32843212
0.44760509 0.50908162 0.32288891
0.15203484 0.54663084 0.31827090
0.60103032 0.34975060 0.37452748
0.33373438 0.47803897 0.39435601
0.47686681 0.45299270 0.39908727
position of ions in cartesian coordinates (Angst):
11.00189103 6.36630091 0.01984745
9.61863211 8.76668922 0.01563891
8.23256609 6.36699788 0.01945059
6.84451802 8.76728241 0.02597750
12.38692513 3.96474821 0.02100286
11.00387204 1.56243958 0.03028743
9.61804811 3.96459026 0.02256123
2.68899913 1.56528912 0.02146625
15.15980807 8.76653666 0.03054135
13.77180507 6.36766759 0.01651078
12.38718889 8.76597449 0.02233317
5.45876898 6.36672462 0.01607383
8.23092568 1.56229450 0.02645948
6.84680508 3.96356597 0.02013623
5.45993865 1.56327079 0.02599900
4.07330527 3.96393822 0.01699101
12.38782001 7.16144023 2.31764774
11.00397881 4.75795302 2.31725466
9.61880013 7.16441690 2.31390318
13.77389739 4.76050472 2.30784081
11.00379786 9.56081559 2.32321041
4.07814985 2.36202845 2.32061574
8.23525661 9.56597027 2.31456848
12.39367733 2.35809720 2.32210583
8.23259603 4.76034351 2.31110456
6.84374809 7.16160749 2.31247961
5.45903972 4.75901601 2.30687830
15.16008181 7.15937667 2.31611290
9.61931373 2.35571746 2.32103031
13.77322990 9.56084084 2.32624232
6.84590084 2.35915606 2.32187516
16.54732436 9.55576950 2.33378636
5.46162342 3.15335290 4.57460587
4.06921464 5.55321880 4.55330057
2.68508806 3.15295520 4.57500737
12.38436716 5.55117444 4.56899672
6.84606043 0.75635719 4.58679858
11.00235657 7.95747779 4.58085649
4.07344186 0.75920078 4.58234892
13.77408681 7.96230784 4.57651897
9.62296204 5.55370550 4.56433032
8.24112225 3.15133783 4.56985841
6.84665957 5.55649024 4.55372880
11.00666200 3.14573811 4.57815811
8.23117801 7.97283266 4.56090184
1.30105278 0.75567894 4.58649470
5.45956092 7.95289449 4.58815272
9.61909854 0.75266444 4.59023345
6.84745866 3.93992295 6.84061411
5.45527279 1.54364457 6.88603610
4.05214071 3.94292257 6.84432817
8.23158774 1.54803651 6.88809911
5.45614017 6.35177906 6.84378925
15.15441296 8.75448250 6.89196105
13.75496623 6.36010513 6.84201414
12.38509108 8.75533243 6.88680861
2.68014807 1.54597016 6.88604395
12.37941902 3.95022041 6.87792874
10.99969744 1.54870218 6.89283030
9.62637770 3.94725757 6.86888646
9.61735661 8.75875653 6.88100393
8.24605098 6.37544205 6.81765254
6.84690392 8.75830612 6.88520578
11.00295238 6.35550763 6.87829422
8.23391324 3.88392171 9.49683721
8.14507442 5.41224434 8.75031108
5.53473131 4.86945115 9.55950152
4.71314521 6.15763734 9.54174526
7.78462050 4.88796569 9.38070164
4.71581519 5.24849590 9.24653731
8.60238712 3.35814311 10.88092665
6.35006409 4.58990856 11.45699328
7.79811616 4.34942589 11.59444779
--------------------------------------------------------------------------------------------------------
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 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4227784E+04 (-0.2538957E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14412.018908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005100 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740345
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403915.75456173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95433071
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00235377
eigenvalues EBANDS = 2467.77334924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.78416014 eV
energy without entropy = 4227.78180637 energy(sigma->0) = 4227.78337555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4330919E+04 (-0.3930567E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14412.018908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005100 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740345
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403915.75456173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95433071
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00149001
eigenvalues EBANDS = -1863.14525786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.13531072 eV
energy without entropy = -103.13680073 energy(sigma->0) = -103.13580739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3231141E+03 (-0.3019135E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14412.018908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005100 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740345
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403915.75456173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95433071
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00935898
eigenvalues EBANDS = -2186.26718047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.24936436 eV
energy without entropy = -426.25872334 energy(sigma->0) = -426.25248402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8534578E+01 (-0.8428149E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14412.018908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005100 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740345
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403915.75456173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95433071
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01045149
eigenvalues EBANDS = -2194.80285128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78394266 eV
energy without entropy = -434.79439415 energy(sigma->0) = -434.78742649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.2918801E+00 (-0.2911663E+00)
number of electron 674.0000009 magnetization 69.8670903
augmentation part 188.3403527 magnetization 53.6705330
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14412.018908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99188E+01 rms(broyden)= 0.99184E+01
rms(prec ) = 0.99958E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740345
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403915.75456173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95433071
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01046483
eigenvalues EBANDS = -2195.09474476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07582280 eV
energy without entropy = -435.08628763 energy(sigma->0) = -435.07931107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9727
total energy-change (2. order) : 0.4686073E+02 (-0.1129213E+02)
number of electron 674.0000010 magnetization 67.2720751
augmentation part 199.4695925 magnetization 50.3297348
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.856748 electrons x Angstroem
Tr[quadrupol] -14399.106133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021474 eV
added-field ion interaction 9.801201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73260E+01 rms(broyden)= 0.73255E+01
rms(prec ) = 0.79107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8840
0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.43203025
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403080.89677356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.68087784
PAW double counting = 52045.25575750 -50337.21877227
entropy T*S EENTRO = 0.00760054
eigenvalues EBANDS = -2907.77517008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.21508879 eV
energy without entropy = -388.22268933 energy(sigma->0) = -388.21762230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.4364662E+03 (-0.4625477E+02)
number of electron 674.0000008 magnetization 65.8163026
augmentation part 181.4829779 magnetization 46.2386605
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.664832 electrons x Angstroem
Tr[quadrupol] -14418.450369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.299516 eV
added-field ion interaction -76.245662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15442E+02 rms(broyden)= 0.15442E+02
rms(prec ) = 0.20727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5796
1.0279 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.10712496
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403857.46867248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.93401133
PAW double counting = 55754.23498695 -54077.59949043
entropy T*S EENTRO = 0.00279960
eigenvalues EBANDS = -2441.19141723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -824.68129630 eV
energy without entropy = -824.68409590 energy(sigma->0) = -824.68222950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9928
total energy-change (2. order) : 0.3296246E+03 (-0.1039814E+02)
number of electron 674.0000009 magnetization 62.9221254
augmentation part 195.2917842 magnetization 51.1021279
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.342375 electrons x Angstroem
Tr[quadrupol] -14415.127588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.052717 eV
added-field ion interaction 31.377328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91306E+01 rms(broyden)= 0.91303E+01
rms(prec ) = 0.10203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6088
1.3526 0.3083 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.97691464
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403689.31028096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.48520968
PAW double counting = 57665.04119640 -56012.28997532
entropy T*S EENTRO = -0.00636572
eigenvalues EBANDS = -2364.25273541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.05667570 eV
energy without entropy = -495.05030998 energy(sigma->0) = -495.05455379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.5282566E+02 (-0.6638312E+01)
number of electron 674.0000009 magnetization 60.2082977
augmentation part 198.8197067 magnetization 48.7504886
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.237615 electrons x Angstroem
Tr[quadrupol] -14395.659879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.044810 eV
added-field ion interaction -36.313789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67820E+01 rms(broyden)= 0.67818E+01
rms(prec ) = 0.94295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
1.7087 0.6547 0.3625 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.29370416
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403066.96848883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.25805675
PAW double counting = 60445.44007918 -58822.92641193
entropy T*S EENTRO = -0.00838795
eigenvalues EBANDS = -2840.61892644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.23101406 eV
energy without entropy = -442.22262611 energy(sigma->0) = -442.22821808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) : 0.7035064E+02 (-0.3779986E+01)
number of electron 674.0000009 magnetization 58.0220324
augmentation part 199.7819014 magnetization 42.6321602
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.904937 electrons x Angstroem
Tr[quadrupol] -14425.052858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.106161 eV
added-field ion interaction -67.261388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25166E+01 rms(broyden)= 0.25164E+01
rms(prec ) = 0.32799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
1.7650 0.6753 0.6753 0.3333 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.28475466
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403769.00123726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.27621307
PAW double counting = 60955.34801364 -59327.64012910
entropy T*S EENTRO = -0.01439367
eigenvalues EBANDS = -2046.43295522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.88037289 eV
energy without entropy = -371.86597922 energy(sigma->0) = -371.87557500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10347
total energy-change (2. order) :-0.2568708E+01 (-0.1548658E+01)
number of electron 674.0000010 magnetization 56.3668336
augmentation part 201.2650474 magnetization 39.5728642
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.470914 electrons x Angstroem
Tr[quadrupol] -14423.874602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006488 eV
added-field ion interaction -16.627491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34614E+01 rms(broyden)= 0.34609E+01
rms(prec ) = 0.42324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
2.1378 0.7166 0.5113 0.5113 0.2947 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.01832525
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403661.13270125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26602106
PAW double counting = 61517.51360702 -59894.18215387
entropy T*S EENTRO = -0.00138677
eigenvalues EBANDS = -2202.23015339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.44908094 eV
energy without entropy = -374.44769417 energy(sigma->0) = -374.44861868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10034
total energy-change (2. order) : 0.2603072E+01 (-0.4083728E+00)
number of electron 674.0000010 magnetization 55.3161944
augmentation part 201.1179916 magnetization 38.0799788
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.025467 electrons x Angstroem
Tr[quadrupol] -14422.015111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.051193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21541E+01 rms(broyden)= 0.21540E+01
rms(prec ) = 0.27316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6618
2.1516 0.6442 0.5206 0.5206 0.1206 0.3230 0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70347795
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403624.84037752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11744774
PAW double counting = 62205.92064332 -60589.24668724
entropy T*S EENTRO = 0.00274394
eigenvalues EBANDS = -2245.80261808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.84600888 eV
energy without entropy = -371.84875283 energy(sigma->0) = -371.84692353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10120
total energy-change (2. order) :-0.1423203E+01 (-0.2189851E+00)
number of electron 674.0000010 magnetization 54.0426273
augmentation part 201.0058453 magnetization 38.6832396
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.068445 electrons x Angstroem
Tr[quadrupol] -14417.943376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction 2.620921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15232E+01 rms(broyden)= 0.15231E+01
rms(prec ) = 0.16468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6593
2.0926 0.6299 0.6299 0.6018 0.6018 0.1207 0.2987 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.27308726
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403553.79119300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.47876582
PAW double counting = 62313.25823421 -60697.71373699
entropy T*S EENTRO = -0.00863907
eigenvalues EBANDS = -2316.06509143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.26921221 eV
energy without entropy = -373.26057313 energy(sigma->0) = -373.26633252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) :-0.3446326E+01 (-0.1256721E+00)
number of electron 674.0000010 magnetization 53.0073766
augmentation part 200.9403144 magnetization 36.7969932
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.094942 electrons x Angstroem
Tr[quadrupol] -14414.436600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000264 eV
added-field ion interaction 3.069022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12661E+01 rms(broyden)= 0.12660E+01
rms(prec ) = 0.13918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6459
2.0247 0.8238 0.8238 0.5443 0.5443 0.1207 0.4099 0.3137 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.72106182
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403492.50395118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.55681153
PAW double counting = 62184.96004860 -60567.46058879
entropy T*S EENTRO = 0.00353944
eigenvalues EBANDS = -2380.29182032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.71553789 eV
energy without entropy = -376.71907733 energy(sigma->0) = -376.71671770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) :-0.2456007E+01 (-0.7492909E-01)
number of electron 674.0000010 magnetization 50.0264296
augmentation part 200.8236147 magnetization 34.0797150
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.119820 electrons x Angstroem
Tr[quadrupol] -14414.081280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction 2.800724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10142E+01 rms(broyden)= 0.10142E+01
rms(prec ) = 0.11099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7152
2.0046 1.2600 1.2600 0.5356 0.5356 0.5662 0.1207 0.3640 0.3039 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.45260719
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403489.97636990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.71780576
PAW double counting = 62066.12605286 -60446.30632128
entropy T*S EENTRO = -0.00129128
eigenvalues EBANDS = -2385.48338936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.17154501 eV
energy without entropy = -379.17025373 energy(sigma->0) = -379.17111459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11746
total energy-change (2. order) :-0.8045368E+01 (-0.2292762E+00)
number of electron 674.0000010 magnetization 47.0048405
augmentation part 200.5661399 magnetization 31.9988814
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.283431 electrons x Angstroem
Tr[quadrupol] -14412.089357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002350 eV
added-field ion interaction 3.242452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11959E+01 rms(broyden)= 0.11959E+01
rms(prec ) = 0.13308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
2.1684 1.3801 1.3801 0.5575 0.5575 0.6886 0.4174 0.1207 0.2845 0.2845
0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.89240546
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403472.57877207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.35765982
PAW double counting = 62116.51768679 -60495.56690156
entropy T*S EENTRO = -0.00611214
eigenvalues EBANDS = -2407.13224012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.21691282 eV
energy without entropy = -387.21080067 energy(sigma->0) = -387.21487543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11251
total energy-change (2. order) :-0.3198822E+01 (-0.1514985E+00)
number of electron 674.0000010 magnetization 45.5447230
augmentation part 200.4544683 magnetization 30.7788342
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.332499 electrons x Angstroem
Tr[quadrupol] -14411.071340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003234 eV
added-field ion interaction 12.732249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10064E+01 rms(broyden)= 0.10064E+01
rms(prec ) = 0.11968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
2.1080 1.6112 0.9999 0.9999 0.5820 0.5820 0.5867 0.1207 0.3127 0.3127
0.2636 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.38131876
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403459.41183628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.44881763
PAW double counting = 62212.40704294 -60591.58075873
entropy T*S EENTRO = -0.01064494
eigenvalues EBANDS = -2430.94903517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.41573479 eV
energy without entropy = -390.40508985 energy(sigma->0) = -390.41218648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) :-0.2193752E+01 (-0.4834017E-01)
number of electron 674.0000010 magnetization 44.1790791
augmentation part 200.3599707 magnetization 30.0083925
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.295721 electrons x Angstroem
Tr[quadrupol] -14411.677040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002558 eV
added-field ion interaction 15.735555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89296E+00 rms(broyden)= 0.89295E+00
rms(prec ) = 0.10543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7193
2.0135 2.0135 0.9489 0.9489 0.5895 0.5895 0.6384 0.1207 0.3791 0.3791
0.3031 0.2274 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.38529999
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403468.73136939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.87851826
PAW double counting = 62148.21918560 -60526.67682731
entropy T*S EENTRO = -0.01339516
eigenvalues EBANDS = -2425.97025988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.60948690 eV
energy without entropy = -392.59609174 energy(sigma->0) = -392.60502185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10699
total energy-change (2. order) :-0.2003230E+01 (-0.3506255E-01)
number of electron 674.0000010 magnetization 41.9586011
augmentation part 200.3246579 magnetization 28.4355902
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.285825 electrons x Angstroem
Tr[quadrupol] -14411.820366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002390 eV
added-field ion interaction 15.208961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80540E+00 rms(broyden)= 0.80540E+00
rms(prec ) = 0.93635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
2.1277 2.1277 1.0059 1.0059 0.5593 0.5593 0.6793 0.6793 0.1207 0.3697
0.3021 0.2439 0.2439 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.85887436
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403474.07155325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.41171053
PAW double counting = 62076.24198561 -60454.13743851
entropy T*S EENTRO = -0.01362229
eigenvalues EBANDS = -2421.20203462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.61271717 eV
energy without entropy = -394.59909488 energy(sigma->0) = -394.60817641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11401
total energy-change (2. order) :-0.2323954E+01 (-0.4721873E-01)
number of electron 674.0000010 magnetization 38.7804382
augmentation part 200.3303246 magnetization 26.0548615
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.276837 electrons x Angstroem
Tr[quadrupol] -14412.043759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002242 eV
added-field ion interaction 15.556702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74509E+00 rms(broyden)= 0.74508E+00
rms(prec ) = 0.85524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7553
2.2976 2.2976 1.1509 1.1509 0.7331 0.7331 0.5540 0.5540 0.4305 0.1207
0.3108 0.3108 0.2757 0.1986 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.20676396
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403479.52250222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.70903479
PAW double counting = 62020.31025427 -60397.95684115
entropy T*S EENTRO = -0.01230148
eigenvalues EBANDS = -2416.97044078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.93667162 eV
energy without entropy = -396.92437014 energy(sigma->0) = -396.93257113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12002
total energy-change (2. order) :-0.2746677E+01 (-0.6782880E-01)
number of electron 674.0000010 magnetization 31.9475829
augmentation part 200.3480284 magnetization 20.3254529
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.253855 electrons x Angstroem
Tr[quadrupol] -14412.217318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001885 eV
added-field ion interaction 12.750388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66652E+00 rms(broyden)= 0.66652E+00
rms(prec ) = 0.75837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
3.6563 2.2450 1.4599 1.4599 0.8042 0.8042 0.5655 0.5655 0.6234 0.1207
0.3315 0.3315 0.3035 0.2395 0.1969 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.40080610
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403486.03193122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.70846303
PAW double counting = 61956.70578593 -60334.02690542
entropy T*S EENTRO = -0.01182340
eigenvalues EBANDS = -2408.72710422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.68334820 eV
energy without entropy = -399.67152480 energy(sigma->0) = -399.67940707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13506
total energy-change (2. order) :-0.5577184E+01 (-0.2334198E+00)
number of electron 674.0000010 magnetization 27.3084145
augmentation part 200.1794091 magnetization 17.9997688
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.117884 electrons x Angstroem
Tr[quadrupol] -14413.818415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 5.569247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50481E+00 rms(broyden)= 0.50480E+00
rms(prec ) = 0.53990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9166
4.6944 2.2335 1.5532 1.5532 0.8377 0.8377 0.5664 0.5664 0.5884 0.1207
0.3919 0.3919 0.3012 0.3012 0.2439 0.1983 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.22114372
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403524.69110224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.51741986
PAW double counting = 61801.13469132 -60177.12487287
entropy T*S EENTRO = -0.01516873
eigenvalues EBANDS = -2365.60200474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.26053269 eV
energy without entropy = -405.24536396 energy(sigma->0) = -405.25547645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12573
total energy-change (2. order) :-0.3458854E+01 (-0.9856368E-01)
number of electron 674.0000010 magnetization 23.5524972
augmentation part 200.0339168 magnetization 16.0782078
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.017186 electrons x Angstroem
Tr[quadrupol] -14415.408345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.452989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47569E+00 rms(broyden)= 0.47568E+00
rms(prec ) = 0.48953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
5.2918 2.2761 1.6081 1.6081 0.8413 0.8413 0.5658 0.5658 0.5400 0.5400
0.1207 0.3618 0.2984 0.2907 0.2907 0.2330 0.1968 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10528404
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403554.84295499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.72445460
PAW double counting = 61706.99644501 -60082.41571728
entropy T*S EENTRO = -0.02372468
eigenvalues EBANDS = -2331.56253475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.71938706 eV
energy without entropy = -408.69566238 energy(sigma->0) = -408.71147883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11892
total energy-change (2. order) :-0.1983671E+01 (-0.5619213E-01)
number of electron 674.0000010 magnetization 22.6099705
augmentation part 199.9897064 magnetization 16.9212932
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.141336 electrons x Angstroem
Tr[quadrupol] -14416.898915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000584 eV
added-field ion interaction -4.147055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52163E+00 rms(broyden)= 0.52162E+00
rms(prec ) = 0.53756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8830
5.3347 2.2830 1.6142 1.6142 0.8381 0.8381 0.5658 0.5658 0.5344 0.5344
0.1207 0.3658 0.2993 0.2909 0.2909 0.2320 0.1966 0.2037 0.0541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.50466466
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403576.04847733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.10992861
PAW double counting = 61645.90147976 -60021.23867990
entropy T*S EENTRO = -0.03146886
eigenvalues EBANDS = -2306.19986560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.70305766 eV
energy without entropy = -410.67158880 energy(sigma->0) = -410.69256804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10486
total energy-change (2. order) :-0.3647423E+00 (-0.5069913E-02)
number of electron 674.0000010 magnetization 23.7898514
augmentation part 199.9798438 magnetization 18.5773719
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.184442 electrons x Angstroem
Tr[quadrupol] -14417.296283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000995 eV
added-field ion interaction -5.411845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51128E+00 rms(broyden)= 0.51128E+00
rms(prec ) = 0.52530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
5.2103 2.2582 1.5911 1.5911 0.8524 0.8524 0.5201 0.5654 0.5654 0.5785
0.5785 0.1207 0.3492 0.3193 0.3193 0.3010 0.2380 0.1969 0.2041 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.23946294
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403581.51043120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80473098
PAW double counting = 61631.58363674 -60006.92688776
entropy T*S EENTRO = -0.03109017
eigenvalues EBANDS = -2299.52658243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06779991 eV
energy without entropy = -411.03670974 energy(sigma->0) = -411.05743652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) : 0.2878597E+00 (-0.3352000E-02)
number of electron 674.0000010 magnetization 26.4447815
augmentation part 200.0029961 magnetization 20.5319280
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.137240 electrons x Angstroem
Tr[quadrupol] -14416.766226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction -4.026862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49822E+00 rms(broyden)= 0.49822E+00
rms(prec ) = 0.51482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9214
5.2978 1.8358 2.2321 1.5690 1.5690 0.8718 0.8718 0.5646 0.5646 0.6719
0.6719 0.4336 0.1207 0.3477 0.3310 0.3041 0.2768 0.2413 0.1977 0.2022
0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62489086
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403573.44339097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03434237
PAW double counting = 61650.83119146 -60026.23023099
entropy T*S EENTRO = -0.03106485
eigenvalues EBANDS = -2308.86503909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.77994022 eV
energy without entropy = -410.74887537 energy(sigma->0) = -410.76958527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11887
total energy-change (2. order) : 0.5036264E+00 (-0.1245261E-01)
number of electron 674.0000010 magnetization 29.1399386
augmentation part 200.0597635 magnetization 21.5293554
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.061264 electrons x Angstroem
Tr[quadrupol] -14415.770519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -0.883653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44345E+00 rms(broyden)= 0.44344E+00
rms(prec ) = 0.46101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0240
6.0741 3.3623 2.1964 1.6126 1.6126 1.0088 1.0088 0.5648 0.5648 0.7069
0.7069 0.5691 0.1207 0.3698 0.3698 0.3082 0.3044 0.2583 0.2395 0.1976
0.2022 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76854036
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403556.10434080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55661012
PAW double counting = 61691.93387936 -60067.51865945
entropy T*S EENTRO = -0.01974726
eigenvalues EBANDS = -2329.19195714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27631382 eV
energy without entropy = -410.25656657 energy(sigma->0) = -410.26973141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13217
total energy-change (2. order) :-0.4626440E+00 (-0.1798319E-01)
number of electron 674.0000010 magnetization 33.1969525
augmentation part 200.0806695 magnetization 24.2312909
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.067637 electrons x Angstroem
Tr[quadrupol] -14415.492262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -0.975570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49300E+00 rms(broyden)= 0.49300E+00
rms(prec ) = 0.50049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
6.2493 5.4776 2.1911 1.6248 1.6248 1.1005 1.1005 0.7249 0.7249 0.5650
0.5650 0.5523 0.4776 0.1207 0.3569 0.3181 0.3008 0.3008 0.2467 0.2401
0.1977 0.2021 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67659973
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403550.50421435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52350241
PAW double counting = 61715.88353044 -60091.64606272
entropy T*S EENTRO = -0.01025097
eigenvalues EBANDS = -2334.96142333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73895780 eV
energy without entropy = -410.72870683 energy(sigma->0) = -410.73554081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12628
total energy-change (2. order) : 0.3549860E+00 (-0.1452840E-01)
number of electron 674.0000010 magnetization 29.1469784
augmentation part 200.0867016 magnetization 19.0827288
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.000382 electrons x Angstroem
Tr[quadrupol] -14414.761129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67419E+00 rms(broyden)= 0.67418E+00
rms(prec ) = 0.68779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0347
6.7437 4.1358 2.1616 1.6339 1.6339 1.1030 1.1030 0.7204 0.7204 0.5650
0.5650 0.5810 0.4512 0.2510 0.1207 0.3599 0.3191 0.3042 0.3016 0.2487
0.2394 0.1976 0.2021 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65781710
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403540.20638102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.32461454
PAW double counting = 61737.16557012 -60113.03911066
entropy T*S EENTRO = -0.00508049
eigenvalues EBANDS = -2346.58076239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38397182 eV
energy without entropy = -410.37889132 energy(sigma->0) = -410.38227832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11507
total energy-change (2. order) :-0.8465758E+00 (-0.9609002E-02)
number of electron 674.0000010 magnetization 20.7990292
augmentation part 200.0779606 magnetization 11.7218310
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.106600 electrons x Angstroem
Tr[quadrupol] -14416.055552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction -2.491716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56208E+00 rms(broyden)= 0.56208E+00
rms(prec ) = 0.57920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
9.2086 1.7380 1.7380 2.1370 1.7142 1.7142 1.1401 1.1401 0.5650 0.5650
0.7193 0.7193 0.5621 0.5621 0.1207 0.3498 0.3498 0.3045 0.3045 0.2603
0.1976 0.2021 0.2420 0.2339 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16025546
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403558.93595933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27095569
PAW double counting = 61704.86320253 -60080.67424362
entropy T*S EENTRO = -0.00975961
eigenvalues EBANDS = -2325.20435978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23054766 eV
energy without entropy = -411.22078805 energy(sigma->0) = -411.22729446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14708
total energy-change (2. order) :-0.7026213E+00 (-0.6548462E-01)
number of electron 674.0000010 magnetization 14.5595203
augmentation part 200.0246307 magnetization 8.8596098
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.365112 electrons x Angstroem
Tr[quadrupol] -14419.431345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003900 eV
added-field ion interaction -8.534311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59077E+00 rms(broyden)= 0.59075E+00
rms(prec ) = 0.62181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
12.5298 1.9546 1.9546 2.1526 1.8419 1.8419 1.1363 1.1363 0.7437 0.7437
0.5649 0.5649 0.5995 0.5995 0.1207 0.3688 0.3688 0.3128 0.3128 0.2951
0.2503 0.2383 0.1699 0.2022 0.1981 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11409232
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403604.85384430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44944975
PAW double counting = 61629.60754858 -60005.43382090
entropy T*S EENTRO = -0.02921550
eigenvalues EBANDS = -2273.08673995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93316901 eV
energy without entropy = -411.90395350 energy(sigma->0) = -411.92343051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13687
total energy-change (2. order) :-0.8020177E+00 (-0.3013461E-01)
number of electron 674.0000010 magnetization 9.1682395
augmentation part 199.9579879 magnetization 6.3582686
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.550276 electrons x Angstroem
Tr[quadrupol] -14421.864312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008859 eV
added-field ion interaction -12.862419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61671E+00 rms(broyden)= 0.61669E+00
rms(prec ) = 0.64009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
14.8026 1.9751 1.9751 2.1282 1.9291 1.9291 1.1116 1.1116 0.7515 0.7515
0.5648 0.5648 0.6077 0.6077 0.1207 0.3788 0.3788 0.3374 0.3166 0.3006
0.2831 0.2463 0.2410 0.2021 0.1977 0.1698 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.78102619
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403631.56730189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54634582
PAW double counting = 61582.86626896 -59958.93351509
entropy T*S EENTRO = -0.01775038
eigenvalues EBANDS = -2241.70962127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73518668 eV
energy without entropy = -412.71743629 energy(sigma->0) = -412.72926988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12009
total energy-change (2. order) :-0.7828493E+00 (-0.1273159E-01)
number of electron 674.0000010 magnetization 7.2585461
augmentation part 199.9565559 magnetization 6.0225184
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.674948 electrons x Angstroem
Tr[quadrupol] -14423.679892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013327 eV
added-field ion interaction -7.721409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46821E+00 rms(broyden)= 0.46820E+00
rms(prec ) = 0.47647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
15.4492 1.9953 1.9953 2.1290 1.9300 1.9300 1.1109 1.1109 0.7481 0.7481
0.5648 0.5648 0.6184 0.6184 0.1207 0.3305 0.3305 0.3376 0.3376 0.3126
0.3126 0.2964 0.2500 0.2375 0.2021 0.1976 0.1699 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91756734
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403640.19511619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61401552
PAW double counting = 61557.29639819 -59933.69286106
entropy T*S EENTRO = 0.01197491
eigenvalues EBANDS = -2237.76937568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51803598 eV
energy without entropy = -413.53001088 energy(sigma->0) = -413.52202761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10558
total energy-change (2. order) :-0.5953194E+00 (-0.2510758E-02)
number of electron 674.0000010 magnetization 6.9636788
augmentation part 199.9903530 magnetization 5.9388614
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.642230 electrons x Angstroem
Tr[quadrupol] -14422.623550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012067 eV
added-field ion interaction -32.257347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38715E+00 rms(broyden)= 0.38715E+00
rms(prec ) = 0.40432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
15.5742 2.0709 2.0709 2.0868 1.9342 1.9342 1.1265 1.1265 0.7357 0.7357
0.5649 0.5649 0.6379 0.6379 0.5141 0.5141 0.1207 0.3702 0.3702 0.3219
0.3219 0.2969 0.2755 0.2472 0.2392 0.2021 0.1976 0.1698 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.38288962
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403637.47896476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97065769
PAW double counting = 61549.65947416 -59926.21981196
entropy T*S EENTRO = 0.01644092
eigenvalues EBANDS = -2215.74340209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.11335542 eV
energy without entropy = -414.12979634 energy(sigma->0) = -414.11883573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) :-0.1562471E+00 (-0.9874488E-03)
number of electron 674.0000010 magnetization 6.1783838
augmentation part 200.0181892 magnetization 5.1977303
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.616670 electrons x Angstroem
Tr[quadrupol] -14421.886201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011125 eV
added-field ion interaction -42.013025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36040E+00 rms(broyden)= 0.36040E+00
rms(prec ) = 0.37724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2972
16.9972 2.1384 2.1384 2.0594 2.0594 1.8732 1.2039 1.2039 0.8694 0.8694
0.5649 0.5649 0.7018 0.7018 0.6712 0.6712 0.1207 0.4219 0.3629 0.3629
0.3112 0.3061 0.2906 0.2488 0.2390 0.1976 0.2021 0.2088 0.1698 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.62815329
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403629.67805295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76063813
PAW double counting = 61558.94934471 -59935.73408518
entropy T*S EENTRO = 0.01612365
eigenvalues EBANDS = -2213.51108522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.26960257 eV
energy without entropy = -414.28572622 energy(sigma->0) = -414.27497712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11375
total energy-change (2. order) :-0.2754855E+00 (-0.2404081E-02)
number of electron 674.0000010 magnetization 4.1066985
augmentation part 200.0651620 magnetization 3.2091110
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.613472 electrons x Angstroem
Tr[quadrupol] -14421.266880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011010 eV
added-field ion interaction -47.286272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29114E+00 rms(broyden)= 0.29114E+00
rms(prec ) = 0.30029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
20.2434 2.3357 2.3357 1.8677 1.8677 1.6551 1.4548 1.4548 0.9324 0.9324
0.5649 0.5649 0.6972 0.6972 0.6533 0.6533 0.4828 0.4166 0.1207 0.3468
0.3257 0.3257 0.2923 0.2923 0.2479 0.2387 0.2021 0.1976 0.1698 0.1866
0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.35502171
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403611.61816399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31662666
PAW double counting = 61590.53616480 -59967.96197071
entropy T*S EENTRO = 0.01356672
eigenvalues EBANDS = -2225.48569425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54508806 eV
energy without entropy = -414.55865478 energy(sigma->0) = -414.54961030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11707
total energy-change (2. order) :-0.2277620E+00 (-0.2946384E-02)
number of electron 674.0000010 magnetization 2.9630310
augmentation part 200.1117587 magnetization 2.3320331
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.633539 electrons x Angstroem
Tr[quadrupol] -14421.294984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011742 eV
added-field ion interaction -48.833050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18626E+00 rms(broyden)= 0.18626E+00
rms(prec ) = 0.19666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
22.0189 2.3991 2.3991 1.7837 1.7837 1.6368 1.6368 1.5609 0.9583 0.9583
0.7438 0.7438 0.5649 0.5649 0.6272 0.6272 0.5309 0.5309 0.1207 0.3617
0.3617 0.3114 0.3114 0.2902 0.2656 0.2478 0.2389 0.2021 0.1976 0.1857
0.1698 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.80751094
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403596.88047717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89935043
PAW double counting = 61604.78176368 -59982.74982955
entropy T*S EENTRO = 0.00469053
eigenvalues EBANDS = -2237.93521990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77285006 eV
energy without entropy = -414.77754059 energy(sigma->0) = -414.77441357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.1654614E+00 (-0.1184298E-02)
number of electron 674.0000010 magnetization 2.7578752
augmentation part 200.1386976 magnetization 2.3459602
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.609722 electrons x Angstroem
Tr[quadrupol] -14421.221598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010876 eV
added-field ion interaction -46.997236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18316E+00 rms(broyden)= 0.18316E+00
rms(prec ) = 0.21414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4135
22.2136 2.5831 2.5831 1.7449 1.7449 1.6990 1.6990 1.4308 1.0250 1.0250
0.7853 0.7853 0.5649 0.5649 0.6174 0.6174 0.5701 0.5701 0.4174 0.1207
0.3584 0.3319 0.3319 0.2949 0.2949 0.2556 0.2481 0.2387 0.2021 0.1976
0.1859 0.1698 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.64419200
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403584.36124655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63068667
PAW double counting = 61603.09407557 -59981.21420788
entropy T*S EENTRO = 0.00162229
eigenvalues EBANDS = -2252.03279453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93831143 eV
energy without entropy = -414.93993372 energy(sigma->0) = -414.93885219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.6596747E-01 (-0.9514569E-03)
number of electron 674.0000010 magnetization 2.8300789
augmentation part 200.1625743 magnetization 2.4629410
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.562092 electrons x Angstroem
Tr[quadrupol] -14420.720154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009243 eV
added-field ion interaction -39.971780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12981E+00 rms(broyden)= 0.12981E+00
rms(prec ) = 0.14805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
22.3895 2.7636 2.7636 1.7214 1.7214 1.7859 1.7859 1.4252 1.1065 1.1065
0.7763 0.7763 0.5649 0.5649 0.6888 0.6888 0.6213 0.6213 0.4169 0.4169
0.1207 0.3440 0.3440 0.3090 0.2971 0.2971 0.2513 0.2475 0.2389 0.2021
0.1976 0.1859 0.1698 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.67128097
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403561.10056458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41440581
PAW double counting = 61619.46279253 -59997.83549632
entropy T*S EENTRO = 0.00062257
eigenvalues EBANDS = -2281.91668087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00427890 eV
energy without entropy = -415.00490147 energy(sigma->0) = -415.00448642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11383
total energy-change (2. order) :-0.2563990E+00 (-0.1323300E-02)
number of electron 674.0000010 magnetization 2.6560929
augmentation part 200.1868160 magnetization 2.2733187
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.494852 electrons x Angstroem
Tr[quadrupol] -14419.713311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007164 eV
added-field ion interaction -33.713672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10072E+00 rms(broyden)= 0.10072E+00
rms(prec ) = 0.10474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
22.7116 2.8124 2.8124 1.7198 1.7198 1.7344 1.7344 1.6080 1.1521 1.1521
0.7858 0.7858 0.7224 0.7224 0.5649 0.5649 0.6075 0.6075 0.4210 0.4210
0.1207 0.3470 0.3470 0.3276 0.3276 0.2951 0.2951 0.2388 0.2495 0.2464
0.2021 0.1976 0.1859 0.1698 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.93146724
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403528.29525702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00022863
PAW double counting = 61633.54186672 -60012.08817864
entropy T*S EENTRO = 0.00044180
eigenvalues EBANDS = -2320.65060759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26067786 eV
energy without entropy = -415.26111966 energy(sigma->0) = -415.26082513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10520
total energy-change (2. order) :-0.1192150E+00 (-0.3759013E-03)
number of electron 674.0000010 magnetization 2.3285387
augmentation part 200.1960701 magnetization 1.9687071
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.460370 electrons x Angstroem
Tr[quadrupol] -14419.181565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006200 eV
added-field ion interaction -29.990902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90020E-01 rms(broyden)= 0.90019E-01
rms(prec ) = 0.92859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
22.9535 2.9515 2.9515 1.7267 1.7267 1.8659 1.6184 1.6184 1.1918 1.1918
0.8132 0.8132 0.7493 0.7493 0.5649 0.5649 0.5582 0.5582 0.4849 0.4849
0.4813 0.1207 0.3535 0.3535 0.3165 0.2985 0.2985 0.2651 0.2487 0.2391
0.2443 0.2021 0.1976 0.1859 0.1698 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.65520170
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403510.46252064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81292621
PAW double counting = 61630.71810760 -60009.23349748
entropy T*S EENTRO = 0.00023829
eigenvalues EBANDS = -2342.16970954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37989287 eV
energy without entropy = -415.38013116 energy(sigma->0) = -415.37997230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.6870798E-01 (-0.3494269E-03)
number of electron 674.0000010 magnetization 1.7231217
augmentation part 200.2043128 magnetization 1.4123286
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.426444 electrons x Angstroem
Tr[quadrupol] -14418.686418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005320 eV
added-field ion interaction -26.508460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83166E-01 rms(broyden)= 0.83165E-01
rms(prec ) = 0.87847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3983
23.1527 3.2119 3.2119 2.0821 1.7440 1.7440 1.6030 1.6030 1.1324 1.1324
0.8571 0.8571 0.7898 0.7898 0.5649 0.5649 0.5864 0.5864 0.6001 0.5084
0.5084 0.1207 0.3538 0.3538 0.3213 0.3142 0.2922 0.2922 0.2496 0.2475
0.2389 0.2021 0.1976 0.1698 0.1726 0.1859 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.13852379
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403494.27949680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68947745
PAW double counting = 61626.82446980 -60005.29266185
entropy T*S EENTRO = -0.00041988
eigenvalues EBANDS = -2361.82785434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44860084 eV
energy without entropy = -415.44818096 energy(sigma->0) = -415.44846088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12223
total energy-change (2. order) :-0.6157495E-01 (-0.8595284E-03)
number of electron 674.0000010 magnetization 1.0536160
augmentation part 200.2205625 magnetization 0.8389664
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.358522 electrons x Angstroem
Tr[quadrupol] -14417.615865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003760 eV
added-field ion interaction -21.216595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60178E-01 rms(broyden)= 0.60176E-01
rms(prec ) = 0.63750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
23.2783 3.6128 3.6128 2.2812 1.7609 1.7609 1.6358 1.6358 1.2366 1.0145
1.0145 0.8780 0.8780 0.5649 0.5649 0.6743 0.6743 0.6828 0.6828 0.5968
0.4275 0.4275 0.1207 0.3478 0.3478 0.3121 0.2986 0.2986 0.2797 0.2389
0.2484 0.2465 0.2021 0.1976 0.1859 0.1727 0.1698 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.43194791
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403462.71439726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51885734
PAW double counting = 61627.39884571 -60005.85205944
entropy T*S EENTRO = -0.00153971
eigenvalues EBANDS = -2398.59119134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51017580 eV
energy without entropy = -415.50863608 energy(sigma->0) = -415.50966256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12930
total energy-change (2. order) :-0.9494008E-01 (-0.1399255E-02)
number of electron 674.0000010 magnetization 0.5932999
augmentation part 200.2387947 magnetization 0.4883922
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.269768 electrons x Angstroem
Tr[quadrupol] -14416.054018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002129 eV
added-field ion interaction -14.354569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49741E-01 rms(broyden)= 0.49738E-01
rms(prec ) = 0.53143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
23.4965 5.0058 2.7498 2.7498 1.7663 1.7663 1.5932 1.5932 1.5706 1.1092
1.1092 0.8296 0.8296 0.7670 0.7670 0.5649 0.5649 0.6649 0.6649 0.6065
0.4490 0.4490 0.1207 0.3707 0.3496 0.3496 0.3097 0.3045 0.2959 0.2724
0.2388 0.2483 0.2463 0.2021 0.1976 0.1859 0.1698 0.1726 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.29560512
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403419.12422035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29421980
PAW double counting = 61637.68168654 -60016.16543027
entropy T*S EENTRO = -0.00239016
eigenvalues EBANDS = -2448.88394756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60511587 eV
energy without entropy = -415.60272571 energy(sigma->0) = -415.60431915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11855
total energy-change (2. order) :-0.7407059E-01 (-0.7400001E-03)
number of electron 674.0000010 magnetization 0.1238810
augmentation part 200.2481617 magnetization 0.0973961
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.218073 electrons x Angstroem
Tr[quadrupol] -14414.958691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001391 eV
added-field ion interaction -10.953199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45643E-01 rms(broyden)= 0.45641E-01
rms(prec ) = 0.49228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
23.9504 6.4772 2.6797 2.6797 2.0821 1.7667 1.7667 1.5751 1.5751 1.1068
1.1068 0.8341 0.8341 0.8147 0.8147 0.5649 0.5649 0.6363 0.6363 0.5896
0.5896 0.4443 0.4443 0.1207 0.3528 0.3528 0.3132 0.3132 0.2949 0.2949
0.2676 0.2388 0.2488 0.2452 0.2021 0.1976 0.1859 0.1698 0.1726 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.69771305
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403391.47458064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16409263
PAW double counting = 61645.41419082 -60023.89162807
entropy T*S EENTRO = -0.00206762
eigenvalues EBANDS = -2479.88626762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67918646 eV
energy without entropy = -415.67711884 energy(sigma->0) = -415.67849725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.6253916E-01 (-0.4066306E-03)
number of electron 674.0000010 magnetization -0.2771986
augmentation part 200.2522790 magnetization -0.2251779
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.202164 electrons x Angstroem
Tr[quadrupol] -14414.483591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001196 eV
added-field ion interaction -8.947756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36749E-01 rms(broyden)= 0.36748E-01
rms(prec ) = 0.38960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
24.3018 7.4299 2.7179 2.7179 2.3854 1.7654 1.7654 1.5830 1.5830 1.1620
1.1620 0.8519 0.8519 0.8474 0.8474 0.5649 0.5649 0.6539 0.6539 0.6232
0.6232 0.4576 0.4576 0.1207 0.3933 0.3486 0.3486 0.3080 0.3080 0.2921
0.2893 0.2566 0.2388 0.2475 0.2457 0.2021 0.1976 0.1859 0.1698 0.1726
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.70335148
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403379.66502166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09021055
PAW double counting = 61648.35631831 -60026.82093114
entropy T*S EENTRO = -0.00177214
eigenvalues EBANDS = -2493.70324202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74172563 eV
energy without entropy = -415.73995349 energy(sigma->0) = -415.74113491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11422
total energy-change (2. order) :-0.6060809E-01 (-0.4175475E-03)
number of electron 674.0000010 magnetization -0.3645130
augmentation part 200.2508521 magnetization -0.2497367
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.204080 electrons x Angstroem
Tr[quadrupol] -14414.277246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001218 eV
added-field ion interaction -8.423675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33611E-01 rms(broyden)= 0.33611E-01
rms(prec ) = 0.35295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
24.4387 8.4743 2.8735 2.8735 2.4187 1.7653 1.7653 1.5884 1.5884 1.2542
1.2542 0.9465 0.9465 0.8423 0.8423 0.5649 0.5649 0.6798 0.6798 0.6201
0.6201 0.5645 0.4486 0.4486 0.1207 0.3533 0.3533 0.3423 0.3137 0.2984
0.2984 0.2804 0.2388 0.2501 0.2485 0.2435 0.2021 0.1976 0.1859 0.1698
0.1726 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.22740992
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403376.03594706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03838321
PAW double counting = 61652.17527719 -60030.66015882
entropy T*S EENTRO = -0.00149675
eigenvalues EBANDS = -2497.84516239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80233372 eV
energy without entropy = -415.80083697 energy(sigma->0) = -415.80183480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.5169433E-01 (-0.2942197E-03)
number of electron 674.0000010 magnetization -0.2548728
augmentation part 200.2415886 magnetization -0.1360600
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.217557 electrons x Angstroem
Tr[quadrupol] -14414.248585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001385 eV
added-field ion interaction -8.330819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28439E-01 rms(broyden)= 0.28439E-01
rms(prec ) = 0.29740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
24.4146 9.2234 3.1403 3.1403 1.7667 1.7667 1.8831 1.8831 1.5824 1.5824
1.0892 1.0521 1.0521 0.8348 0.8348 0.7266 0.7266 0.5649 0.5649 0.6326
0.6326 0.5796 0.4669 0.4669 0.1207 0.4033 0.3509 0.3509 0.3218 0.3113
0.2980 0.2980 0.2764 0.1976 0.2021 0.2388 0.2500 0.2472 0.2430 0.1859
0.1698 0.1726 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32010026
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403377.60411730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01091728
PAW double counting = 61653.76808319 -60032.24328940
entropy T*S EENTRO = -0.00162765
eigenvalues EBANDS = -2496.40345542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85402805 eV
energy without entropy = -415.85240040 energy(sigma->0) = -415.85348550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.3560245E-01 (-0.2005841E-03)
number of electron 674.0000010 magnetization -0.2369667
augmentation part 200.2302772 magnetization -0.1489223
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.239782 electrons x Angstroem
Tr[quadrupol] -14414.370700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001682 eV
added-field ion interaction -9.181877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18623E-01 rms(broyden)= 0.18623E-01
rms(prec ) = 0.19690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
24.3526 9.4710 3.3584 3.3584 2.1111 2.1111 1.7674 1.7674 1.5643 1.5643
1.0787 1.0787 1.0599 0.8382 0.8382 0.7729 0.7729 0.5649 0.5649 0.6358
0.6358 0.6027 0.6027 0.4464 0.4464 0.1207 0.3783 0.3507 0.3507 0.3134
0.3134 0.2969 0.2969 0.2754 0.1976 0.2021 0.2388 0.2492 0.2471 0.2431
0.1859 0.1698 0.1726 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.46874471
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403383.48677329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01013889
PAW double counting = 61649.27167476 -60027.69214251
entropy T*S EENTRO = -0.00175158
eigenvalues EBANDS = -2489.75888247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88963050 eV
energy without entropy = -415.88787892 energy(sigma->0) = -415.88904664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10825
total energy-change (2. order) :-0.2527248E-01 (-0.7506804E-04)
number of electron 674.0000010 magnetization -0.1611349
augmentation part 200.2266785 magnetization -0.0836170
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.258293 electrons x Angstroem
Tr[quadrupol] -14414.506406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001952 eV
added-field ion interaction -9.890703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14822E-01 rms(broyden)= 0.14821E-01
rms(prec ) = 0.15341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
24.0605 9.8296 2.7932 1.6858 1.6858 2.1940 2.1940 2.0080 1.5544 1.5544
0.9340 0.7841 0.7841 0.7608 0.7608 0.6832 0.6832 0.5577 0.5577 0.5596
0.4389 0.4389 0.1309 0.3529 0.3529 0.3619 0.3139 0.2996 0.2996 0.1682
0.1694 0.1729 0.1862 0.1976 0.2022 0.2733 0.2389 0.2475 0.2475 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.75964911
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403388.00237368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99860756
PAW double counting = 61644.17390180 -60022.57440477
entropy T*S EENTRO = -0.00182890
eigenvalues EBANDS = -2484.56781509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91490298 eV
energy without entropy = -415.91307407 energy(sigma->0) = -415.91429334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.2687198E-01 (-0.7226728E-04)
number of electron 674.0000010 magnetization -0.0661810
augmentation part 200.2231949 magnetization -0.0114054
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.275958 electrons x Angstroem
Tr[quadrupol] -14414.661177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002228 eV
added-field ion interaction -9.743803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12220E-01 rms(broyden)= 0.12219E-01
rms(prec ) = 0.13385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
23.9703 10.7545 2.8747 2.3326 2.3326 2.2282 1.6896 1.6896 1.5567 1.5567
0.9826 0.8074 0.8074 0.7852 0.7852 0.6827 0.6827 0.6314 0.6314 0.5205
0.4456 0.4456 0.1373 0.3827 0.3529 0.3529 0.1681 0.1693 0.1729 0.1862
0.1976 0.2022 0.3310 0.2999 0.2999 0.3059 0.2734 0.2389 0.2474 0.2474
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.90627250
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403392.18039276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98753916
PAW double counting = 61641.84074848 -60020.23367973
entropy T*S EENTRO = -0.00189273
eigenvalues EBANDS = -2480.55973087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94177495 eV
energy without entropy = -415.93988222 energy(sigma->0) = -415.94114404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11448
total energy-change (2. order) :-0.4314900E-01 (-0.6469748E-04)
number of electron 674.0000010 magnetization 0.0088509
augmentation part 200.2215900 magnetization 0.0383905
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.284637 electrons x Angstroem
Tr[quadrupol] -14414.654927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002370 eV
added-field ion interaction -10.050241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94226E-02 rms(broyden)= 0.94221E-02
rms(prec ) = 0.12564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
23.8927 11.4190 2.9213 2.5035 2.2214 2.2214 1.7026 1.7026 1.5465 1.5465
1.1370 0.9764 0.7482 0.7482 0.8085 0.8085 0.6883 0.6883 0.5891 0.5449
0.4882 0.4559 0.4559 0.1370 0.3608 0.3512 0.3512 0.1681 0.1692 0.1729
0.1862 0.1976 0.2021 0.3233 0.2990 0.2990 0.2948 0.2733 0.2388 0.2476
0.2476 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.59969284
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403393.07679929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94916993
PAW double counting = 61641.27332486 -60019.67126445
entropy T*S EENTRO = -0.00198677
eigenvalues EBANDS = -2479.35642207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98492396 eV
energy without entropy = -415.98293718 energy(sigma->0) = -415.98426170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.2232207E-01 (-0.2628767E-04)
number of electron 674.0000010 magnetization 0.0541773
augmentation part 200.2213699 magnetization 0.0626563
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.291570 electrons x Angstroem
Tr[quadrupol] -14414.373824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002487 eV
added-field ion interaction -16.384592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75855E-02 rms(broyden)= 0.75853E-02
rms(prec ) = 0.10249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
23.8211 12.0039 3.0317 2.6863 1.6940 1.6940 2.1989 2.1989 1.8917 1.5637
1.5637 0.9724 0.7751 0.7751 0.7162 0.7162 0.6991 0.6991 0.5845 0.5845
0.5182 0.4577 0.4577 0.1353 0.3701 0.3701 0.3464 0.3464 0.1682 0.1692
0.1730 0.1862 0.1977 0.2020 0.3007 0.3007 0.3074 0.2792 0.2738 0.2388
0.2477 0.2477 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.26522435
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403394.19967379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93095015
PAW double counting = 61641.46616119 -60019.87427371
entropy T*S EENTRO = -0.00204613
eigenvalues EBANDS = -2471.89294909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00724603 eV
energy without entropy = -416.00519991 energy(sigma->0) = -416.00656399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10090
total energy-change (2. order) :-0.8457133E-02 (-0.1513476E-04)
number of electron 674.0000010 magnetization 0.0368288
augmentation part 200.2216004 magnetization 0.0292239
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.299415 electrons x Angstroem
Tr[quadrupol] -14414.385103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002623 eV
added-field ion interaction -17.718792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62521E-02 rms(broyden)= 0.62519E-02
rms(prec ) = 0.81726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5629
23.8225 12.2329 3.2636 2.7282 2.2564 2.2564 1.6949 1.6949 1.9946 1.5837
1.5837 0.9709 0.8210 0.8210 0.6743 0.6743 0.6895 0.6895 0.6480 0.6480
0.5450 0.5650 0.4233 0.4233 0.1352 0.3776 0.3476 0.3476 0.1682 0.1692
0.1730 0.1863 0.1977 0.2020 0.3350 0.3122 0.2990 0.2990 0.2752 0.2617
0.2388 0.2478 0.2478 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.93088859
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403395.94452958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92675279
PAW double counting = 61641.26591629 -60019.68244292
entropy T*S EENTRO = -0.00206962
eigenvalues EBANDS = -2468.80957970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01570316 eV
energy without entropy = -416.01363354 energy(sigma->0) = -416.01501329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8313
total energy-change (2. order) :-0.1568310E-02 (-0.4306655E-05)
number of electron 674.0000010 magnetization 0.0242069
augmentation part 200.2218746 magnetization 0.0176569
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.304426 electrons x Angstroem
Tr[quadrupol] -14414.438524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002711 eV
added-field ion interaction -18.015320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51066E-02 rms(broyden)= 0.51064E-02
rms(prec ) = 0.68495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
14.4689 9.9647 3.4511 2.5477 1.5598 1.5598 2.0379 1.8815 1.6594 1.6594
1.0292 0.8500 0.8500 0.8197 0.5996 0.5996 0.6379 0.5539 0.5539 0.4212
0.4212 0.3778 0.3657 0.3657 0.1618 0.1678 0.1699 0.1773 0.1862 0.2020
0.3170 0.3113 0.3010 0.2930 0.2730 0.2318 0.2511 0.2493 0.2427 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.63427255
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403397.26346838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92762495
PAW double counting = 61640.63105213 -60019.04873786
entropy T*S EENTRO = -0.00207596
eigenvalues EBANDS = -2467.19529990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01727147 eV
energy without entropy = -416.01519552 energy(sigma->0) = -416.01657949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7467
total energy-change (2. order) : 0.1317095E-02 (-0.2988035E-05)
number of electron 674.0000010 magnetization -0.0115473
augmentation part 200.2226199 magnetization -0.0147908
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.306666 electrons x Angstroem
Tr[quadrupol] -14414.498275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002751 eV
added-field ion interaction -18.147851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26642E-02 rms(broyden)= 0.26638E-02
rms(prec ) = 0.32203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
15.9116 9.8064 3.9979 2.4608 2.1595 1.8441 1.8441 1.8645 1.4787 1.4787
0.8554 0.8554 0.9382 0.9382 0.7510 0.5910 0.5910 0.5972 0.5170 0.4705
0.4705 0.3709 0.3709 0.3674 0.3674 0.1511 0.1741 0.1680 0.1694 0.1862
0.2021 0.3182 0.3018 0.3018 0.2948 0.2739 0.2320 0.2504 0.2427 0.2470
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.50170140
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403398.51742669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93341956
PAW double counting = 61640.57948803 -60018.99669032
entropy T*S EENTRO = -0.00203605
eigenvalues EBANDS = -2465.81377130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01595438 eV
energy without entropy = -416.01391833 energy(sigma->0) = -416.01527570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7299
total energy-change (2. order) :-0.1672228E-02 (-0.2282092E-05)
number of electron 674.0000010 magnetization -0.0160284
augmentation part 200.2228238 magnetization -0.0128393
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.310891 electrons x Angstroem
Tr[quadrupol] -14414.540572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002828 eV
added-field ion interaction -18.397894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26161E-02 rms(broyden)= 0.26159E-02
rms(prec ) = 0.30588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
15.9019 10.2432 4.2063 2.4574 1.5212 1.5212 2.1413 1.7932 1.7932 1.8661
1.3232 1.0366 0.8499 0.8499 0.7123 0.7123 0.5950 0.5950 0.6004 0.5422
0.4712 0.1495 0.3799 0.3667 0.3667 0.3738 0.1680 0.1695 0.1739 0.1862
0.2022 0.3185 0.3123 0.2984 0.2984 0.2308 0.2866 0.2727 0.2504 0.2429
0.2464 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.25158153
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403399.48287366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93250066
PAW double counting = 61639.87681749 -60018.29349633
entropy T*S EENTRO = -0.00203147
eigenvalues EBANDS = -2464.59948582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01762661 eV
energy without entropy = -416.01559514 energy(sigma->0) = -416.01694945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7253
total energy-change (2. order) :-0.1125205E-02 (-0.2169861E-05)
number of electron 674.0000010 magnetization 0.0028092
augmentation part 200.2226059 magnetization 0.0069800
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.313845 electrons x Angstroem
Tr[quadrupol] -14414.522927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002882 eV
added-field ion interaction -19.509115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20779E-02 rms(broyden)= 0.20776E-02
rms(prec ) = 0.24966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
16.8521 11.0005 4.3469 2.4644 1.9021 1.9021 2.0595 2.0595 1.8044 1.4236
1.4236 0.9889 0.8451 0.8451 0.7650 0.7650 0.6034 0.6034 0.6126 0.5223
0.4578 0.4578 0.1498 0.3804 0.3804 0.3754 0.3607 0.1680 0.1739 0.1695
0.1861 0.2022 0.3161 0.3135 0.2308 0.2966 0.3005 0.2810 0.2719 0.2504
0.2428 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.14030655
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403400.24047886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93269831
PAW double counting = 61639.70868182 -60018.12348079
entropy T*S EENTRO = -0.00203217
eigenvalues EBANDS = -2462.73380767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01875181 eV
energy without entropy = -416.01671964 energy(sigma->0) = -416.01807442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6714
total energy-change (2. order) :-0.5067433E-03 (-0.1037242E-05)
number of electron 674.0000010 magnetization 0.0082956
augmentation part 200.2223004 magnetization 0.0091118
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.315375 electrons x Angstroem
Tr[quadrupol] -14414.492948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002910 eV
added-field ion interaction -20.545162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10658E-02 rms(broyden)= 0.10653E-02
rms(prec ) = 0.14372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
16.8091 11.5953 4.6217 2.4462 2.2553 2.2553 1.9176 1.9176 1.8477 1.4282
1.4282 0.8664 0.8664 0.9236 0.9236 0.7284 0.7284 0.5923 0.5923 0.6184
0.5283 0.4654 0.1465 0.3848 0.3848 0.3773 0.3591 0.1737 0.1680 0.1695
0.1862 0.2022 0.2290 0.3227 0.3178 0.2428 0.2484 0.2458 0.2458 0.2717
0.2782 0.2877 0.3005 0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.10423155
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403400.75832210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93375378
PAW double counting = 61639.85525583 -60018.26843087
entropy T*S EENTRO = -0.00203663
eigenvalues EBANDS = -2461.18307111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01925856 eV
energy without entropy = -416.01722192 energy(sigma->0) = -416.01857968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6517
total energy-change (2. order) :-0.6123826E-03 (-0.9875351E-06)
number of electron 674.0000010 magnetization 0.0027559
augmentation part 200.2223590 magnetization 0.0023082
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.316902 electrons x Angstroem
Tr[quadrupol] -14414.463366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002938 eV
added-field ion interaction -21.590163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64401E-03 rms(broyden)= 0.64318E-03
rms(prec ) = 0.76994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
11.5720 11.5720 4.9962 2.4046 2.2241 2.2241 1.4581 1.4581 1.5434 1.5434
0.9806 0.9806 0.9814 0.7425 0.7425 0.6055 0.6055 0.6639 0.5941 0.4112
0.4009 0.3814 0.3814 0.1428 0.3642 0.1694 0.1681 0.1736 0.1861 0.3172
0.3047 0.3041 0.2700 0.2700 0.2760 0.2729 0.2362 0.2426 0.2441 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.05920244
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403401.22728526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93410486
PAW double counting = 61639.74987889 -60018.16140624
entropy T*S EENTRO = -0.00203415
eigenvalues EBANDS = -2459.67169246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01987094 eV
energy without entropy = -416.01783679 energy(sigma->0) = -416.01919289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) :-0.3025920E-03 (-0.2363693E-06)
number of electron 674.0000010 magnetization 0.0028134
augmentation part 200.2224461 magnetization 0.0032019
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.317572 electrons x Angstroem
Tr[quadrupol] -14414.423628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002950 eV
added-field ion interaction -22.583333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55953E-03 rms(broyden)= 0.55860E-03
rms(prec ) = 0.68769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
11.6596 11.6596 5.1035 2.4395 2.3194 2.3194 1.4526 1.4526 1.5579 1.5579
0.9965 0.9965 1.0245 0.7793 0.7589 0.7589 0.6256 0.6256 0.5875 0.4321
0.4321 0.1384 0.3783 0.3783 0.3632 0.3632 0.1861 0.1693 0.1682 0.1732
0.3138 0.3058 0.3032 0.2685 0.2685 0.2762 0.2730 0.2362 0.2474 0.2423
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.06602001
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403401.40844155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93396821
PAW double counting = 61639.70730828 -60018.11864101
entropy T*S EENTRO = -0.00203347
eigenvalues EBANDS = -2458.49771498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02017353 eV
energy without entropy = -416.01814006 energy(sigma->0) = -416.01949571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.2176730E-03 (-0.1670210E-06)
number of electron 674.0000010 magnetization -0.0032672
augmentation part 200.2224901 magnetization -0.0031577
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.318079 electrons x Angstroem
Tr[quadrupol] -14414.382508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002960 eV
added-field ion interaction -23.568399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38952E-03 rms(broyden)= 0.38820E-03
rms(prec ) = 0.46600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3349
11.5079 11.5079 5.4157 2.7783 2.3391 2.3391 1.4640 1.4640 1.5444 1.5444
1.3370 0.9584 0.9584 0.9450 0.7553 0.7553 0.6302 0.6302 0.5931 0.5561
0.1369 0.4217 0.3979 0.3720 0.3720 0.3697 0.1693 0.1682 0.1732 0.1861
0.3316 0.2227 0.3186 0.3036 0.3021 0.2759 0.2737 0.2583 0.2583 0.2406
0.2465 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.08094439
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403401.58145620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93404366
PAW double counting = 61639.74320768 -60018.15447984
entropy T*S EENTRO = -0.00203478
eigenvalues EBANDS = -2457.33997711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02039120 eV
energy without entropy = -416.01835642 energy(sigma->0) = -416.01971294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6223
total energy-change (2. order) :-0.2119534E-03 (-0.3169575E-06)
number of electron 674.0000010 magnetization -0.0042608
augmentation part 200.2226334 magnetization -0.0030427
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.316309 electrons x Angstroem
Tr[quadrupol] -14415.108418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002927 eV
added-field ion interaction -9.281062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18295E-02 rms(broyden)= 0.18291E-02
rms(prec ) = 0.26913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
11.5349 11.5349 5.4275 2.8381 2.3390 2.3390 1.4586 1.4586 1.5149 1.5149
1.5694 0.9901 0.9901 0.9594 0.7606 0.7606 0.6808 0.6808 0.0466 0.5777
0.5777 0.5621 0.4104 0.3881 0.3881 0.1694 0.1683 0.1726 0.1861 0.3685
0.2113 0.3401 0.3223 0.3223 0.3034 0.2989 0.2758 0.2734 0.2618 0.2373
0.2479 0.2443 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.36831471
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403401.73077664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93391807
PAW double counting = 61639.72911827 -60018.14047868
entropy T*S EENTRO = -0.00203001
eigenvalues EBANDS = -2471.47802988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02060316 eV
energy without entropy = -416.01857315 energy(sigma->0) = -416.01992649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3017
total energy-change (2. order) :-0.2674188E-04 (-0.3345504E-07)
number of electron 674.0000010 magnetization -0.0035698
augmentation part 200.2226522 magnetization -0.0021512
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.315676 electrons x Angstroem
Tr[quadrupol] -14415.442271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002915 eV
added-field ion interaction -2.669476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17399E-02 rms(broyden)= 0.17396E-02
rms(prec ) = 0.25812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
11.6366 11.6366 5.4298 2.8638 2.3549 2.3549 1.4506 1.4506 1.5291 1.5291
1.6003 1.1631 0.8550 0.8550 0.8940 0.8940 0.0447 0.6541 0.6541 0.5987
0.5987 0.5711 0.4337 0.4337 0.1693 0.1682 0.1726 0.1861 0.3797 0.3797
0.3537 0.3537 0.2127 0.3282 0.3175 0.3017 0.3006 0.2744 0.2741 0.2374
0.2495 0.2495 0.2444 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97991231
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403401.70410477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93377780
PAW double counting = 61639.74388936 -60018.15539967
entropy T*S EENTRO = -0.00202947
eigenvalues EBANDS = -2478.11603646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02062990 eV
energy without entropy = -416.01860043 energy(sigma->0) = -416.01995341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2351
total energy-change (2. order) : 0.2775887E-05 (-0.3837241E-08)
number of electron 674.0000010 magnetization -0.0035698
augmentation part 200.2226522 magnetization -0.0021512
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.315600 electrons x Angstroem
Tr[quadrupol] -14415.585991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002914 eV
added-field ion interaction 0.156064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80545344
Ewald energy TEWEN = 353434.34872768
-Hartree energ DENC = -403401.70518087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93377764
PAW double counting = 61639.74907653 -60018.16064338
entropy T*S EENTRO = -0.00203042
eigenvalues EBANDS = -2480.94044106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02062712 eV
energy without entropy = -416.01859670 energy(sigma->0) = -416.01995032
--------------------------------------------------------------------------------------------------------
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 -73.7673 2 -73.7572 3 -73.7611 4 -73.7682 5 -73.7677
6 -73.7693 7 -73.7659 8 -73.7720 9 -73.7748 10 -73.7566
11 -73.7668 12 -73.7551 13 -73.7708 14 -73.7640 15 -73.7717
16 -73.7624 17 -74.2794 18 -74.2918 19 -74.2769 20 -74.2804
21 -74.2765 22 -74.2905 23 -74.2798 24 -74.2978 25 -74.2833
26 -74.2787 27 -74.2843 28 -74.2789 29 -74.2897 30 -74.2855
31 -74.2854 32 -74.2920 33 -74.3051 34 -74.2798 35 -74.3051
36 -74.2857 37 -74.2749 38 -74.2697 39 -74.2791 40 -74.2811
41 -74.2821 42 -74.2792 43 -74.2846 44 -74.2803 45 -74.2717
46 -74.2802 47 -74.3040 48 -74.2708 49 -73.7845 50 -73.7454
51 -73.7937 52 -73.7609 53 -73.8174 54 -73.7401 55 -73.7801
56 -73.7681 57 -73.7634 58 -73.7635 59 -73.7628 60 -73.7588
61 -73.7763 62 -73.7907 63 -73.7517 64 -73.7691 65 -39.0944
66 -41.3625 67 -39.9502 68 -40.3116 69 -76.4147 70 -76.2723
71 -77.1063 72 -76.8446 73 -95.1728
E-fermi : -0.1153 XC(G=0): -5.1401 alpha+bet : -5.3836
Fermi energy: -0.1152565223
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7150 1.00000
2 -21.4531 1.00000
3 -21.0194 1.00000
4 -20.8226 1.00000
5 -11.1002 1.00000
6 -10.0707 1.00000
7 -9.7111 1.00000
8 -8.8614 1.00000
9 -8.3518 1.00000
10 -7.8785 1.00000
11 -7.8763 1.00000
12 -7.8738 1.00000
13 -7.8727 1.00000
14 -7.8701 1.00000
15 -7.8662 1.00000
16 -7.3158 1.00000
17 -7.2236 1.00000
18 -7.1882 1.00000
19 -7.0229 1.00000
20 -6.9452 1.00000
21 -6.9441 1.00000
22 -6.9407 1.00000
23 -6.8036 1.00000
24 -6.8019 1.00000
25 -6.8008 1.00000
26 -6.7954 1.00000
27 -6.7894 1.00000
28 -6.7846 1.00000
29 -6.7806 1.00000
30 -6.7791 1.00000
31 -6.7778 1.00000
32 -6.4524 1.00000
33 -6.3412 1.00000
34 -6.3388 1.00000
35 -6.3357 1.00000
36 -6.0568 1.00000
37 -6.0454 1.00000
38 -6.0412 1.00000
39 -6.0386 1.00000
40 -6.0341 1.00000
41 -6.0331 1.00000
42 -6.0302 1.00000
43 -6.0297 1.00000
44 -6.0273 1.00000
45 -6.0266 1.00000
46 -6.0235 1.00000
47 -6.0220 1.00000
48 -6.0208 1.00000
49 -6.0167 1.00000
50 -6.0163 1.00000
51 -5.9397 1.00000
52 -5.9348 1.00000
53 -5.9298 1.00000
54 -5.8762 1.00000
55 -5.8712 1.00000
56 -5.8696 1.00000
57 -5.8674 1.00000
58 -5.8662 1.00000
59 -5.8624 1.00000
60 -5.7080 1.00000
61 -5.7009 1.00000
62 -5.6762 1.00000
63 -5.6746 1.00000
64 -5.6729 1.00000
65 -5.6662 1.00000
66 -5.5589 1.00000
67 -5.5547 1.00000
68 -5.5479 1.00000
69 -5.5460 1.00000
70 -5.5444 1.00000
71 -5.5420 1.00000
72 -5.4799 1.00000
73 -5.2319 1.00000
74 -5.2027 1.00000
75 -5.2007 1.00000
76 -5.1984 1.00000
77 -5.1968 1.00000
78 -5.1915 1.00000
79 -5.1452 1.00000
80 -5.1056 1.00000
81 -5.0986 1.00000
82 -5.0608 1.00000
83 -5.0492 1.00000
84 -5.0432 1.00000
85 -5.0364 1.00000
86 -5.0336 1.00000
87 -5.0322 1.00000
88 -5.0107 1.00000
89 -4.9995 1.00000
90 -4.9966 1.00000
91 -4.9934 1.00000
92 -4.9926 1.00000
93 -4.9912 1.00000
94 -4.9489 1.00000
95 -4.6067 1.00000
96 -4.5996 1.00000
97 -4.5883 1.00000
98 -4.5837 1.00000
99 -4.5807 1.00000
100 -4.5759 1.00000
101 -4.5417 1.00000
102 -4.5352 1.00000
103 -4.5328 1.00000
104 -4.5279 1.00000
105 -4.5264 1.00000
106 -4.5253 1.00000
107 -4.5242 1.00000
108 -4.5221 1.00000
109 -4.5211 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71174
E6 (eV) : -19.9412
E8 (eV) : -17.7705
% 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 388986.33081388296.12077************ -479.03598 -163.37691 32.97055
Hartree399285.48211398735.96655************ -301.66964 -153.52304 55.32067
E(xc) -2991.17098 -2991.56321 -3010.13608 -0.70577 -0.13482 -0.03021
Local ************************806288.00298 757.27177 308.27205 -97.83878
n-local 305.49781 304.32772 240.51528 -0.86609 2.15177 -0.08782
augment 3336.24530 3336.42207 3451.50998 0.91393 -0.22174 0.09686
Kinetic 9861.05879 9853.10931 10178.41032 25.98519 3.50202 8.08183
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68475 -39.61431 -26.71322 0.02161 0.01785 -0.01614
-------------------------------------------------------------------------------------
Total -66.98374 -64.92538 7.02425 1.91502 -3.31281 -1.50304
in kB -34.70139 -33.63505 3.63896 0.99209 -1.71623 -0.77866
external pressure = -21.57 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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-.222E+03 0.251E+03 -.160E+04 0.252E+03 -.284E+03 0.158E+04 -.301E+02 0.305E+02 0.173E+02 -.711E-03 0.812E-03 -.175E-01
0.252E+03 -.330E+02 -.163E+04 -.297E+03 0.424E+02 0.162E+04 0.459E+02 -.105E+02 0.206E+01 0.585E-03 0.523E-04 -.184E-01
-.119E+03 -.873E+02 -.173E+04 0.123E+03 0.940E+02 0.174E+04 -.535E+01 -.508E+01 -.894E+01 -.110E-03 0.641E-04 -.182E-01
-----------------------------------------------------------------------------------------------
-.564E+02 -.285E+02 -.153E+02 0.256E-12 0.142E-12 -.932E-11 0.564E+02 0.285E+02 0.108E+02 -.137E-02 0.153E-02 0.447E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00189 6.36630 0.01985 0.002942 -0.002568 -0.004961
9.61863 8.76669 0.01564 0.001155 -0.001974 0.004801
8.23257 6.36700 0.01945 -0.001196 -0.002105 -0.016194
6.84452 8.76728 0.02598 0.000303 -0.002132 -0.008101
12.38693 3.96475 0.02100 0.005470 -0.001200 -0.005233
11.00387 1.56244 0.03029 0.000721 -0.001710 0.001266
9.61805 3.96459 0.02256 -0.000222 -0.002864 -0.012550
2.68900 1.56529 0.02147 -0.000404 0.000565 0.004250
15.15981 8.76654 0.03054 0.004228 -0.002246 -0.003058
13.77181 6.36767 0.01651 0.003498 -0.001895 -0.003325
12.38719 8.76597 0.02233 0.003207 -0.001986 0.003986
5.45877 6.36672 0.01607 0.002303 -0.002724 -0.007246
8.23093 1.56229 0.02646 0.001274 0.001518 -0.002373
6.84681 3.96357 0.02014 -0.001363 0.000096 -0.008763
5.45994 1.56327 0.02600 0.001548 -0.001180 -0.005313
4.07331 3.96394 0.01699 0.001557 0.001804 -0.011151
12.38782 7.16144 2.31765 0.003449 -0.002841 -0.006187
11.00398 4.75795 2.31725 0.001905 -0.002488 -0.017660
9.61880 7.16442 2.31390 0.001300 -0.005435 -0.011449
13.77390 4.76050 2.30784 0.002843 -0.001605 -0.002476
11.00380 9.56082 2.32321 0.002034 0.001830 -0.004490
4.07815 2.36203 2.32062 -0.000991 0.003745 -0.012681
8.23526 9.56597 2.31457 -0.005479 -0.004469 -0.004494
12.39368 2.35810 2.32211 -0.004627 0.009472 0.003848
8.23260 4.76034 2.31110 -0.004456 -0.001594 -0.011937
6.84375 7.16161 2.31248 0.002688 -0.002392 -0.006111
5.45904 4.75902 2.30688 0.003510 0.003119 -0.010879
15.16008 7.15938 2.31611 0.000935 0.001298 -0.005597
9.61931 2.35572 2.32103 -0.003390 0.007911 -0.001202
13.77323 9.56084 2.32624 0.004716 -0.001093 -0.004071
6.84590 2.35916 2.32188 0.004550 0.005240 -0.009428
16.54732 9.55577 2.33379 0.001025 0.002049 -0.007312
5.46162 3.15335 4.57461 0.005181 0.000378 -0.010807
4.06921 5.55322 4.55330 0.000481 0.004324 0.005691
2.68509 3.15296 4.57501 -0.001542 0.002607 -0.000015
12.38437 5.55117 4.56900 0.003548 0.001106 -0.011157
6.84606 0.75636 4.58680 0.003625 0.003405 -0.005219
11.00236 7.95748 4.58086 0.002447 0.004426 -0.012398
4.07344 0.75920 4.58235 0.000206 -0.002305 -0.005988
13.77409 7.96231 4.57652 0.000746 0.000740 -0.004262
9.62296 5.55371 4.56433 -0.001179 -0.005535 -0.014784
8.24112 3.15134 4.56986 -0.018989 0.006104 -0.008782
6.84666 5.55649 4.55373 -0.005416 -0.012035 -0.012192
11.00666 3.14574 4.57816 -0.002245 0.009064 -0.010455
8.23118 7.97283 4.56090 0.001106 0.008423 -0.023120
1.30105 0.75568 4.58649 -0.001157 0.001597 -0.010664
5.45956 7.95289 4.58815 0.001570 0.002359 -0.015859
9.61910 0.75266 4.59023 -0.004275 0.005099 -0.007236
6.84746 3.93992 6.84061 -0.045186 -0.013061 -0.114701
5.45527 1.54364 6.88604 0.008880 0.010053 -0.014986
4.05214 3.94292 6.84433 0.017665 -0.009430 -0.026337
8.23159 1.54804 6.88810 -0.000498 0.003890 -0.023745
5.45614 6.35178 6.84379 0.003111 0.014431 -0.045194
15.15441 8.75448 6.89196 0.000664 0.001512 -0.012262
13.75497 6.36011 6.84201 0.001136 -0.001624 -0.000793
12.38509 8.75533 6.88681 -0.000101 0.010881 -0.013840
2.68015 1.54597 6.88604 0.006272 0.004796 -0.019562
12.37942 3.95022 6.87793 -0.000966 0.004805 -0.015337
10.99970 1.54870 6.89283 -0.002549 0.004943 -0.023409
9.62638 3.94726 6.86889 0.049847 -0.009235 -0.145340
9.61736 8.75876 6.88100 -0.004899 -0.009421 -0.016748
8.24605 6.37544 6.81765 0.021229 0.150754 -0.315922
6.84690 8.75831 6.88521 -0.001335 -0.010081 -0.016035
11.00295 6.35551 6.87829 -0.023918 -0.012305 -0.026156
8.23391 3.88392 9.49684 -0.801203 2.790487 -0.995236
8.14507 5.41224 8.75031 2.620967 3.116446 -3.925963
5.53473 4.86945 9.55950 1.157088 -0.448219 0.513887
4.71315 6.15764 9.54175 -0.085162 0.923705 0.387087
7.78462 4.88797 9.38070 -1.900444 -5.035095 3.771800
4.71582 5.24850 9.24654 -1.103927 -0.317727 -0.692232
8.60239 3.35814 10.88093 -0.310998 -1.591519 0.630692
6.35006 4.58991 11.45699 1.007664 -1.190923 0.289182
7.79812 4.34943 11.59445 -0.632476 1.590036 1.184490
-----------------------------------------------------------------------------------
total drift: -0.000198 -0.000271 -0.001540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.7323685163 eV
energy without entropy= -453.7303380979 energy(sigma->0) = -453.73169171
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
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 7.197 7.835
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 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
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 7.197 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 7.198 7.837
37 0.365 0.272 7.198 7.835
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 7.836
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 7.801
50 0.375 0.213 7.205 7.793
51 0.366 0.212 7.210 7.789
52 0.375 0.215 7.203 7.793
53 0.365 0.216 7.210 7.790
54 0.374 0.213 7.205 7.793
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.212 7.804
61 0.376 0.216 7.201 7.793
62 0.384 0.225 7.224 7.832
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.203 7.793
65 1.015 0.613 0.308 1.936
66 1.296 0.849 0.434 2.580
67 1.193 0.686 0.376 2.255
68 1.203 0.662 0.371 2.236
69 0.148 0.646 0.000 0.794
70 0.147 0.644 0.000 0.791
71 0.154 0.627 0.000 0.782
72 0.155 0.621 0.000 0.776
73 0.526 0.682 0.107 1.315
--------------------------------------------------
tot 29.53 21.64 462.46 513.63
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 -0.000 -0.000 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 -0.000 0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 0.000 -0.000 0.000
68 0.000 0.000 0.000 0.000
69 0.000 -0.000 -0.000 -0.000
70 0.000 -0.000 0.000 0.000
71 0.000 0.000 0.000 0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5849.890
User time (sec): 4683.277
System time (sec): 1166.613
Elapsed time (sec): 5854.965
Maximum memory used (kb): 216556.
Average memory used (kb): N/A
Minor page faults: 186662
Major page faults: 0
Voluntary context switches: 3439