iterations/neb1_max2_image03_iter11_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 09:35:08
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
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 12 2.77 9 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 28 2.80
17 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 10 2.77 16 2.77 3 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 19 2.77 40 2.77 21 2.77 30 2.77 38 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 17 2.77 24 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.495 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 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 24 2.77 28 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 38 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 31 2.77 23 2.77 39 2.77 24 2.77 21 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 2.78 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 42 2.77 31 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 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- 43 2.76 34 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 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- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 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 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.158- 22 2.76 31 2.76 49 2.77 39 2.77 37 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 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 33 2.77 47 2.77 40 2.78
43 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 44 2.76 22 2.76 51 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.78 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 39 2.77 38 2.77 42 2.77 48 2.77
31 2.77 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 45 2.77 19 2.77 40 2.77 37 2.77 39 2.77
36 2.78 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 22 2.77 37 2.77 46 2.77 23 2.77
38 2.77 50 2.80 61 2.80 57 2.81
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 2.78
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 38 2.77 42 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 48 2.77 44 2.77 37 2.77 41 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 47 2.77 38 2.77
43 2.78 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 48 2.77 45 2.77 40 2.77 46 2.77 34 2.77
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 40 2.77 32 2.77 42 2.77 44 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 2.72 52 2.77 33 2.77 50 2.77 42 2.78 60 2.78 53 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 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 2.77 50 2.78 55 2.78 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.77 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.236- 47 2.77 54 2.77 63 2.78 49 2.79 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 2.77 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 58 2.78 40 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81
35 2.82
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 0.912 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 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.664 0.235- 66 2.14 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.79 53 2.79
60 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80
45 2.82
64 0.662 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 0.551 0.391 0.325- 69 1.29 71 1.50 66 1.80
66 0.453 0.563 0.300- 69 0.98 65 1.80 62 2.14 49 2.72
67 0.249 0.504 0.329- 70 1.00 68 1.58
68 0.103 0.643 0.328- 70 0.99 67 1.58
69 0.441 0.514 0.326- 66 0.98 65 1.29
70 0.150 0.545 0.318- 68 0.99 67 1.00
71 0.610 0.353 0.372- 65 1.50
72 0.326 0.489 0.394-
73 0.469 0.450 0.402-
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)
0.660795420 0.663074470 0.000687230
0.411027610 0.913065240 0.000521070
0.410996540 0.663143890 0.000698130
0.160800390 0.913127940 0.000895450
0.910780790 0.412941090 0.000730170
0.911154800 0.162738790 0.001040320
0.661068510 0.412929210 0.000793920
0.161058780 0.163020260 0.000740450
0.910829290 0.913049770 0.001036930
0.910559300 0.663202380 0.000570710
0.660791600 0.912978330 0.000752860
0.160795630 0.663125670 0.000559920
0.661054360 0.162700420 0.000910370
0.411178950 0.412800700 0.000693700
0.411054030 0.162825930 0.000907910
0.160975800 0.412835120 0.000615700
0.744400450 0.745886490 0.079778590
0.744779030 0.495557840 0.079776190
0.494520690 0.746190380 0.079653020
0.994440540 0.495806710 0.079434380
0.494643350 0.995768290 0.079956540
0.244883870 0.246036820 0.079931300
0.244661390 0.996334710 0.079661300
0.995111820 0.245582300 0.079925100
0.494714270 0.495758800 0.079552740
0.244331870 0.745900300 0.079578130
0.244613510 0.495613760 0.079397100
0.994536030 0.745678940 0.079706790
0.744982480 0.245341630 0.079886880
0.744397470 0.995772650 0.080070900
0.494626780 0.245730000 0.079934280
0.994868560 0.995300300 0.080311720
0.328480840 0.328488010 0.157543130
0.077826020 0.578372200 0.156724710
0.077994890 0.328384030 0.157484320
0.827968350 0.578161250 0.157293290
0.578091430 0.078756010 0.157897630
0.577996560 0.828775340 0.157701890
0.327885550 0.079121820 0.157754790
0.827742240 0.829339180 0.157525600
0.578801990 0.578453990 0.157113180
0.579337090 0.328155930 0.157262040
0.328187160 0.578832810 0.156701260
0.829125970 0.327524460 0.157571310
0.327152130 0.830520850 0.156976660
0.078005830 0.078772440 0.157897980
0.078227920 0.828446220 0.157895420
0.828466110 0.078401750 0.158004870
0.412418850 0.410350820 0.235363360
0.411647050 0.160678500 0.237064010
0.159889190 0.410798900 0.235659560
0.661919630 0.161139750 0.237066130
0.161310930 0.661787950 0.235512980
0.910983710 0.911831740 0.237230570
0.909493910 0.662444730 0.235515180
0.661197490 0.911852840 0.237070820
0.161219670 0.161070810 0.237065700
0.910949290 0.411440680 0.236782170
0.911568560 0.161280610 0.237297050
0.662939870 0.411235360 0.236373110
0.411344430 0.912350100 0.236890060
0.411912080 0.664134440 0.234724300
0.161446920 0.912308950 0.237023580
0.661501660 0.662015870 0.236823770
0.551114770 0.391274800 0.324600440
0.453016300 0.563005350 0.300244720
0.249244410 0.504269420 0.329082500
0.103436690 0.642927610 0.328209690
0.440997900 0.513570620 0.326173300
0.150488330 0.544712460 0.318181420
0.610444000 0.352633700 0.372061240
0.325922350 0.488801890 0.393807070
0.469032150 0.450076090 0.401900750
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)
0.66079542 0.66307447 0.00068723
0.41102761 0.91306524 0.00052107
0.41099654 0.66314389 0.00069813
0.16080039 0.91312794 0.00089545
0.91078079 0.41294109 0.00073017
0.91115480 0.16273879 0.00104032
0.66106851 0.41292921 0.00079392
0.16105878 0.16302026 0.00074045
0.91082929 0.91304977 0.00103693
0.91055930 0.66320238 0.00057071
0.66079160 0.91297833 0.00075286
0.16079563 0.66312567 0.00055992
0.66105436 0.16270042 0.00091037
0.41117895 0.41280070 0.00069370
0.41105403 0.16282593 0.00090791
0.16097580 0.41283512 0.00061570
0.74440045 0.74588649 0.07977859
0.74477903 0.49555784 0.07977619
0.49452069 0.74619038 0.07965302
0.99444054 0.49580671 0.07943438
0.49464335 0.99576829 0.07995654
0.24488387 0.24603682 0.07993130
0.24466139 0.99633471 0.07966130
0.99511182 0.24558230 0.07992510
0.49471427 0.49575880 0.07955274
0.24433187 0.74590030 0.07957813
0.24461351 0.49561376 0.07939710
0.99453603 0.74567894 0.07970679
0.74498248 0.24534163 0.07988688
0.74439747 0.99577265 0.08007090
0.49462678 0.24573000 0.07993428
0.99486856 0.99530030 0.08031172
0.32848084 0.32848801 0.15754313
0.07782602 0.57837220 0.15672471
0.07799489 0.32838403 0.15748432
0.82796835 0.57816125 0.15729329
0.57809143 0.07875601 0.15789763
0.57799656 0.82877534 0.15770189
0.32788555 0.07912182 0.15775479
0.82774224 0.82933918 0.15752560
0.57880199 0.57845399 0.15711318
0.57933709 0.32815593 0.15726204
0.32818716 0.57883281 0.15670126
0.82912597 0.32752446 0.15757131
0.32715213 0.83052085 0.15697666
0.07800583 0.07877244 0.15789798
0.07822792 0.82844622 0.15789542
0.82846611 0.07840175 0.15800487
0.41241885 0.41035082 0.23536336
0.41164705 0.16067850 0.23706401
0.15988919 0.41079890 0.23565956
0.66191963 0.16113975 0.23706613
0.16131093 0.66178795 0.23551298
0.91098371 0.91183174 0.23723057
0.90949391 0.66244473 0.23551518
0.66119749 0.91185284 0.23707082
0.16121967 0.16107081 0.23706570
0.91094929 0.41144068 0.23678217
0.91156856 0.16128061 0.23729705
0.66293987 0.41123536 0.23637311
0.41134443 0.91235010 0.23689006
0.41191208 0.66413444 0.23472430
0.16144692 0.91230895 0.23702358
0.66150166 0.66201587 0.23682377
0.55111477 0.39127480 0.32460044
0.45301630 0.56300535 0.30024472
0.24924441 0.50426942 0.32908250
0.10343669 0.64292761 0.32820969
0.44099790 0.51357062 0.32617330
0.15048833 0.54471246 0.31818142
0.61044400 0.35263370 0.37206124
0.32592235 0.48880189 0.39380707
0.46903215 0.45007609 0.40190075
position of ions in cartesian coordinates (Angst):
11.00189169 6.36653365 0.01996569
9.61855234 8.76682912 0.01513834
8.23278157 6.36720019 0.02028236
6.84465600 8.76743114 0.02601498
12.38685257 3.96486890 0.02121320
11.00401545 1.56254241 0.03022381
9.61825188 3.96475483 0.02306529
2.68933695 1.56524496 0.02151186
15.15971733 8.76668058 0.03012532
13.77170767 6.36776178 0.01658050
12.38717869 8.76599465 0.02187240
5.45872835 6.36702525 0.01626703
8.23096443 1.56217400 0.02644844
6.84703918 3.96352094 0.02015366
5.45993178 1.56337909 0.02637698
4.07325294 3.96385142 0.01788757
12.38787644 7.16165627 2.31776047
11.00438957 4.75811663 2.31769074
9.61916938 7.16457408 2.31411235
13.77374112 4.76050616 2.30776033
11.00405175 9.56090546 2.32293034
4.07889534 2.36233148 2.32219706
8.23566693 9.56634396 2.31435291
12.39407724 2.35796739 2.32201693
8.23306085 4.76004615 2.31119898
6.84374316 7.16178887 2.31193662
5.45941496 4.75865355 2.30667726
15.15995381 7.15966347 2.31567450
9.61958437 2.35565659 2.32090655
13.77307463 9.56094733 2.32625278
6.84606891 2.35938553 2.32228364
16.54740385 9.55641204 2.33324918
5.46279048 3.15398958 4.57700792
4.06902611 5.55326172 4.55323085
2.68510164 3.15299121 4.57529935
12.38460897 5.55123628 4.56974947
6.84582123 0.75617870 4.58730700
11.00246345 7.95751658 4.58162028
4.07384176 0.75969103 4.58315715
13.77449419 7.96293031 4.57649863
9.62374949 5.55404703 4.56451684
8.24216752 3.15080110 4.56884158
6.84730815 5.55768428 4.55254957
11.00805108 3.14473802 4.57782662
8.23105273 7.97427616 4.56055060
1.30151377 0.75633645 4.58731717
5.45975455 7.95435652 4.58724279
9.61973620 0.75277725 4.59042258
6.84720504 3.93999833 6.83787330
5.45460236 1.54276046 6.88728129
4.04991812 3.94430058 6.84647863
8.23190610 1.54718917 6.88734288
5.45702584 6.35418108 6.84222013
15.15467728 8.75498562 6.89212026
13.75569580 6.36048717 6.84228404
12.38543965 8.75518822 6.88747914
2.68031404 1.54652724 6.88733039
12.38040326 3.95046266 6.87909316
11.00051942 1.54854164 6.89405166
9.62960969 3.94849127 6.86720898
9.61810055 8.75996268 6.88222762
8.24842313 6.37671099 6.81930707
6.84728398 8.75956757 6.88610670
11.00385341 6.35636946 6.88030174
8.27916575 3.75683923 9.43042572
8.14353750 5.40571635 8.72283331
5.55873949 4.84176118 9.56064037
4.71082865 6.17309284 9.53528314
7.73625180 4.93106699 9.47612109
4.68803474 5.23007650 9.24393770
8.72273796 3.38582530 10.80927643
6.32311660 4.69324913 11.44104525
7.69508600 4.32142195 11.67618617
--------------------------------------------------------------------------------------------------------
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 4615 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4218429E+04 (-0.2537656E+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] -14394.615353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741754
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403738.99025891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95881502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00030103
eigenvalues EBANDS = 2479.31083318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.42901046 eV
energy without entropy = 4218.42931148 energy(sigma->0) = 4218.42911080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4321055E+04 (-0.3918259E+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] -14394.615353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741754
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403738.99025891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95881502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00054048
eigenvalues EBANDS = -1841.74473050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.62571172 eV
energy without entropy = -102.62625220 energy(sigma->0) = -102.62589188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3231597E+03 (-0.3016156E+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] -14394.615353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741754
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403738.99025891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95881502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00934521
eigenvalues EBANDS = -2164.91319748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.78537397 eV
energy without entropy = -425.79471918 energy(sigma->0) = -425.78848904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.8543751E+01 (-0.8440533E+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] -14394.615353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741754
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403738.99025891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95881502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01193567
eigenvalues EBANDS = -2173.45953887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.32912490 eV
energy without entropy = -434.34106057 energy(sigma->0) = -434.33310345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2910259E+00 (-0.2902821E+00)
number of electron 674.0000009 magnetization 69.8646656
augmentation part 188.2215785 magnetization 53.6742168
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14394.615353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97548E+01 rms(broyden)= 0.97544E+01
rms(prec ) = 0.98345E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741754
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403738.99025891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95881502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01177323
eigenvalues EBANDS = -2173.75040227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.62015075 eV
energy without entropy = -434.63192397 energy(sigma->0) = -434.62407516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9682
total energy-change (2. order) : 0.4472850E+02 (-0.1098211E+02)
number of electron 674.0000009 magnetization 67.5663764
augmentation part 199.8948413 magnetization 51.6513802
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.930498 electrons x Angstroem
Tr[quadrupol] -14381.591121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025330 eV
added-field ion interaction 10.615224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76442E+01 rms(broyden)= 0.76433E+01
rms(prec ) = 0.83647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
0.7938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.24219748
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -402892.52234370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36733403
PAW double counting = 51873.06400960 -50164.96599580
entropy T*S EENTRO = 0.00004694
eigenvalues EBANDS = -2900.71748440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.89165492 eV
energy without entropy = -389.89170186 energy(sigma->0) = -389.89167057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.4317805E+03 (-0.4224676E+02)
number of electron 674.0000008 magnetization 66.1793983
augmentation part 181.2499179 magnetization 45.7465978
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.873823 electrons x Angstroem
Tr[quadrupol] -14391.566800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.382292 eV
added-field ion interaction -304.015237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14839E+02 rms(broyden)= 0.14839E+02
rms(prec ) = 0.20423E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5355
0.9376 0.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1048.25477414
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403714.68596895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.97593997
PAW double counting = 54963.26066992 -53280.52365207
entropy T*S EENTRO = -0.00256477
eigenvalues EBANDS = -2160.59192774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -821.67214856 eV
energy without entropy = -821.66958379 energy(sigma->0) = -821.67129363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9970
total energy-change (2. order) : 0.3373515E+03 (-0.1083951E+02)
number of electron 674.0000009 magnetization 62.8291294
augmentation part 194.9516225 magnetization 51.7174676
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.497381 electrons x Angstroem
Tr[quadrupol] -14398.729137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065595 eV
added-field ion interaction 61.758503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87128E+01 rms(broyden)= 0.87124E+01
rms(prec ) = 0.98338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5968
1.3185 0.3291 0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.34521219
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403533.67668559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.93752291
PAW double counting = 56653.90067826 -54993.77595686
entropy T*S EENTRO = 0.00790346
eigenvalues EBANDS = -2347.69992310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.32066780 eV
energy without entropy = -484.32857126 energy(sigma->0) = -484.32330229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10218
total energy-change (2. order) : 0.7517488E+02 (-0.7129866E+01)
number of electron 674.0000009 magnetization 59.5278128
augmentation part 200.4139237 magnetization 50.4920358
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.369144 electrons x Angstroem
Tr[quadrupol] -14374.004933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003987 eV
added-field ion interaction -17.427866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57538E+01 rms(broyden)= 0.57536E+01
rms(prec ) = 0.77873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
1.7778 0.6630 0.3279 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.22045084
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -402791.00950151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.16903371
PAW double counting = 59770.38734179 -58145.99529388
entropy T*S EENTRO = -0.00049097
eigenvalues EBANDS = -2906.55791175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14579083 eV
energy without entropy = -409.14529987 energy(sigma->0) = -409.14562718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) : 0.3921189E+02 (-0.3234686E+01)
number of electron 674.0000009 magnetization 57.4427298
augmentation part 200.2481005 magnetization 41.5781165
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.670478 electrons x Angstroem
Tr[quadrupol] -14400.523516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081637 eV
added-field ion interaction -53.945534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30639E+01 rms(broyden)= 0.30638E+01
rms(prec ) = 0.40609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7209
1.9363 0.6156 0.6156 0.3194 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.62513340
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403418.37014967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.92974452
PAW double counting = 60875.68842903 -59249.75755321
entropy T*S EENTRO = 0.00993257
eigenvalues EBANDS = -2210.70002288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.93390530 eV
energy without entropy = -369.94383786 energy(sigma->0) = -369.93721615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10334
total energy-change (2. order) :-0.8564548E+01 (-0.1693775E+01)
number of electron 674.0000010 magnetization 56.3408180
augmentation part 200.8478742 magnetization 39.0274336
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.190056 electrons x Angstroem
Tr[quadrupol] -14405.421314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001057 eV
added-field ion interaction 7.271669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36317E+01 rms(broyden)= 0.36311E+01
rms(prec ) = 0.47352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6818
2.1266 0.5690 0.4936 0.4936 0.1180 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.92291596
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403475.47355240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71449943
PAW double counting = 61428.21005721 -59806.94780559
entropy T*S EENTRO = -0.00351390
eigenvalues EBANDS = -2215.56163462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.49845297 eV
energy without entropy = -378.49493907 energy(sigma->0) = -378.49728167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10018
total energy-change (2. order) : 0.6084357E+01 (-0.5171730E+00)
number of electron 674.0000010 magnetization 54.9486844
augmentation part 200.8799200 magnetization 40.1035964
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.477464 electrons x Angstroem
Tr[quadrupol] -14399.970958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006669 eV
added-field ion interaction 21.117275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24858E+01 rms(broyden)= 0.24857E+01
rms(prec ) = 0.31059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6708
2.0519 0.5773 0.5773 0.5459 0.5459 0.1179 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.76290965
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403363.75866371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.49269692
PAW double counting = 61792.73538788 -60176.34401818
entropy T*S EENTRO = -0.01197588
eigenvalues EBANDS = -2328.93101325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.41409564 eV
energy without entropy = -372.40211975 energy(sigma->0) = -372.41010368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) : 0.3749538E+01 (-0.1854553E+00)
number of electron 674.0000009 magnetization 53.7695728
augmentation part 201.0975428 magnetization 37.6680277
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.661397 electrons x Angstroem
Tr[quadrupol] -14394.007394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012798 eV
added-field ion interaction 21.358798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15397E+01 rms(broyden)= 0.15397E+01
rms(prec ) = 0.19063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
2.0611 0.7230 0.7230 0.1179 0.4432 0.4432 0.2787 0.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.99830392
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403249.68323531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.82107940
PAW double counting = 61550.97529010 -59931.91029243
entropy T*S EENTRO = -0.01345877
eigenvalues EBANDS = -2442.49282591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.66455807 eV
energy without entropy = -368.65109930 energy(sigma->0) = -368.66007181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) :-0.4072813E+01 (-0.1461725E+00)
number of electron 674.0000009 magnetization 51.6348330
augmentation part 201.0031012 magnetization 36.1268960
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.717477 electrons x Angstroem
Tr[quadrupol] -14390.668957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015060 eV
added-field ion interaction 18.888461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13148E+01 rms(broyden)= 0.13148E+01
rms(prec ) = 0.14109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6572
2.0659 0.8970 0.8970 0.4516 0.4516 0.4928 0.1179 0.2998 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.52570443
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403190.85651613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85180677
PAW double counting = 61590.96972540 -59972.06890417
entropy T*S EENTRO = -0.01337461
eigenvalues EBANDS = -2498.78639325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.73737060 eV
energy without entropy = -372.72399599 energy(sigma->0) = -372.73291240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.7295746E+01 (-0.1865098E+00)
number of electron 674.0000009 magnetization 49.5077476
augmentation part 200.9698544 magnetization 34.2020234
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.660198 electrons x Angstroem
Tr[quadrupol] -14387.872618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012751 eV
added-field ion interaction 37.078350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14799E+01 rms(broyden)= 0.14799E+01
rms(prec ) = 0.17849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6746
1.9263 0.9446 0.9446 0.6550 0.6550 0.5118 0.5118 0.1179 0.2718 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.71790205
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403143.41122181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.94252665
PAW double counting = 61670.67737647 -60052.08672910
entropy T*S EENTRO = -0.01511652
eigenvalues EBANDS = -2566.49843479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.03311611 eV
energy without entropy = -380.01799960 energy(sigma->0) = -380.02807727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11207
total energy-change (2. order) :-0.5165169E+01 (-0.2714786E+00)
number of electron 674.0000009 magnetization 47.5477499
augmentation part 200.3516593 magnetization 31.9976407
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.366629 electrons x Angstroem
Tr[quadrupol] -14391.607044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003932 eV
added-field ion interaction 23.872415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11449E+01 rms(broyden)= 0.11449E+01
rms(prec ) = 0.13596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6916
1.7630 1.0663 1.0663 1.0214 0.6759 0.6759 0.1179 0.3664 0.3664 0.2850
0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.52078606
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403255.61347816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.85510216
PAW double counting = 61574.94479185 -59953.38642210
entropy T*S EENTRO = -0.00346193
eigenvalues EBANDS = -2446.15618356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.19828474 eV
energy without entropy = -385.19482282 energy(sigma->0) = -385.19713077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.3684641E+01 (-0.1606756E+00)
number of electron 674.0000009 magnetization 45.6357233
augmentation part 200.0050188 magnetization 30.5909169
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.227772 electrons x Angstroem
Tr[quadrupol] -14394.051169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001518 eV
added-field ion interaction 9.394323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88273E+00 rms(broyden)= 0.88270E+00
rms(prec ) = 0.99138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
1.8818 1.8818 1.0026 0.8426 0.6715 0.6715 0.4123 0.4123 0.1179 0.2827
0.2510 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.04510846
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403328.74038174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.36208366
PAW double counting = 61524.48475663 -59901.79695262
entropy T*S EENTRO = -0.00155842
eigenvalues EBANDS = -2360.87656268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88292576 eV
energy without entropy = -388.88136734 energy(sigma->0) = -388.88240629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) :-0.3126394E+01 (-0.7503271E-01)
number of electron 674.0000009 magnetization 44.4657493
augmentation part 200.0190452 magnetization 30.0698016
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.222416 electrons x Angstroem
Tr[quadrupol] -14394.179753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001447 eV
added-field ion interaction 6.518987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72445E+00 rms(broyden)= 0.72444E+00
rms(prec ) = 0.83451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
2.0324 2.0324 0.6896 0.6896 0.8635 0.7936 0.4624 0.4624 0.1179 0.3312
0.2713 0.2713 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.16984329
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403328.87086829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.95523975
PAW double counting = 61510.71762490 -59888.56982579
entropy T*S EENTRO = -0.00321732
eigenvalues EBANDS = -2358.04869739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.00931991 eV
energy without entropy = -392.00610259 energy(sigma->0) = -392.00824747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) :-0.1511367E+01 (-0.2556639E-01)
number of electron 674.0000009 magnetization 42.6634179
augmentation part 200.1377409 magnetization 28.7911591
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.276446 electrons x Angstroem
Tr[quadrupol] -14393.686173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002236 eV
added-field ion interaction 12.226654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67039E+00 rms(broyden)= 0.67039E+00
rms(prec ) = 0.76687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7162
2.1127 2.1127 0.7789 0.7789 0.7646 0.7646 0.5788 0.5788 0.1179 0.3622
0.3622 0.2819 0.2324 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.87672172
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403308.25933674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.71893108
PAW double counting = 61470.55138009 -59848.61534374
entropy T*S EENTRO = -0.00764197
eigenvalues EBANDS = -2384.42597806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.52068668 eV
energy without entropy = -393.51304471 energy(sigma->0) = -393.51813935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.1913402E+01 (-0.3519033E-01)
number of electron 674.0000009 magnetization 40.2406320
augmentation part 200.2641817 magnetization 27.1694754
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.330627 electrons x Angstroem
Tr[quadrupol] -14393.281580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003198 eV
added-field ion interaction 17.582363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66878E+00 rms(broyden)= 0.66877E+00
rms(prec ) = 0.75628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7235
2.1748 2.1300 0.9501 0.9501 0.6915 0.6915 0.6963 0.6963 0.3963 0.3963
0.1179 0.2814 0.2475 0.2342 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.23146853
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403288.75218736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.30420633
PAW double counting = 61415.41165907 -59793.51192951
entropy T*S EENTRO = -0.01177471
eigenvalues EBANDS = -2409.74611157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.43408828 eV
energy without entropy = -395.42231357 energy(sigma->0) = -395.43016337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11580
total energy-change (2. order) :-0.2161687E+01 (-0.5103957E-01)
number of electron 674.0000009 magnetization 37.1114632
augmentation part 200.3315485 magnetization 24.9928391
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.368933 electrons x Angstroem
Tr[quadrupol] -14393.171285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003982 eV
added-field ion interaction 20.720194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66451E+00 rms(broyden)= 0.66451E+00
rms(prec ) = 0.75843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7646
2.4708 2.1458 1.2696 1.2696 0.7045 0.7045 0.6616 0.6616 0.4565 0.4565
0.1179 0.3679 0.2808 0.2564 0.1991 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.36851556
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403279.48165465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.79967645
PAW double counting = 61367.33216070 -59745.37359746
entropy T*S EENTRO = -0.01149372
eigenvalues EBANDS = -2422.86996288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.59577505 eV
energy without entropy = -397.58428133 energy(sigma->0) = -397.59194381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12117
total energy-change (2. order) :-0.2812429E+01 (-0.7413525E-01)
number of electron 674.0000009 magnetization 31.9079784
augmentation part 200.2905522 magnetization 20.8033882
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.328798 electrons x Angstroem
Tr[quadrupol] -14393.829599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003163 eV
added-field ion interaction 18.466087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66114E+00 rms(broyden)= 0.66114E+00
rms(prec ) = 0.76486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8607
3.5686 2.4403 1.4754 1.4754 0.7458 0.7458 0.7347 0.6115 0.6115 0.4133
0.4133 0.1179 0.3425 0.2795 0.2498 0.1991 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.11522790
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403292.11384267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.77107655
PAW double counting = 61314.09761142 -59691.75667597
entropy T*S EENTRO = -0.00912437
eigenvalues EBANDS = -2409.15305809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.40820428 eV
energy without entropy = -400.39907991 energy(sigma->0) = -400.40516282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13261
total energy-change (2. order) :-0.4221859E+01 (-0.1709108E+00)
number of electron 674.0000009 magnetization 26.3624299
augmentation part 200.1008023 magnetization 17.1430970
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.148355 electrons x Angstroem
Tr[quadrupol] -14396.261665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000644 eV
added-field ion interaction 7.446709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46892E+00 rms(broyden)= 0.46890E+00
rms(prec ) = 0.49658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
5.4071 2.3180 1.5705 1.5705 0.7592 0.7592 0.7408 0.6417 0.6417 0.4788
0.4091 0.4091 0.1179 0.2969 0.2803 0.2502 0.1990 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.09836837
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403337.61827394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.52235247
PAW double counting = 61175.13404506 -59551.49982758
entropy T*S EENTRO = -0.01488840
eigenvalues EBANDS = -2354.89242062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.63006369 eV
energy without entropy = -404.61517529 energy(sigma->0) = -404.62510089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13218
total energy-change (2. order) :-0.3884885E+01 (-0.1439116E+00)
number of electron 674.0000009 magnetization 24.3334076
augmentation part 199.9624783 magnetization 17.4087846
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.068017 electrons x Angstroem
Tr[quadrupol] -14398.593162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -2.805309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49834E+00 rms(broyden)= 0.49833E+00
rms(prec ) = 0.52014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9336
5.8176 2.3299 1.6009 1.6009 0.7630 0.7630 0.7042 0.6533 0.6533 0.4805
0.4081 0.4081 0.1179 0.2839 0.2839 0.2533 0.1983 0.2092 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84685902
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403373.18957207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37886883
PAW double counting = 61082.89070644 -59458.76118258
entropy T*S EENTRO = -0.02649888
eigenvalues EBANDS = -2310.29471025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.51494855 eV
energy without entropy = -408.48844967 energy(sigma->0) = -408.50611559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11119
total energy-change (2. order) :-0.1005646E+01 (-0.1772391E-01)
number of electron 674.0000009 magnetization 23.9294520
augmentation part 199.9299615 magnetization 17.9742381
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.157031 electrons x Angstroem
Tr[quadrupol] -14399.490104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000721 eV
added-field ion interaction -6.008105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49071E+00 rms(broyden)= 0.49070E+00
rms(prec ) = 0.51141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8886
5.7892 2.3216 1.5952 1.5952 0.7624 0.7624 0.7097 0.6519 0.6519 0.4884
0.4088 0.4088 0.1179 0.2866 0.2866 0.2529 0.1986 0.2115 0.2137 0.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.64347721
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403383.93178256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51106662
PAW double counting = 61057.62154720 -59433.44951754
entropy T*S EENTRO = -0.03114289
eigenvalues EBANDS = -2296.52482371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52059474 eV
energy without entropy = -409.48945184 energy(sigma->0) = -409.51021377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10539
total energy-change (2. order) :-0.1111461E+00 (-0.1992682E-02)
number of electron 674.0000009 magnetization 24.9649100
augmentation part 199.9248265 magnetization 19.2260892
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.178655 electrons x Angstroem
Tr[quadrupol] -14399.728615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000934 eV
added-field ion interaction -6.302429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49216E+00 rms(broyden)= 0.49216E+00
rms(prec ) = 0.51321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
5.6773 2.2617 1.5575 1.5575 0.7997 0.7608 0.7608 0.7186 0.6513 0.6513
0.5039 0.4251 0.4251 0.1179 0.3441 0.3331 0.2777 0.2495 0.1989 0.2072
0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.34894037
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403386.40613678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42603219
PAW double counting = 61051.67136579 -59427.47398846
entropy T*S EENTRO = -0.03125764
eigenvalues EBANDS = -2293.80727724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63174083 eV
energy without entropy = -409.60048319 energy(sigma->0) = -409.62132161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) : 0.3733782E+00 (-0.2159525E-02)
number of electron 674.0000009 magnetization 27.8859653
augmentation part 199.9440944 magnetization 21.5563167
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.136634 electrons x Angstroem
Tr[quadrupol] -14399.197926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction -4.820066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48646E+00 rms(broyden)= 0.48646E+00
rms(prec ) = 0.51334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
5.5832 2.1939 2.2199 1.5053 1.5053 0.7648 0.7648 0.7012 0.7012 0.7232
0.5560 0.5560 0.4080 0.4080 0.1179 0.3251 0.2730 0.2730 0.2504 0.1990
0.2069 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.83169111
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403379.89820772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75512669
PAW double counting = 61070.98722659 -59446.93305334
entropy T*S EENTRO = -0.02974681
eigenvalues EBANDS = -2301.61198011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25836264 eV
energy without entropy = -409.22861584 energy(sigma->0) = -409.24844704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12476
total energy-change (2. order) : 0.6797434E+00 (-0.1192406E-01)
number of electron 674.0000009 magnetization 31.2771893
augmentation part 200.0088817 magnetization 23.2316620
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.049544 electrons x Angstroem
Tr[quadrupol] -14397.947988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -1.747777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45239E+00 rms(broyden)= 0.45238E+00
rms(prec ) = 0.48005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0263
5.8499 4.2599 2.2433 1.4812 1.4812 0.9105 0.9105 0.7474 0.7474 0.7064
0.5956 0.5956 0.4645 0.4117 0.4117 0.1179 0.3114 0.2791 0.2565 0.2496
0.1990 0.2070 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.90445486
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403362.62124469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42279677
PAW double counting = 61106.66706649 -59482.94805659
entropy T*S EENTRO = -0.01775623
eigenvalues EBANDS = -2321.62646076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.57861921 eV
energy without entropy = -408.56086297 energy(sigma->0) = -408.57270046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14409
total energy-change (2. order) :-0.2786301E+00 (-0.1938616E-01)
number of electron 674.0000009 magnetization 35.3373060
augmentation part 200.0453459 magnetization 25.8564005
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.034258 electrons x Angstroem
Tr[quadrupol] -14397.417008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -1.208540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51512E+00 rms(broyden)= 0.51511E+00
rms(prec ) = 0.51994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0688
6.0559 5.7164 2.2557 1.4559 1.4559 0.9752 0.9752 0.7402 0.7402 0.6722
0.6146 0.6146 0.5128 0.4116 0.4116 0.1179 0.3137 0.2833 0.2675 0.2538
0.1990 0.2069 0.2346 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44372939
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403355.61842016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53111224
PAW double counting = 61103.50843676 -59479.79949013
entropy T*S EENTRO = -0.01020760
eigenvalues EBANDS = -2329.55299072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85724928 eV
energy without entropy = -408.84704167 energy(sigma->0) = -408.85384674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12866
total energy-change (2. order) : 0.3016054E+00 (-0.9603049E-02)
number of electron 674.0000009 magnetization 26.7250091
augmentation part 200.0647056 magnetization 16.4529822
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.063226 electrons x Angstroem
Tr[quadrupol] -14395.920378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 2.230418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70472E+00 rms(broyden)= 0.70472E+00
rms(prec ) = 0.70730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9841
7.0796 2.3075 2.1502 1.4964 1.4964 1.1175 1.0323 1.0323 0.7479 0.7479
0.6164 0.6164 0.6629 0.5642 0.4108 0.4108 0.1179 0.3383 0.3046 0.2785
0.2532 0.2467 0.1990 0.2070 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88260481
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403336.12015362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.11703392
PAW double counting = 61134.47133247 -59510.92843512
entropy T*S EENTRO = 0.00044890
eigenvalues EBANDS = -2352.61905619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.55564388 eV
energy without entropy = -408.55609278 energy(sigma->0) = -408.55579352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15184
total energy-change (2. order) :-0.1725896E+01 (-0.4819055E-01)
number of electron 674.0000009 magnetization 21.3713189
augmentation part 200.0004838 magnetization 13.1124145
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.199625 electrons x Angstroem
Tr[quadrupol] -14399.529977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001166 eV
added-field ion interaction -7.042205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51327E+00 rms(broyden)= 0.51324E+00
rms(prec ) = 0.53053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0418
8.6611 1.8859 1.8859 2.0917 1.5997 1.5997 1.0967 1.0967 0.7488 0.7488
0.6260 0.6260 0.6031 0.6031 0.4110 0.4110 0.1179 0.3685 0.3092 0.2778
0.1990 0.2070 0.2615 0.2456 0.2380 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.60893245
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403376.99296143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10444313
PAW double counting = 61069.87507594 -59446.28795654
entropy T*S EENTRO = -0.01143340
eigenvalues EBANDS = -2302.21822115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.28154007 eV
energy without entropy = -410.27010667 energy(sigma->0) = -410.27772893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14815
total energy-change (2. order) :-0.7088810E+00 (-0.2945501E-01)
number of electron 674.0000009 magnetization 20.1341036
augmentation part 199.8228510 magnetization 13.8562702
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.384835 electrons x Angstroem
Tr[quadrupol] -14401.905459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004333 eV
added-field ion interaction -7.834855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55953E+00 rms(broyden)= 0.55931E+00
rms(prec ) = 0.58894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
8.8285 1.9447 1.9447 2.1073 1.6228 1.6228 1.0934 1.0934 0.7486 0.7486
0.6246 0.6246 0.5949 0.5949 0.4114 0.4114 0.1179 0.3676 0.3093 0.2763
0.2697 0.1990 0.2070 0.2443 0.2443 0.1677 0.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.81311623
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403396.16112792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29869161
PAW double counting = 61040.84613183 -59417.39799588
entropy T*S EENTRO = -0.03486949
eigenvalues EBANDS = -2281.99494836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99042106 eV
energy without entropy = -410.95555156 energy(sigma->0) = -410.97879789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) :-0.2686091E+00 (-0.3522123E-02)
number of electron 674.0000009 magnetization 9.7165801
augmentation part 200.0298824 magnetization 4.4023592
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.378178 electrons x Angstroem
Tr[quadrupol] -14402.044254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004184 eV
added-field ion interaction -5.442641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50402E+00 rms(broyden)= 0.50381E+00
rms(prec ) = 0.51373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
14.4502 1.8975 1.8975 2.0514 1.8991 1.8991 1.1541 1.1541 0.7508 0.7508
0.6612 0.6612 0.5235 0.5235 0.5131 0.4057 0.4057 0.4012 0.1179 0.3084
0.2799 0.2501 0.2420 0.2420 0.1990 0.2069 0.1674 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.20547816
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403386.62702685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98822528
PAW double counting = 61027.51031331 -59404.07214131
entropy T*S EENTRO = -0.03079380
eigenvalues EBANDS = -2293.87366586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25903012 eV
energy without entropy = -411.22823632 energy(sigma->0) = -411.24876552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15517
total energy-change (2. order) :-0.1092609E+01 (-0.5283866E-01)
number of electron 674.0000009 magnetization 6.8748328
augmentation part 199.9289353 magnetization 5.4049886
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.640757 electrons x Angstroem
Tr[quadrupol] -14405.558951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012011 eV
added-field ion interaction -32.162924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46148E+00 rms(broyden)= 0.46145E+00
rms(prec ) = 0.46910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
15.5224 1.8682 1.8682 2.0209 1.9347 1.9347 1.1447 1.1447 0.7520 0.7520
0.6699 0.6699 0.5134 0.5134 0.4656 0.4656 0.4173 0.4173 0.1179 0.3095
0.2791 0.2490 0.2547 0.2547 0.2066 0.1988 0.2004 0.1671 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.47736833
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403426.33202373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87048981
PAW double counting = 60971.11917195 -59347.73572053
entropy T*S EENTRO = 0.01095540
eigenvalues EBANDS = -2227.40246168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.35163950 eV
energy without entropy = -412.36259490 energy(sigma->0) = -412.35529130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.1055152E+01 (-0.3224691E-02)
number of electron 674.0000009 magnetization 6.2553751
augmentation part 199.9839723 magnetization 5.1958655
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.644504 electrons x Angstroem
Tr[quadrupol] -14405.678775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012152 eV
added-field ion interaction -43.888749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34474E+00 rms(broyden)= 0.34471E+00
rms(prec ) = 0.36423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
15.9162 1.9531 1.9807 1.9807 1.8755 1.8755 1.1378 1.1378 0.7515 0.7515
0.6676 0.6676 0.5520 0.5520 0.4616 0.4616 0.4030 0.4030 0.4109 0.4109
0.1179 0.3085 0.2798 0.2497 0.2436 0.1990 0.2069 0.2231 0.1675 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.75140269
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403428.11886346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78371498
PAW double counting = 60966.35300626 -59343.09924303
entropy T*S EENTRO = 0.01862473
eigenvalues EBANDS = -2213.73601427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40679115 eV
energy without entropy = -413.42541588 energy(sigma->0) = -413.41299939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.4813223E-01 (-0.6019573E-03)
number of electron 674.0000009 magnetization 5.0820795
augmentation part 199.9885616 magnetization 4.0873628
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.643405 electrons x Angstroem
Tr[quadrupol] -14405.493030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012111 eV
added-field ion interaction -47.653319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30389E+00 rms(broyden)= 0.30389E+00
rms(prec ) = 0.32185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
17.8307 2.1372 2.1372 1.8138 1.8138 1.8330 1.1551 1.1551 0.8779 0.8779
0.7438 0.7438 0.6567 0.6567 0.5952 0.5431 0.5431 0.4074 0.4074 0.3882
0.1179 0.3159 0.2941 0.2802 0.2519 0.2458 0.1990 0.2070 0.2142 0.1676
0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.98687337
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403425.80196200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69743699
PAW double counting = 60977.58987527 -59354.47972365
entropy T*S EENTRO = 0.01678512
eigenvalues EBANDS = -2212.10478943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45492338 eV
energy without entropy = -413.47170850 energy(sigma->0) = -413.46051842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11685
total energy-change (2. order) :-0.1632321E+00 (-0.1856378E-02)
number of electron 674.0000009 magnetization 3.9398665
augmentation part 200.0249076 magnetization 3.1104367
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.641197 electrons x Angstroem
Tr[quadrupol] -14405.109529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012028 eV
added-field ion interaction -49.402877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24734E+00 rms(broyden)= 0.24734E+00
rms(prec ) = 0.26251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
19.7056 2.2756 2.2756 1.6995 1.5265 1.5265 1.4424 1.4424 1.0079 1.0079
0.7470 0.7470 0.6548 0.6548 0.6179 0.5475 0.5475 0.4655 0.4101 0.4101
0.1179 0.3232 0.3080 0.2801 0.2538 0.2475 0.2392 0.1990 0.2070 0.2096
0.1676 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.23739898
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403410.51549188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41674902
PAW double counting = 60997.96607218 -59375.19833189
entropy T*S EENTRO = 0.01077220
eigenvalues EBANDS = -2225.17590504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61815548 eV
energy without entropy = -413.62892768 energy(sigma->0) = -413.62174621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11439
total energy-change (2. order) :-0.8039509E-01 (-0.1521408E-02)
number of electron 674.0000009 magnetization 3.0405855
augmentation part 200.0513913 magnetization 2.4113165
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.636331 electrons x Angstroem
Tr[quadrupol] -14404.904804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011846 eV
added-field ion interaction -49.027927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20383E+00 rms(broyden)= 0.20383E+00
rms(prec ) = 0.22198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
21.1549 2.4423 2.4423 1.8170 1.8170 1.4419 1.4419 1.4945 0.9527 0.9527
0.7502 0.7502 0.6745 0.6745 0.5904 0.5904 0.5668 0.5668 0.4097 0.4097
0.1179 0.3269 0.3269 0.2962 0.2801 0.2506 0.2458 0.1990 0.2070 0.2136
0.1676 0.1737 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.61253022
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403396.62429477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22138574
PAW double counting = 61011.60056696 -59389.09449992
entropy T*S EENTRO = 0.00561321
eigenvalues EBANDS = -2239.06043293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69855057 eV
energy without entropy = -413.70416378 energy(sigma->0) = -413.70042164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.8723962E-01 (-0.9709967E-03)
number of electron 674.0000009 magnetization 2.4997456
augmentation part 200.0643772 magnetization 2.0660029
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.621579 electrons x Angstroem
Tr[quadrupol] -14404.750236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011303 eV
added-field ion interaction -46.036780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16494E+00 rms(broyden)= 0.16493E+00
rms(prec ) = 0.18758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
21.8294 2.6090 2.6090 1.8742 1.8742 1.4403 1.4403 1.3980 0.9866 0.9866
0.7544 0.7544 0.6978 0.6978 0.6108 0.6108 0.5452 0.5452 0.4074 0.4074
0.4299 0.1179 0.3500 0.3079 0.2802 0.2603 0.2544 0.2447 0.1990 0.2070
0.2139 0.1676 0.1744 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.60422029
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403383.39166358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02255942
PAW double counting = 61025.87702369 -59403.59794845
entropy T*S EENTRO = 0.00250456
eigenvalues EBANDS = -2254.94306706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78579019 eV
energy without entropy = -413.78829475 energy(sigma->0) = -413.78662504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10558
total energy-change (2. order) :-0.1176333E+00 (-0.6358997E-03)
number of electron 674.0000009 magnetization 1.7730777
augmentation part 200.0732300 magnetization 1.4601704
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.595302 electrons x Angstroem
Tr[quadrupol] -14404.461570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010368 eV
added-field ion interaction -42.314443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13765E+00 rms(broyden)= 0.13765E+00
rms(prec ) = 0.16156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
22.7634 2.8002 2.8002 1.7612 1.7612 1.4666 1.4666 1.4857 1.0960 1.0960
0.7574 0.7574 0.7094 0.7094 0.6493 0.6493 0.6111 0.5489 0.5489 0.4078
0.4078 0.1179 0.3593 0.3223 0.3035 0.2801 0.2541 0.2477 0.2477 0.1990
0.2070 0.2128 0.1676 0.1729 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.32749317
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403369.59931566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80619844
PAW double counting = 61035.09590464 -59412.97394532
entropy T*S EENTRO = 0.00051817
eigenvalues EBANDS = -2272.20085785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.90342347 eV
energy without entropy = -413.90394164 energy(sigma->0) = -413.90359619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11077
total energy-change (2. order) :-0.1264731E+00 (-0.8122922E-03)
number of electron 674.0000009 magnetization 1.3338575
augmentation part 200.0888568 magnetization 1.1663625
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.554715 electrons x Angstroem
Tr[quadrupol] -14403.873401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009002 eV
added-field ion interaction -37.774374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11552E+00 rms(broyden)= 0.11552E+00
rms(prec ) = 0.13931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
23.2414 2.9371 2.9371 1.4874 1.4874 1.7480 1.5857 1.5857 1.1668 1.1668
0.7544 0.7544 0.7587 0.7587 0.6718 0.6718 0.6233 0.5702 0.5702 0.4470
0.4093 0.4093 0.1179 0.3357 0.3222 0.3021 0.2798 0.2483 0.2483 0.2463
0.1990 0.2070 0.2131 0.1734 0.1676 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.86892721
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403348.08364466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54881164
PAW double counting = 61032.91889985 -59410.87839589
entropy T*S EENTRO = -0.00113376
eigenvalues EBANDS = -2298.04394191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02989658 eV
energy without entropy = -414.02876282 energy(sigma->0) = -414.02951866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10794
total energy-change (2. order) :-0.9288640E-01 (-0.5521988E-03)
number of electron 674.0000009 magnetization 1.0938416
augmentation part 200.0993048 magnetization 1.0064627
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.520756 electrons x Angstroem
Tr[quadrupol] -14403.236580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007934 eV
added-field ion interaction -33.908150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92788E-01 rms(broyden)= 0.92787E-01
rms(prec ) = 0.11060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
23.4595 3.0494 3.0494 1.9945 1.4988 1.4988 1.5611 1.5611 1.1188 1.1188
0.8396 0.8396 0.7496 0.7496 0.6804 0.6804 0.6273 0.5888 0.5888 0.4969
0.4092 0.4092 0.1179 0.3449 0.3449 0.3078 0.2799 0.2799 0.2519 0.2453
0.2453 0.1990 0.2070 0.2123 0.1733 0.1676 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.73622015
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403328.79522024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35603758
PAW double counting = 61028.63183938 -59406.61237503
entropy T*S EENTRO = -0.00157485
eigenvalues EBANDS = -2321.07829090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12278297 eV
energy without entropy = -414.12120812 energy(sigma->0) = -414.12225802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10786
total energy-change (2. order) :-0.9702247E-01 (-0.3747974E-03)
number of electron 674.0000009 magnetization 0.9349014
augmentation part 200.1063795 magnetization 0.8889012
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.490184 electrons x Angstroem
Tr[quadrupol] -14402.615904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007029 eV
added-field ion interaction -30.454966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76751E-01 rms(broyden)= 0.76750E-01
rms(prec ) = 0.88810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
23.5699 3.1588 3.1588 2.1317 1.5046 1.5046 1.5878 1.5878 1.0667 1.0667
0.9166 0.9166 0.7504 0.7504 0.6844 0.6844 0.6375 0.6012 0.6012 0.4696
0.4696 0.4074 0.4074 0.1179 0.3554 0.3132 0.2967 0.2803 0.2521 0.2470
0.2470 0.2118 0.2070 0.1990 0.2021 0.1734 0.1676 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.19030853
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403312.17525180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18538697
PAW double counting = 61027.42885131 -59405.42565527
entropy T*S EENTRO = -0.00167262
eigenvalues EBANDS = -2341.06235351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21980545 eV
energy without entropy = -414.21813283 energy(sigma->0) = -414.21924791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11293
total energy-change (2. order) :-0.1111796E+00 (-0.4165655E-03)
number of electron 674.0000009 magnetization 0.8425648
augmentation part 200.1130516 magnetization 0.8169632
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.451274 electrons x Angstroem
Tr[quadrupol] -14401.848562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005958 eV
added-field ion interaction -26.691074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58372E-01 rms(broyden)= 0.58371E-01
rms(prec ) = 0.65856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
23.6489 3.4035 3.4035 2.2143 1.6539 1.6539 1.5091 1.5091 1.0848 1.0848
1.0170 1.0170 0.7527 0.7527 0.6962 0.6962 0.6431 0.6431 0.6647 0.5552
0.5552 0.4081 0.4081 0.1179 0.3699 0.3239 0.3122 0.2962 0.2800 0.2502
0.2462 0.2462 0.1990 0.2070 0.2128 0.1676 0.1736 0.1689 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.95527134
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403293.52161875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99811738
PAW double counting = 61027.65365855 -59405.66971293
entropy T*S EENTRO = -0.00155126
eigenvalues EBANDS = -2363.38573034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33098509 eV
energy without entropy = -414.32943383 energy(sigma->0) = -414.33046800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12368
total energy-change (2. order) :-0.1209151E+00 (-0.8673342E-03)
number of electron 674.0000009 magnetization 0.7846648
augmentation part 200.1234546 magnetization 0.7489413
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.380339 electrons x Angstroem
Tr[quadrupol] -14400.515214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004232 eV
added-field ion interaction -21.360798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43650E-01 rms(broyden)= 0.43648E-01
rms(prec ) = 0.47555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
23.7060 3.6979 3.6979 2.2834 1.5085 1.5085 1.6777 1.6777 1.2909 1.2909
0.9782 0.9782 0.7528 0.7528 0.7115 0.7115 0.6850 0.6850 0.6554 0.5772
0.5772 0.4085 0.4085 0.4189 0.1179 0.3394 0.3224 0.3026 0.2795 0.2784
0.2507 0.2458 0.2458 0.1990 0.2070 0.2127 0.1733 0.1692 0.1676 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.28727381
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403263.98895649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.76628768
PAW double counting = 61031.89422751 -59409.97124930
entropy T*S EENTRO = -0.00175846
eigenvalues EBANDS = -2398.07830591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45190022 eV
energy without entropy = -414.45014176 energy(sigma->0) = -414.45131407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12822
total energy-change (2. order) :-0.8282689E-01 (-0.1077985E-02)
number of electron 674.0000009 magnetization 0.5743374
augmentation part 200.1364495 magnetization 0.5047408
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.290061 electrons x Angstroem
Tr[quadrupol] -14399.123724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002461 eV
added-field ion interaction -10.232520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41024E-01 rms(broyden)= 0.41021E-01
rms(prec ) = 0.42823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
23.8101 5.3215 2.8667 2.8667 1.5059 1.5059 1.6270 1.6270 1.6298 1.6298
0.9724 0.9724 0.7524 0.7524 0.6870 0.6870 0.7021 0.7021 0.6589 0.6589
0.5959 0.5959 0.4084 0.4084 0.3818 0.1179 0.3274 0.3226 0.3018 0.2797
0.2591 0.2500 0.2459 0.2459 0.1990 0.2070 0.2127 0.1733 0.1691 0.1676
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.41732241
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403228.93395595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.55981339
PAW double counting = 61039.46210390 -59417.63556126
entropy T*S EENTRO = -0.00200175
eigenvalues EBANDS = -2444.04302877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53472710 eV
energy without entropy = -414.53272535 energy(sigma->0) = -414.53405985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12208
total energy-change (2. order) :-0.1103396E+00 (-0.7587532E-03)
number of electron 674.0000009 magnetization 0.3565420
augmentation part 200.1449801 magnetization 0.2738180
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.253480 electrons x Angstroem
Tr[quadrupol] -14397.249110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001880 eV
added-field ion interaction -18.017511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67191E-01 rms(broyden)= 0.67189E-01
rms(prec ) = 0.81323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
23.8436 6.9515 2.9645 2.9645 1.5056 1.5056 1.7492 1.7492 1.6192 1.6192
1.0153 1.0153 0.7530 0.7530 0.7633 0.7057 0.7057 0.6824 0.6824 0.6198
0.5779 0.5779 0.4087 0.4087 0.4207 0.1179 0.3440 0.3440 0.3085 0.3034
0.2801 0.2576 0.2511 0.2453 0.2453 0.1990 0.2070 0.2126 0.1733 0.1676
0.1691 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.63291313
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403202.89719942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.37211414
PAW double counting = 61042.70099256 -59420.93863285
entropy T*S EENTRO = -0.00231987
eigenvalues EBANDS = -2462.15351538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64506674 eV
energy without entropy = -414.64274688 energy(sigma->0) = -414.64429346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11090
total energy-change (2. order) :-0.4362332E-01 (-0.2664999E-03)
number of electron 674.0000009 magnetization 0.1159818
augmentation part 200.1440662 magnetization 0.0479154
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.240499 electrons x Angstroem
Tr[quadrupol] -14397.343197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001692 eV
added-field ion interaction -10.636775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40575E-01 rms(broyden)= 0.40574E-01
rms(prec ) = 0.43858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
23.8711 9.0036 2.9349 2.9349 1.7312 1.7312 1.6409 1.6409 1.5055 1.5055
1.0643 1.0037 1.0037 0.7531 0.7531 0.7299 0.7299 0.6744 0.6744 0.6410
0.5774 0.5774 0.5216 0.4085 0.4085 0.1179 0.3876 0.3414 0.3218 0.3097
0.2927 0.2799 0.2523 0.2515 0.2451 0.2451 0.1990 0.2070 0.2126 0.1733
0.1676 0.1691 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.01383657
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403199.71287419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.33516308
PAW double counting = 61040.97720760 -59419.19708917
entropy T*S EENTRO = -0.00201025
eigenvalues EBANDS = -2472.74350465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68869007 eV
energy without entropy = -414.68667982 energy(sigma->0) = -414.68801998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11283
total energy-change (2. order) :-0.6672229E-01 (-0.2715039E-03)
number of electron 674.0000009 magnetization -0.0170984
augmentation part 200.1407875 magnetization -0.0293443
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.258519 electrons x Angstroem
Tr[quadrupol] -14396.850120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001955 eV
added-field ion interaction -18.375670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41668E-01 rms(broyden)= 0.41667E-01
rms(prec ) = 0.48657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
23.9797 9.3658 2.9723 2.9723 1.5059 1.5059 1.8154 1.6704 1.6704 1.3779
1.3779 1.0027 1.0027 0.7530 0.7530 0.7450 0.7450 0.6796 0.6796 0.5918
0.5918 0.5783 0.5664 0.5664 0.4084 0.4084 0.1179 0.3813 0.3263 0.3263
0.3029 0.2782 0.2757 0.2509 0.2509 0.2449 0.2449 0.1990 0.2070 0.2126
0.1733 0.1676 0.1691 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.27467879
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403197.73703790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.27068029
PAW double counting = 61045.93457101 -59424.20377208
entropy T*S EENTRO = -0.00223324
eigenvalues EBANDS = -2466.93288017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75541236 eV
energy without entropy = -414.75317912 energy(sigma->0) = -414.75466795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10758
total energy-change (2. order) :-0.1458524E-01 (-0.9304820E-04)
number of electron 674.0000009 magnetization -0.2265417
augmentation part 200.1382494 magnetization -0.2006150
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.274687 electrons x Angstroem
Tr[quadrupol] -14396.807009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002207 eV
added-field ion interaction -22.803192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35677E-01 rms(broyden)= 0.35677E-01
rms(prec ) = 0.41340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
24.4987 7.0038 2.5984 2.5984 1.8178 1.8178 1.4289 1.4289 1.3286 1.3286
0.9479 0.9479 0.8886 0.6784 0.6784 0.6804 0.6804 0.6368 0.6368 0.4968
0.4968 0.3796 0.3796 0.1315 0.3440 0.3163 0.3035 0.2881 0.1690 0.1669
0.1679 0.1840 0.2528 0.2528 0.2510 0.2510 0.2465 0.2253 0.1992 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.84690454
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403200.79413297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.27362011
PAW double counting = 61046.87772875 -59425.14777624
entropy T*S EENTRO = -0.00211899
eigenvalues EBANDS = -2459.46480374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76999760 eV
energy without entropy = -414.76787860 energy(sigma->0) = -414.76929127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13210
total energy-change (2. order) : 0.3285536E-01 (-0.5389761E-03)
number of electron 674.0000009 magnetization -0.0893608
augmentation part 200.1281277 magnetization -0.0089514
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.328058 electrons x Angstroem
Tr[quadrupol] -14397.322794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003149 eV
added-field ion interaction -32.127762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22638E-01 rms(broyden)= 0.22635E-01
rms(prec ) = 0.24072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
24.4320 7.8483 2.4565 2.1532 2.1532 1.8262 1.8262 1.4255 1.4255 1.1887
1.1887 0.9534 0.9534 0.6782 0.6782 0.6931 0.6931 0.6435 0.6435 0.6047
0.4910 0.4910 0.3766 0.3639 0.1306 0.3305 0.3145 0.3017 0.1690 0.1669
0.1679 0.1839 0.2737 0.2463 0.2463 0.1990 0.2069 0.2239 0.2511 0.2511
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.52139342
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403220.34631495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39369056
PAW double counting = 61039.79302191 -59417.95975778
entropy T*S EENTRO = -0.00171544
eigenvalues EBANDS = -2430.77804090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73714224 eV
energy without entropy = -414.73542680 energy(sigma->0) = -414.73657043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11299
total energy-change (2. order) :-0.3754478E-01 (-0.1193945E-03)
number of electron 674.0000009 magnetization 0.0139416
augmentation part 200.1213886 magnetization 0.0612827
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.330280 electrons x Angstroem
Tr[quadrupol] -14397.091255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003191 eV
added-field ion interaction -34.316267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13600E-01 rms(broyden)= 0.13600E-01
rms(prec ) = 0.14468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
24.4838 8.7340 2.6972 2.6972 1.8278 1.8278 1.4314 1.4314 1.7780 1.2534
1.0934 1.0934 0.9641 0.9641 0.6782 0.6782 0.6675 0.6675 0.6299 0.6299
0.4897 0.4897 0.1186 0.3959 0.3772 0.3525 0.1690 0.1678 0.1669 0.1850
0.3223 0.3031 0.3031 0.1990 0.2069 0.2748 0.2235 0.2489 0.2489 0.2529
0.2529 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.33284575
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403220.01437805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.37287765
PAW double counting = 61041.42720661 -59419.56801115
entropy T*S EENTRO = -0.00193621
eigenvalues EBANDS = -2428.96387257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77468702 eV
energy without entropy = -414.77275081 energy(sigma->0) = -414.77404162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11385
total energy-change (2. order) :-0.3981929E-01 (-0.9765616E-04)
number of electron 674.0000009 magnetization -0.0247042
augmentation part 200.1181458 magnetization -0.0100843
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.332775 electrons x Angstroem
Tr[quadrupol] -14396.986382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003240 eV
added-field ion interaction -34.575505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10339E-01 rms(broyden)= 0.10339E-01
rms(prec ) = 0.12371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
24.5489 9.2510 2.8541 2.8541 1.8272 1.8272 1.4373 1.4373 1.6411 1.6411
0.9748 0.9748 1.0337 1.0337 0.6782 0.6782 0.6859 0.6859 0.6304 0.6304
0.4865 0.4865 0.4955 0.1183 0.3817 0.3541 0.3541 0.3159 0.3159 0.1690
0.1678 0.1669 0.1850 0.3013 0.1990 0.2069 0.2250 0.2447 0.2447 0.2642
0.2520 0.2520 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.07355861
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403220.10579075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.35054693
PAW double counting = 61041.57933291 -59419.69868569
entropy T*S EENTRO = -0.00201826
eigenvalues EBANDS = -2428.65203101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81450631 eV
energy without entropy = -414.81248804 energy(sigma->0) = -414.81383355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.2318738E-01 (-0.2254679E-04)
number of electron 674.0000009 magnetization -0.0160570
augmentation part 200.1204879 magnetization 0.0003462
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.333829 electrons x Angstroem
Tr[quadrupol] -14397.000965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003260 eV
added-field ion interaction -33.688942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71992E-02 rms(broyden)= 0.71989E-02
rms(prec ) = 0.82788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
24.4442 10.4272 3.0382 2.2853 2.2853 1.8406 1.8406 1.4219 1.4219 1.2557
1.2557 1.2876 0.9678 0.9678 0.6846 0.6846 0.7423 0.7423 0.6594 0.6594
0.5663 0.5663 0.4947 0.4256 0.1171 0.3669 0.3669 0.3347 0.3138 0.3022
0.1811 0.1669 0.1678 0.1690 0.2852 0.1988 0.2070 0.2440 0.2440 0.2288
0.2536 0.2536 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.96010154
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403219.76997535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.33055236
PAW double counting = 61040.73159189 -59418.85126711
entropy T*S EENTRO = -0.00192998
eigenvalues EBANDS = -2429.87734799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83769369 eV
energy without entropy = -414.83576371 energy(sigma->0) = -414.83705036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10877
total energy-change (2. order) :-0.3031244E-01 (-0.3584633E-04)
number of electron 674.0000009 magnetization 0.0718027
augmentation part 200.1220570 magnetization 0.0805802
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.335693 electrons x Angstroem
Tr[quadrupol] -14397.054522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003297 eV
added-field ion interaction -31.873947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63702E-02 rms(broyden)= 0.63698E-02
rms(prec ) = 0.80472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
15.1712 9.5093 2.6902 2.6249 2.2349 1.3786 1.3786 1.3871 1.3871 1.0734
0.9558 0.9558 0.7972 0.7972 0.7279 0.7279 0.5929 0.5929 0.5769 0.5278
0.4741 0.1259 0.3960 0.3815 0.3556 0.3337 0.1778 0.1669 0.1689 0.1684
0.3101 0.3060 0.2067 0.2245 0.2245 0.2784 0.2449 0.2449 0.2526 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.77506018
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403219.44559340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.30365582
PAW double counting = 61040.12891071 -59418.24773727
entropy T*S EENTRO = -0.00191354
eigenvalues EBANDS = -2432.02096957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86800613 eV
energy without entropy = -414.86609258 energy(sigma->0) = -414.86736828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11650
total energy-change (2. order) :-0.1544448E-01 (-0.3136278E-04)
number of electron 674.0000009 magnetization 0.0503791
augmentation part 200.1229149 magnetization 0.0409664
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.337730 electrons x Angstroem
Tr[quadrupol] -14397.156801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003337 eV
added-field ion interaction -30.052031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53505E-02 rms(broyden)= 0.53501E-02
rms(prec ) = 0.60061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
15.3866 9.8095 2.8425 2.6772 2.2817 1.3683 1.3683 1.4139 1.4139 1.1302
1.1302 0.7821 0.7821 0.8414 0.8414 0.7328 0.6029 0.6029 0.5738 0.5448
0.4745 0.4173 0.1245 0.3875 0.3556 0.3361 0.3361 0.1761 0.1669 0.1689
0.1685 0.3116 0.3058 0.2068 0.2235 0.2235 0.2782 0.2449 0.2449 0.2524
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.59693529
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403220.21060676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29487519
PAW double counting = 61040.32268624 -59418.43825800
entropy T*S EENTRO = -0.00187224
eigenvalues EBANDS = -2433.08779125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88345060 eV
energy without entropy = -414.88157836 energy(sigma->0) = -414.88282652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8514
total energy-change (2. order) :-0.5245405E-02 (-0.4705418E-05)
number of electron 674.0000009 magnetization 0.0089344
augmentation part 200.1235194 magnetization 0.0011504
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.339927 electrons x Angstroem
Tr[quadrupol] -14397.225356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003380 eV
added-field ion interaction -29.233266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36771E-02 rms(broyden)= 0.36768E-02
rms(prec ) = 0.43042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
15.9576 9.8833 2.8896 2.6574 2.3962 1.3945 1.3945 1.8089 1.2696 1.2696
1.2273 0.9154 0.9154 0.7231 0.7231 0.7338 0.5824 0.5824 0.6249 0.5830
0.5378 0.4754 0.4127 0.1241 0.3831 0.3558 0.3330 0.3220 0.3104 0.3053
0.1770 0.1669 0.1689 0.1684 0.2067 0.2256 0.2256 0.2747 0.2445 0.2445
0.2472 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.41565726
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403220.63075025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29015747
PAW double counting = 61039.91093811 -59418.02690440
entropy T*S EENTRO = -0.00187815
eigenvalues EBANDS = -2433.48649699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88869601 eV
energy without entropy = -414.88681786 energy(sigma->0) = -414.88806996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7625
total energy-change (2. order) :-0.2468144E-02 (-0.2995526E-05)
number of electron 674.0000009 magnetization -0.0068095
augmentation part 200.1240426 magnetization -0.0072574
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.343400 electrons x Angstroem
Tr[quadrupol] -14397.206922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003450 eV
added-field ion interaction -30.556514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29533E-02 rms(broyden)= 0.29530E-02
rms(prec ) = 0.39174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
16.5018 9.8992 2.7939 2.7939 2.6878 1.9101 1.3781 1.3781 1.3037 1.3037
1.2946 0.9637 0.9637 0.7666 0.7666 0.7192 0.7192 0.5838 0.5838 0.5815
0.5370 0.5013 0.4403 0.1218 0.3986 0.3805 0.3492 0.3336 0.3083 0.3083
0.1778 0.1669 0.1689 0.1684 0.2901 0.2067 0.2258 0.2258 0.2740 0.2444
0.2444 0.2459 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.09233970
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403221.25727825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28847708
PAW double counting = 61039.50776920 -59417.62443762
entropy T*S EENTRO = -0.00186248
eigenvalues EBANDS = -2431.53675271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89116415 eV
energy without entropy = -414.88930167 energy(sigma->0) = -414.89054332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7339
total energy-change (2. order) :-0.1308907E-02 (-0.2043900E-05)
number of electron 674.0000009 magnetization -0.0162099
augmentation part 200.1241848 magnetization -0.0132666
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.345726 electrons x Angstroem
Tr[quadrupol] -14397.178559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003497 eV
added-field ion interaction -31.795041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24580E-02 rms(broyden)= 0.24576E-02
rms(prec ) = 0.33417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
16.6897 9.8861 3.2110 2.7966 2.5694 1.3392 1.3392 1.7815 1.4405 1.4405
1.3979 0.9541 0.9541 0.8117 0.8117 0.7337 0.7337 0.6550 0.6550 0.5797
0.5348 0.5348 0.4539 0.4143 0.1209 0.3848 0.3508 0.3392 0.3343 0.1773
0.1669 0.1685 0.1689 0.3108 0.3062 0.2067 0.2242 0.2242 0.2857 0.2735
0.2447 0.2447 0.2519 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.85376533
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403221.76517068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28849442
PAW double counting = 61039.39729455 -59417.51352191
entropy T*S EENTRO = -0.00185584
eigenvalues EBANDS = -2429.79205987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89247306 eV
energy without entropy = -414.89061722 energy(sigma->0) = -414.89185444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7149
total energy-change (2. order) :-0.9832736E-03 (-0.1771321E-05)
number of electron 674.0000009 magnetization -0.0137018
augmentation part 200.1243894 magnetization -0.0087714
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.347465 electrons x Angstroem
Tr[quadrupol] -14397.147839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003532 eV
added-field ion interaction -32.991612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13895E-02 rms(broyden)= 0.13890E-02
rms(prec ) = 0.17462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
13.2674 9.1091 3.5850 2.6962 1.5980 1.5980 1.9109 1.8426 1.6251 1.1778
0.7619 0.7619 0.8599 0.8599 0.6777 0.6777 0.6205 0.6205 0.5288 0.5288
0.4676 0.1251 0.3932 0.3932 0.3524 0.1710 0.1669 0.1681 0.1688 0.3298
0.3179 0.3015 0.2199 0.2867 0.2738 0.2542 0.2410 0.2410 0.2481 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.65716004
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403222.23437005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28858628
PAW double counting = 61039.32070617 -59417.43717652
entropy T*S EENTRO = -0.00185587
eigenvalues EBANDS = -2428.12708732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89345633 eV
energy without entropy = -414.89160046 energy(sigma->0) = -414.89283771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6684
total energy-change (2. order) :-0.6125918E-03 (-0.9040899E-06)
number of electron 674.0000009 magnetization -0.0260213
augmentation part 200.1245582 magnetization -0.0223805
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.349062 electrons x Angstroem
Tr[quadrupol] -14397.114958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003565 eV
added-field ion interaction -34.184809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10888E-02 rms(broyden)= 0.10882E-02
rms(prec ) = 0.12205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
13.5411 9.0952 3.7341 2.6737 1.6097 1.6097 1.9924 1.9924 1.5580 1.1246
1.0597 0.7680 0.7680 0.8229 0.6666 0.6666 0.6956 0.6259 0.5558 0.5558
0.4716 0.1192 0.3982 0.3982 0.3524 0.3524 0.1735 0.1668 0.1679 0.1689
0.3210 0.3210 0.2999 0.2176 0.2831 0.2730 0.2543 0.2416 0.2416 0.2478
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.46392996
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403222.69297982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28909813
PAW double counting = 61039.27733328 -59417.39458716
entropy T*S EENTRO = -0.00185997
eigenvalues EBANDS = -2426.47558428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89406892 eV
energy without entropy = -414.89220895 energy(sigma->0) = -414.89344893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6505
total energy-change (2. order) :-0.2401151E-03 (-0.5325025E-06)
number of electron 674.0000009 magnetization -0.0176431
augmentation part 200.1247775 magnetization -0.0117223
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.350195 electrons x Angstroem
Tr[quadrupol] -14397.125946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003588 eV
added-field ion interaction -34.295703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12892E-02 rms(broyden)= 0.12888E-02
rms(prec ) = 0.14107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
13.5629 9.2764 3.8687 2.6605 1.6562 1.6562 2.0492 2.0492 1.7543 1.1843
1.1843 0.7732 0.7732 0.8266 0.8266 0.6646 0.6646 0.6217 0.6217 0.4883
0.4883 0.4799 0.1172 0.3964 0.3964 0.3503 0.1793 0.1689 0.1676 0.1670
0.3252 0.3252 0.3093 0.2146 0.2146 0.2834 0.2731 0.2564 0.2419 0.2489
0.2489 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.35301299
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403222.92535243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28932386
PAW double counting = 61039.29171344 -59417.41051967
entropy T*S EENTRO = -0.00185748
eigenvalues EBANDS = -2426.13121070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89430904 eV
energy without entropy = -414.89245156 energy(sigma->0) = -414.89368988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5082
total energy-change (2. order) :-0.1563929E-03 (-0.3605941E-06)
number of electron 674.0000009 magnetization -0.0137614
augmentation part 200.1248890 magnetization -0.0095566
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.350806 electrons x Angstroem
Tr[quadrupol] -14397.133280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003600 eV
added-field ion interaction -34.355565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78436E-03 rms(broyden)= 0.78368E-03
rms(prec ) = 0.81892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
13.5559 9.3000 4.0168 2.6583 1.6922 1.6922 2.0632 2.0632 1.6765 1.5459
1.2098 0.7811 0.7811 0.8198 0.8198 0.6877 0.6877 0.6562 0.6412 0.4879
0.4879 0.4988 0.1171 0.3965 0.3965 0.3470 0.3347 0.3347 0.3252 0.3127
0.1741 0.1689 0.1675 0.1670 0.2071 0.2071 0.2845 0.2545 0.2440 0.2440
0.2469 0.2469 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.29313815
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403223.09539366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28949596
PAW double counting = 61039.41953222 -59417.53987253
entropy T*S EENTRO = -0.00185348
eigenvalues EBANDS = -2425.90009302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89446543 eV
energy without entropy = -414.89261195 energy(sigma->0) = -414.89384760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5723
total energy-change (2. order) :-0.8102867E-04 (-0.2894300E-06)
number of electron 674.0000009 magnetization -0.0105573
augmentation part 200.1250965 magnetization -0.0071654
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.349719 electrons x Angstroem
Tr[quadrupol] -14397.934830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003578 eV
added-field ion interaction -18.597661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13610E-02 rms(broyden)= 0.13605E-02
rms(prec ) = 0.19324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
13.7790 9.8131 4.0218 2.7139 1.7421 1.7421 2.0656 2.0656 1.7001 1.7001
1.0320 1.0320 0.7699 0.7699 0.7849 0.7849 0.6983 0.6983 0.5940 0.5940
0.0661 0.4950 0.4950 0.3945 0.3945 0.3915 0.1859 0.1727 0.1670 0.1673
0.1689 0.3437 0.3437 0.2179 0.3255 0.3182 0.2987 0.2787 0.2728 0.2535
0.2406 0.2483 0.2447 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.05106493
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403223.21049380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28960290
PAW double counting = 61039.44331207 -59417.56415655
entropy T*S EENTRO = -0.00185191
eigenvalues EBANDS = -2441.54260504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89454646 eV
energy without entropy = -414.89269455 energy(sigma->0) = -414.89392916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3295
total energy-change (2. order) :-0.2753056E-04 (-0.5739711E-07)
number of electron 674.0000009 magnetization -0.0062656
augmentation part 200.1250761 magnetization -0.0037670
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.349876 electrons x Angstroem
Tr[quadrupol] -14398.307107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003581 eV
added-field ion interaction -11.298703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67928E-03 rms(broyden)= 0.67855E-03
rms(prec ) = 0.92871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
11.8373 5.6555 4.4386 2.3251 2.1188 2.1188 1.8524 1.2327 1.2327 1.4245
1.0672 0.6987 0.6987 0.7876 0.7876 0.6366 0.6366 0.0578 0.5348 0.5348
0.4839 0.4839 0.3903 0.1670 0.1723 0.1690 0.1833 0.1957 0.3745 0.3615
0.2165 0.3246 0.3246 0.3026 0.2468 0.2468 0.2499 0.2865 0.2714 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.35001897
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403223.22841563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28955329
PAW double counting = 61039.42396345 -59417.54468116
entropy T*S EENTRO = -0.00185314
eigenvalues EBANDS = -2448.82374071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89457399 eV
energy without entropy = -414.89272085 energy(sigma->0) = -414.89395628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) :-0.4230170E-04 (-0.1619832E-06)
number of electron 674.0000009 magnetization -0.0029766
augmentation part 200.1250001 magnetization -0.0015090
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.350791 electrons x Angstroem
Tr[quadrupol] -14398.467320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003600 eV
added-field ion interaction -8.188378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92345E-03 rms(broyden)= 0.92283E-03
rms(prec ) = 0.13188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
11.8422 5.6992 4.7259 2.3205 2.1944 2.1944 1.8502 1.2130 1.2130 1.5430
1.1049 0.6979 0.6979 0.8033 0.8033 0.0062 0.6509 0.6509 0.5265 0.5265
0.5272 0.4670 0.4670 0.4057 0.3750 0.3615 0.1720 0.1670 0.1691 0.1830
0.1956 0.3198 0.2172 0.3055 0.2303 0.2866 0.2808 0.2722 0.2462 0.2536
0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.46032599
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403223.22930752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28941026
PAW double counting = 61039.40078271 -59417.52106379
entropy T*S EENTRO = -0.00185669
eigenvalues EBANDS = -2451.93348819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89461629 eV
energy without entropy = -414.89275960 energy(sigma->0) = -414.89399739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3707
total energy-change (2. order) :-0.1245898E-04 (-0.6281610E-07)
number of electron 674.0000009 magnetization -0.0003257
augmentation part 200.1249977 magnetization 0.0004008
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.351469 electrons x Angstroem
Tr[quadrupol] -14398.526167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003614 eV
added-field ion interaction -7.155554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10851E-02 rms(broyden)= 0.10847E-02
rms(prec ) = 0.15862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1558
11.9395 5.8716 4.6846 2.2325 2.2325 2.2922 1.3182 1.3182 1.8281 1.6578
1.1082 0.7334 0.7334 0.8042 0.8042 0.0047 0.6798 0.6326 0.6326 0.5386
0.5386 0.4783 0.4783 0.4016 0.1670 0.1710 0.1691 0.1830 0.1931 0.3753
0.3570 0.3406 0.3224 0.2125 0.2207 0.3030 0.2866 0.2723 0.2791 0.2460
0.2522 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.49313548
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403223.31180746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28956902
PAW double counting = 61039.42476397 -59417.54529126
entropy T*S EENTRO = -0.00185712
eigenvalues EBANDS = -2452.88372231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89462875 eV
energy without entropy = -414.89277163 energy(sigma->0) = -414.89400971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.1251669E-04 (-0.4356288E-07)
number of electron 674.0000009 magnetization -0.0004804
augmentation part 200.1249932 magnetization -0.0003157
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.351890 electrons x Angstroem
Tr[quadrupol] -14398.529953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003623 eV
added-field ion interaction -7.164118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11139E-02 rms(broyden)= 0.11134E-02
rms(prec ) = 0.16309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
11.9398 5.8471 4.8379 2.2850 2.2850 2.2455 1.8257 1.8257 1.3197 1.3197
1.1052 0.7354 0.7354 0.8213 0.8213 0.0038 0.7006 0.6647 0.6647 0.5838
0.5838 0.4817 0.4281 0.4281 0.4086 0.3651 0.3732 0.1670 0.1710 0.1690
0.1799 0.1950 0.1890 0.2172 0.3202 0.3081 0.3007 0.2864 0.2722 0.2781
0.2460 0.2503 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.48456273
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403223.36587397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28969550
PAW double counting = 61039.44280498 -59417.56339990
entropy T*S EENTRO = -0.00185678
eigenvalues EBANDS = -2452.82115476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89464127 eV
energy without entropy = -414.89278449 energy(sigma->0) = -414.89402234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2461
total energy-change (2. order) :-0.3765475E-05 (-0.7566930E-08)
number of electron 674.0000009 magnetization -0.0004804
augmentation part 200.1249932 magnetization -0.0003157
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.352107 electrons x Angstroem
Tr[quadrupol] -14398.532803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003627 eV
added-field ion interaction -7.168532 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.48014436
Ewald energy TEWEN = 353237.68994763
-Hartree energ DENC = -403223.39766279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28975770
PAW double counting = 61039.43735212 -59417.55797620
entropy T*S EENTRO = -0.00185574
eigenvalues EBANDS = -2452.78498543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89464503 eV
energy without entropy = -414.89278930 energy(sigma->0) = -414.89402645
--------------------------------------------------------------------------------------------------------
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 -73.7489 2 -73.7380 3 -73.7429 4 -73.7498 5 -73.7490
6 -73.7510 7 -73.7476 8 -73.7520 9 -73.7550 10 -73.7382
11 -73.7475 12 -73.7358 13 -73.7512 14 -73.7446 15 -73.7536
16 -73.7439 17 -74.2608 18 -74.2740 19 -74.2580 20 -74.2621
21 -74.2577 22 -74.2710 23 -74.2604 24 -74.2802 25 -74.2655
26 -74.2601 27 -74.2652 28 -74.2593 29 -74.2722 30 -74.2667
31 -74.2667 32 -74.2739 33 -74.2850 34 -74.2593 35 -74.2893
36 -74.2661 37 -74.2564 38 -74.2510 39 -74.2614 40 -74.2627
41 -74.2645 42 -74.2632 43 -74.2665 44 -74.2629 45 -74.2549
46 -74.2628 47 -74.2869 48 -74.2535 49 -73.7719 50 -73.7270
51 -73.7784 52 -73.7436 53 -73.7956 54 -73.7231 55 -73.7628
56 -73.7512 57 -73.7456 58 -73.7461 59 -73.7446 60 -73.7488
61 -73.7582 62 -73.7842 63 -73.7324 64 -73.7489 65 -37.7768
66 -39.3300 67 -39.1979 68 -39.8053 69 -75.6430 70 -76.1220
71 -76.5276 72 -77.4251 73 -95.2613
E-fermi : -0.0971 XC(G=0): -5.1579 alpha+bet : -5.3944
Fermi energy: -0.0970722368
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3998 1.00000
2 -20.5156 1.00000
3 -20.4810 1.00000
4 -19.1969 1.00000
5 -11.5165 1.00000
6 -9.6959 1.00000
7 -8.5179 1.00000
8 -8.3402 1.00000
9 -8.2774 1.00000
10 -7.8584 1.00000
11 -7.8567 1.00000
12 -7.8540 1.00000
13 -7.8535 1.00000
14 -7.8493 1.00000
15 -7.8478 1.00000
16 -7.3958 1.00000
17 -7.2119 1.00000
18 -7.1703 1.00000
19 -6.9264 1.00000
20 -6.9249 1.00000
21 -6.9225 1.00000
22 -6.8741 1.00000
23 -6.7844 1.00000
24 -6.7827 1.00000
25 -6.7821 1.00000
26 -6.7752 1.00000
27 -6.7683 1.00000
28 -6.7626 1.00000
29 -6.7616 1.00000
30 -6.7600 1.00000
31 -6.7593 1.00000
32 -6.3236 1.00000
33 -6.3216 1.00000
34 -6.3195 1.00000
35 -6.1227 1.00000
36 -6.0331 1.00000
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39 -6.0191 1.00000
40 -6.0155 1.00000
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63 -5.6554 1.00000
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70 -5.5256 1.00000
71 -5.5232 1.00000
72 -5.2224 1.00000
73 -5.1903 1.00000
74 -5.1842 1.00000
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78 -5.1548 1.00000
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81 -5.0464 1.00000
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84 -5.0200 1.00000
85 -5.0156 1.00000
86 -5.0134 1.00000
87 -4.9912 1.00000
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91 -4.9743 1.00000
92 -4.9727 1.00000
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95 -4.5854 1.00000
96 -4.5780 1.00000
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100 -4.5454 1.00000
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106 -4.5059 1.00000
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115 -4.3735 1.00000
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120 -4.0985 1.00000
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122 -4.0874 1.00000
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124 -4.0751 1.00000
125 -4.0702 1.00000
126 -4.0668 1.00000
127 -4.0605 1.00000
128 -4.0006 1.00000
129 -3.9995 1.00000
130 -3.9937 1.00000
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219 -2.3920 1.00000
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222 -2.3777 1.00000
223 -2.3747 1.00000
224 -2.3302 1.00000
225 -2.3257 1.00000
226 -2.3235 1.00000
227 -2.3218 1.00000
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229 -2.3137 1.00000
230 -2.2663 1.00000
231 -2.2615 1.00000
232 -2.2557 1.00000
233 -2.2065 1.00000
234 -2.1972 1.00000
235 -2.1904 1.00000
236 -2.1206 1.00000
237 -2.1173 1.00000
238 -2.1152 1.00000
239 -2.1097 1.00000
240 -2.1082 1.00000
241 -2.1028 1.00000
242 -2.0683 1.00000
243 -2.0301 1.00000
244 -2.0255 1.00000
245 -2.0211 1.00000
246 -2.0184 1.00000
247 -1.9436 1.00000
248 -1.8634 1.00000
249 -1.7473 1.00000
250 -1.7365 1.00000
251 -1.7264 1.00000
252 -1.7237 1.00000
253 -1.7232 1.00000
254 -1.7169 1.00000
255 -1.6833 1.00000
256 -1.6677 1.00000
257 -1.6494 1.00000
258 -1.6467 1.00000
259 -1.6421 1.00000
260 -1.6384 1.00000
261 -1.6376 1.00000
262 -1.6283 1.00000
263 -1.6115 1.00000
264 -1.6101 1.00000
265 -1.6070 1.00000
266 -1.6041 1.00000
267 -1.5996 1.00000
268 -1.5907 1.00000
269 -1.4420 1.00000
270 -1.4342 1.00000
271 -1.4297 1.00000
272 -1.4240 1.00000
273 -1.4213 1.00000
274 -1.4204 1.00000
275 -1.3711 1.00000
276 -1.3658 1.00000
277 -1.3624 1.00000
278 -1.3611 1.00000
279 -1.3485 1.00000
280 -1.3201 1.00000
281 -1.3166 1.00000
282 -1.3104 1.00000
283 -1.3059 1.00000
284 -1.3044 1.00000
285 -1.2853 1.00000
286 -1.2746 1.00000
287 -1.2448 1.00000
288 -1.1728 1.00000
289 -1.1616 1.00000
290 -1.1553 1.00000
291 -1.1534 1.00000
292 -1.1444 1.00000
293 -1.1404 1.00000
294 -1.1326 1.00000
295 -1.0405 1.00000
296 -1.0386 1.00000
297 -1.0354 1.00000
298 -0.8611 1.00000
299 -0.8548 1.00000
300 -0.8233 1.00000
301 -0.6366 1.00000
302 -0.6336 1.00000
303 -0.6306 1.00000
304 -0.6286 1.00000
305 -0.6255 1.00000
306 -0.6245 1.00000
307 -0.5649 1.00000
308 -0.5611 1.00000
309 -0.4749 1.00000
310 -0.4392 1.00000
311 -0.4322 1.00000
312 -0.4296 1.00000
313 -0.4275 1.00000
314 -0.4066 1.00000
315 -0.3821 1.00000
316 -0.3172 1.00000
317 -0.3009 1.00000
318 -0.2834 1.00000
319 -0.2291 1.00060
320 -0.2279 1.00067
321 -0.2260 1.00081
322 -0.1219 0.86768
323 -0.1113 0.73038
324 -0.0663 0.07287
325 -0.0654 0.06580
326 -0.0605 0.02942
327 -0.0592 0.02164
328 -0.0570 0.00942
329 -0.0538 -0.00514
330 -0.0518 -0.01225
331 -0.0504 -0.01671
332 -0.0492 -0.02000
333 -0.0414 -0.03322
334 -0.0399 -0.03435
335 -0.0341 -0.03529
336 0.0043 -0.00731
337 0.0048 -0.00707
338 0.0076 -0.00584
339 0.1138 -0.00000
340 0.1577 -0.00000
341 0.1652 -0.00000
342 0.1689 -0.00000
343 0.1795 -0.00000
344 0.1834 -0.00000
345 0.1850 -0.00000
346 0.1858 -0.00000
347 0.2007 -0.00000
348 0.2032 -0.00000
349 0.2055 -0.00000
350 0.2077 -0.00000
351 0.2099 -0.00000
352 0.2129 -0.00000
353 0.2547 -0.00000
354 0.2908 -0.00000
355 0.4900 -0.00000
356 0.4918 -0.00000
357 0.4928 -0.00000
358 0.5169 -0.00000
359 0.5174 -0.00000
360 0.5187 -0.00000
361 0.5791 -0.00000
362 0.8494 -0.00000
363 0.8626 -0.00000
364 0.8885 -0.00000
365 1.9706 0.00000
366 1.9722 0.00000
367 1.9729 0.00000
368 1.9742 0.00000
369 1.9750 0.00000
370 1.9759 0.00000
371 2.2479 0.00000
372 2.2545 0.00000
373 2.2766 0.00000
374 2.2828 0.00000
375 2.2887 0.00000
376 2.2986 0.00000
377 2.3165 0.00000
378 2.3262 0.00000
379 2.4116 0.00000
380 2.4984 0.00000
381 2.5070 0.00000
382 2.5112 0.00000
383 2.5124 0.00000
384 2.5228 0.00000
385 2.5613 0.00000
386 2.6372 0.00000
387 2.6451 0.00000
388 2.6501 0.00000
389 2.9804 0.00000
390 2.9832 0.00000
391 2.9932 0.00000
392 3.2435 0.00000
393 3.5875 0.00000
394 3.6098 0.00000
395 3.6185 0.00000
396 3.6343 0.00000
397 3.6542 0.00000
398 3.6858 0.00000
399 4.4072 0.00000
400 4.4992 0.00000
401 4.5748 0.00000
402 4.5822 0.00000
403 4.5951 0.00000
404 4.6453 0.00000
405 4.7148 0.00000
406 5.1181 0.00000
407 5.3053 0.00000
408 5.4072 0.00000
409 5.4488 0.00000
410 5.4848 0.00000
411 5.4946 0.00000
412 5.4986 0.00000
413 5.5257 0.00000
414 5.5483 0.00000
415 5.7794 0.00000
416 5.8941 0.00000
417 5.9231 0.00000
418 5.9373 0.00000
419 5.9899 0.00000
420 6.0143 0.00000
421 6.0344 0.00000
422 6.0604 0.00000
423 6.0653 0.00000
424 6.1631 0.00000
425 6.2985 0.00000
426 6.3369 0.00000
427 6.4157 0.00000
428 6.4937 0.00000
429 6.5156 0.00000
430 6.5387 0.00000
431 6.5993 0.00000
432 6.6638 0.00000
433 6.7338 0.00000
434 6.7468 0.00000
435 6.7576 0.00000
436 6.8810 0.00000
437 6.9908 0.00000
438 7.0786 0.00000
439 7.1210 0.00000
440 7.1537 0.00000
441 7.2210 0.00000
442 7.2582 0.00000
443 7.2826 0.00000
444 7.3019 0.00000
445 7.3386 0.00000
446 7.3728 0.00000
447 7.4288 0.00000
448 7.5129 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.3997 1.00000
2 -20.5156 1.00000
3 -20.4810 1.00000
4 -19.1968 1.00000
5 -11.5165 1.00000
6 -9.4524 1.00000
7 -8.7745 1.00000
8 -8.5081 1.00000
9 -8.3006 1.00000
10 -8.1604 1.00000
11 -8.1556 1.00000
12 -8.0833 1.00000
13 -7.4621 1.00000
14 -7.3809 1.00000
15 -7.2699 1.00000
16 -7.2686 1.00000
17 -7.1415 1.00000
18 -6.9742 1.00000
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27 -6.5972 1.00000
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30 -6.5310 1.00000
31 -6.5290 1.00000
32 -6.4298 1.00000
33 -6.4263 1.00000
34 -6.3945 1.00000
35 -6.3154 1.00000
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38 -6.2094 1.00000
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158 -3.4647 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72478
E6 (eV) : -19.9513
E8 (eV) : -17.7734
% E8 : 47.11
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 388865.11104388086.14090************ -487.39135 -164.45066 48.86499
Hartree399157.36844398573.87644************ -314.29574 -145.00599 57.61158
E(xc) -2989.37408 -2990.00631 -3008.20881 -0.77889 -0.12182 -0.05616
Local ************************806039.95646 783.16182 306.13552 -114.26441
n-local 309.48595 307.70066 242.79408 -0.46795 0.61051 0.97605
augment 3335.42484 3335.90920 3450.73091 0.83150 -0.53165 0.27253
Kinetic 9849.51553 9849.01252 10168.87028 22.79078 -1.71141 9.15588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62052 -39.32675 -26.61230 -0.11649 0.00531 -0.00036
-------------------------------------------------------------------------------------
Total -69.94045 -70.88468 0.11701 3.73367 -5.07019 2.56011
in kB -36.23314 -36.72231 0.06062 1.93426 -2.62665 1.32628
external pressure = -24.30 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
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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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0.240E+01 0.137E+02 -.780E+03 -.239E+01 -.137E+02 0.780E+03 -.763E-02 0.225E-01 0.371E+00 -.955E-03 0.126E-02 -.627E-01
-.396E+01 -.565E+01 -.783E+03 0.396E+01 0.565E+01 0.782E+03 0.426E-02 0.840E-02 0.403E+00 -.138E-02 -.381E-03 -.634E-01
0.247E+01 0.623E+01 -.783E+03 -.247E+01 -.625E+01 0.783E+03 0.633E-03 0.203E-01 0.385E+00 0.299E-03 -.325E-04 -.634E-01
0.691E+01 -.602E+01 -.774E+03 -.689E+01 0.608E+01 0.774E+03 -.202E-01 -.717E-01 0.409E+00 0.160E-03 -.630E-03 -.628E-01
-.155E+02 -.768E+01 -.746E+03 0.155E+02 0.766E+01 0.746E+03 -.162E-01 0.222E-01 0.370E+00 -.145E-02 0.323E-03 -.637E-01
-.806E+01 0.141E+02 -.742E+03 0.813E+01 -.142E+02 0.742E+03 -.918E-01 0.279E-01 0.427E+00 -.946E-03 0.153E-02 -.635E-01
-.189E+01 -.844E+01 -.718E+03 0.188E+01 0.844E+01 0.718E+03 0.388E-02 -.131E-01 0.294E+00 0.424E-03 -.237E-03 -.642E-01
-.933E+01 0.539E+01 -.770E+03 0.934E+01 -.549E+01 0.770E+03 -.202E-01 0.111E+00 0.432E+00 -.660E-03 0.770E-03 -.636E-01
-.654E+01 -.153E+02 -.755E+03 0.653E+01 0.154E+02 0.755E+03 0.158E-01 -.117E+00 0.475E+00 -.106E-03 -.141E-02 -.632E-01
-.176E+01 -.110E+01 -.788E+03 0.174E+01 0.111E+01 0.787E+03 0.164E-01 -.751E-02 0.362E+00 0.549E-03 -.666E-03 -.627E-01
0.376E+01 -.184E+02 -.771E+03 -.377E+01 0.183E+02 0.771E+03 0.887E-02 0.526E-01 0.258E+00 0.133E-02 -.130E-02 -.626E-01
-.301E+01 0.629E+01 -.784E+03 0.302E+01 -.629E+01 0.784E+03 -.196E-01 0.198E-02 0.372E+00 0.108E-03 0.544E-03 -.618E-01
0.128E+02 0.575E+02 -.242E+04 -.129E+02 -.582E+02 0.242E+04 0.116E+00 0.643E+00 0.178E+01 0.652E-03 0.826E-03 -.206E-01
0.246E+02 0.584E+02 -.261E+04 -.246E+02 -.587E+02 0.261E+04 0.195E-01 0.221E+00 0.933E+00 0.372E-03 0.522E-03 -.193E-01
0.659E+02 0.556E+02 -.251E+04 -.664E+02 -.565E+02 0.250E+04 0.572E+00 0.826E+00 0.225E+01 0.130E-02 -.164E-05 -.203E-01
-.106E+02 0.655E+02 -.258E+04 0.106E+02 -.656E+02 0.258E+04 -.236E-01 0.977E-01 0.856E+00 -.725E-04 0.577E-03 -.188E-01
0.205E+02 -.806E+02 -.246E+04 -.202E+02 0.814E+02 0.246E+04 -.316E+00 -.845E+00 0.212E+01 0.148E-02 0.280E-04 -.203E-01
0.110E+02 -.236E+02 -.262E+04 -.111E+02 0.236E+02 0.262E+04 0.648E-01 -.685E-01 0.851E+00 0.669E-03 0.156E-03 -.183E-01
0.507E+02 -.289E+02 -.257E+04 -.511E+02 0.291E+02 0.257E+04 0.374E+00 -.234E+00 0.118E+01 0.695E-03 0.290E-03 -.198E-01
0.829E+01 0.691E+01 -.264E+04 -.831E+01 -.689E+01 0.264E+04 0.205E-01 -.117E-01 0.941E+00 -.273E-04 0.507E-03 -.186E-01
0.114E+02 0.185E+02 -.264E+04 -.115E+02 -.186E+02 0.264E+04 0.510E-01 0.120E+00 0.931E+00 0.232E-03 -.767E-03 -.188E-01
-.411E+00 0.118E+02 -.262E+04 0.322E+00 -.118E+02 0.261E+04 0.801E-01 0.210E-01 0.966E+00 -.433E-03 -.111E-03 -.192E-01
-.261E+02 0.195E+02 -.263E+04 0.261E+02 -.196E+02 0.263E+04 0.246E-02 0.614E-01 0.913E+00 -.538E-03 -.582E-03 -.185E-01
-.763E+02 0.223E+02 -.252E+04 0.766E+02 -.225E+02 0.252E+04 -.301E+00 0.164E+00 0.813E+00 -.153E-02 0.715E-03 -.197E-01
-.122E+02 -.214E+02 -.263E+04 0.122E+02 0.215E+02 0.263E+04 -.477E-01 -.609E-01 0.916E+00 -.870E-03 -.800E-03 -.194E-01
-.425E+02 -.828E+02 -.247E+04 0.429E+02 0.831E+02 0.247E+04 -.369E+00 -.218E+00 0.411E+00 -.558E-03 -.381E-03 -.209E-01
-.672E+01 -.491E+02 -.262E+04 0.677E+01 0.492E+02 0.262E+04 -.483E-01 -.140E+00 0.897E+00 0.229E-03 -.115E-02 -.190E-01
-.344E+02 -.294E+02 -.261E+04 0.344E+02 0.295E+02 0.261E+04 -.385E-01 -.472E-01 0.932E+00 -.167E-02 0.980E-04 -.194E-01
-.254E+02 0.502E+02 -.260E+03 0.250E+02 -.490E+02 0.261E+03 -.839E+00 0.209E+01 0.571E+00 0.504E-05 -.894E-05 0.154E-02
-.434E+02 -.510E+02 -.253E+03 0.470E+02 0.553E+02 0.246E+03 -.319E+01 -.367E+01 0.581E+01 -.751E-06 0.308E-04 0.119E-02
-.333E+02 0.307E+02 -.310E+03 0.391E+02 -.332E+02 0.312E+03 -.645E+01 0.308E+01 -.230E+01 0.176E-03 -.582E-04 0.168E-02
0.179E+02 -.919E+02 -.327E+03 -.180E+02 0.990E+02 0.329E+03 0.191E-01 -.756E+01 -.226E+01 -.238E-06 0.227E-03 0.176E-02
-.383E+02 -.100E+03 -.171E+04 0.191E+02 0.972E+02 0.174E+04 0.198E+02 0.303E+00 -.253E+02 0.200E-03 0.228E-03 0.909E-02
0.166E+03 -.518E+00 -.182E+04 -.198E+03 -.220E+02 0.180E+04 0.322E+02 0.227E+02 0.186E+02 0.865E-04 0.456E-04 0.992E-02
-.218E+03 0.207E+03 -.162E+04 0.241E+03 -.224E+03 0.161E+04 -.265E+02 0.179E+02 0.105E+02 0.222E-03 -.252E-03 0.107E-01
0.248E+03 -.529E+02 -.162E+04 -.295E+03 0.674E+02 0.161E+04 0.467E+02 -.154E+02 0.606E+01 -.317E-03 0.166E-03 0.113E-01
-.134E+03 -.673E+01 -.171E+04 0.137E+03 0.119E+02 0.172E+04 0.148E+01 -.659E+01 -.137E+02 0.670E-04 0.434E-04 0.114E-01
-----------------------------------------------------------------------------------------------
-.634E+02 -.133E+02 0.369E+01 -.369E-12 -.711E-13 0.159E-11 0.634E+02 0.133E+02 -.110E+01 0.349E-03 0.284E-03 -.260E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00189 6.36653 0.01997 0.003178 -0.003482 -0.004152
9.61855 8.76683 0.01514 0.003394 -0.002651 0.007715
8.23278 6.36720 0.02028 -0.001352 -0.003358 -0.021922
6.84466 8.76743 0.02601 -0.000435 -0.001450 -0.009349
12.38685 3.96487 0.02121 0.005502 -0.001562 -0.004168
11.00402 1.56254 0.03022 0.001130 -0.001543 -0.000916
9.61825 3.96475 0.02307 -0.000720 -0.003049 -0.014216
2.68934 1.56524 0.02151 -0.002144 0.001920 0.003776
15.15972 8.76668 0.03013 0.003435 -0.002509 -0.001168
13.77171 6.36776 0.01658 0.003977 -0.002046 -0.004162
12.38718 8.76599 0.02187 0.003559 -0.001044 0.005339
5.45873 6.36703 0.01627 0.002169 -0.005276 -0.010264
8.23096 1.56217 0.02645 0.001739 0.001303 -0.002374
6.84704 3.96352 0.02015 -0.002750 0.000756 -0.006021
5.45993 1.56338 0.02638 0.002221 -0.001404 -0.004473
4.07325 3.96385 0.01789 0.003545 0.001769 -0.012946
12.38788 7.16166 2.31776 0.003407 -0.002544 -0.004379
11.00439 4.75812 2.31769 -0.001047 -0.000984 -0.016323
9.61917 7.16457 2.31411 -0.001778 -0.003262 -0.010313
13.77374 4.76051 2.30776 0.007107 0.001892 0.003035
11.00405 9.56091 2.32293 0.001042 0.000178 0.001618
4.07890 2.36233 2.32220 -0.004990 0.000288 -0.019013
8.23567 9.56634 2.31435 -0.003954 -0.003060 0.000106
12.39408 2.35797 2.32202 0.000963 0.009744 0.002690
8.23306 4.76005 2.31120 -0.004440 0.005240 -0.012512
6.84374 7.16179 2.31194 0.004133 -0.000756 -0.005762
5.45941 4.75865 2.30668 -0.000903 0.008877 -0.002144
15.15995 7.15966 2.31567 0.003441 -0.001750 -0.003352
9.61958 2.35566 2.32091 -0.002439 0.005706 -0.004995
13.77307 9.56095 2.32625 0.006011 0.000646 -0.005405
6.84607 2.35939 2.32228 0.001515 0.000003 -0.008895
16.54740 9.55641 2.33325 0.001969 -0.002000 -0.003022
5.46279 3.15399 4.57701 -0.009099 0.000123 -0.023895
4.06903 5.55326 4.55323 0.007244 0.006901 0.001616
2.68510 3.15299 4.57530 0.012238 0.007138 0.009485
12.38461 5.55124 4.56975 0.003015 0.003465 -0.012313
6.84582 0.75618 4.58731 0.005578 0.007206 -0.008918
11.00246 7.95752 4.58162 0.002861 0.005412 -0.015649
4.07384 0.75969 4.58316 -0.000878 -0.003010 -0.011570
13.77449 7.96293 4.57650 -0.002347 -0.005666 -0.004234
9.62375 5.55405 4.56452 -0.006731 -0.000104 -0.011207
8.24217 3.15080 4.56884 -0.015997 0.013666 0.008648
6.84731 5.55768 4.55255 -0.000959 -0.010972 0.002617
11.00805 3.14474 4.57783 -0.011648 0.019995 -0.003796
8.23105 7.97428 4.56055 0.006814 -0.015693 -0.004099
1.30151 0.75634 4.58732 0.000994 -0.000769 -0.017280
5.45975 7.95436 4.58724 0.001660 -0.004900 -0.012552
9.61974 0.75278 4.59042 -0.007171 0.006491 -0.009038
6.84721 3.94000 6.83787 -0.006568 0.020145 0.022682
5.45460 1.54276 6.88728 0.015378 0.022064 -0.017812
4.04992 3.94430 6.84648 0.045416 -0.000096 -0.019900
8.23191 1.54719 6.88734 0.000667 0.018715 -0.006473
5.45703 6.35418 6.84222 -0.000682 -0.002004 -0.032686
15.15468 8.75499 6.89212 0.002795 0.000581 -0.009905
13.75570 6.36049 6.84228 -0.002997 0.006505 -0.002728
12.38544 8.75519 6.88748 0.001440 0.011784 -0.012513
2.68031 1.54653 6.88733 0.006359 0.002479 -0.017541
12.38040 3.95046 6.87909 -0.008876 0.005155 -0.019389
11.00052 1.54854 6.89405 -0.007424 0.011161 -0.026930
9.62961 3.94849 6.86721 -0.015973 -0.016333 -0.047534
9.61810 8.75996 6.88223 -0.006578 -0.011812 -0.021919
8.24842 6.37671 6.81931 -0.018462 0.057229 -0.159736
6.84728 8.75957 6.88611 -0.000597 -0.013450 -0.023188
11.00385 6.35637 6.88030 -0.012963 -0.009187 -0.037886
8.27917 3.75684 9.43043 -1.122228 3.060870 0.850096
8.14354 5.40572 8.72283 0.398638 0.670013 -0.385290
5.55874 4.84176 9.56064 -0.618588 0.527604 -0.272748
4.71083 6.17309 9.53528 -0.051730 -0.495365 -0.082385
7.73625 4.93107 9.47612 0.465200 -2.396612 -1.268226
4.68803 5.23008 9.24394 0.658335 0.167370 0.402883
8.72274 3.38583 10.80928 -2.934254 0.732620 2.540696
6.32312 4.69325 11.44105 -0.735403 -0.924907 0.234971
7.69509 4.32142 11.67619 3.927037 -1.468407 -1.306388
-----------------------------------------------------------------------------------
total drift: -0.000178 -0.000105 -0.002254
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.6194293774 eV
energy without entropy= -452.6175736412 energy(sigma->0) = -452.61881080
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.790
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.201 7.791
10 0.374 0.213 7.203 7.790
11 0.375 0.214 7.201 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 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 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 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 7.834
33 0.366 0.275 7.194 7.835
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.198 7.838
42 0.366 0.274 7.198 7.837
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.198 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.199 7.836
49 0.369 0.215 7.215 7.798
50 0.375 0.213 7.206 7.793
51 0.366 0.212 7.210 7.788
52 0.375 0.214 7.204 7.793
53 0.365 0.215 7.210 7.790
54 0.375 0.213 7.206 7.794
55 0.376 0.215 7.209 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.214 7.204 7.794
59 0.375 0.214 7.202 7.792
60 0.376 0.216 7.210 7.802
61 0.376 0.216 7.202 7.794
62 0.382 0.225 7.220 7.828
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.203 7.794
65 0.841 0.423 0.196 1.459
66 1.198 0.719 0.355 2.272
67 1.126 0.615 0.330 2.072
68 1.163 0.610 0.340 2.113
69 0.152 0.627 0.000 0.779
70 0.148 0.636 0.000 0.784
71 0.157 0.609 0.000 0.766
72 0.156 0.623 0.000 0.779
73 0.535 0.668 0.086 1.290
--------------------------------------------------
tot 29.16 21.14 462.16 512.46
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): 6207.226
User time (sec): 4966.865
System time (sec): 1240.361
Elapsed time (sec): 6211.206
Maximum memory used (kb): 215392.
Average memory used (kb): N/A
Minor page faults: 172257
Major page faults: 0
Voluntary context switches: 2805