./iterations/neb0_image03_iter61_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 2024.09.23 13:19:30
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- 2 2.77 3 2.77 10 2.77 11 2.77 5 2.77 7 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.78 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.78 26 2.79 23 2.79
32 2.81
5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 16 2.77 8 2.77 6 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 13 2.77 7 2.77 5 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.78 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 4 2.77 2 2.77 23 2.79 22 2.79
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 10 2.77 4 2.77 12 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 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 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 16 2.77 10 2.77 3 2.77 14 2.78 27 2.79 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 15 2.77 11 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 13 2.77 2 2.77 14 2.77 8 2.77 16 2.77 22 2.79 31 2.79
21 2.80
16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.80
22 2.81
17 0.744 0.746 0.080- 19 2.77 30 2.77 21 2.77 40 2.77 36 2.77 28 2.77 20 2.77 38 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 17 2.77 25 2.77 29 2.78 19 2.78
44 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 41 2.76 45 2.76 21 2.77 17 2.77 23 2.77 38 2.77 18 2.78 25 2.78
26 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 27 2.77 17 2.77 24 2.77 28 2.77 36 2.77 22 2.77
35 2.78 5 2.79 16 2.80 10 2.80
21 0.495 0.996 0.080- 19 2.77 37 2.77 30 2.77 17 2.77 31 2.77 23 2.77 38 2.77 39 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.75 23 2.77 35 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.78 15 2.79 8 2.79 16 2.81
23 0.244 0.996 0.080- 45 2.74 24 2.76 22 2.77 21 2.77 19 2.77 32 2.77 39 2.78 26 2.78
46 2.78 8 2.79 4 2.79 2 2.80
24 0.995 0.245 0.080- 35 2.75 44 2.75 23 2.76 22 2.77 18 2.77 20 2.77 29 2.77 32 2.77
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.74 41 2.76 42 2.77 18 2.77 31 2.77 29 2.78 26 2.78 27 2.78
19 2.78 7 2.78 14 2.79 3 2.79
26 0.244 0.746 0.079- 43 2.74 32 2.76 45 2.76 28 2.77 27 2.78 25 2.78 23 2.78 19 2.78
47 2.78 4 2.79 3 2.79 12 2.80
27 0.244 0.495 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.78 26 2.78 25 2.78
33 2.78 14 2.78 16 2.79 12 2.79
28 0.994 0.746 0.080- 34 2.75 32 2.77 30 2.77 17 2.77 26 2.77 20 2.77 40 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.74 44 2.76 32 2.77 30 2.77 24 2.77 31 2.77 18 2.78 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.995 0.080- 40 2.76 37 2.77 17 2.77 21 2.77 31 2.77 28 2.77 29 2.77 32 2.77
48 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.245 0.080- 42 2.75 33 2.75 21 2.77 30 2.77 22 2.77 29 2.77 25 2.77 27 2.78
37 2.78 13 2.79 15 2.79 14 2.80
32 0.995 0.995 0.080- 47 2.76 48 2.76 46 2.76 26 2.76 28 2.77 29 2.77 30 2.77 24 2.77
23 2.77 9 2.80 4 2.81 6 2.81
33 0.328 0.328 0.157- 22 2.75 31 2.75 49 2.76 39 2.76 37 2.77 35 2.78 27 2.78 34 2.78
51 2.78 43 2.78 42 2.79 50 2.83
34 0.077 0.578 0.156- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 40 2.78 33 2.78 47 2.78
43 2.78 53 2.78 51 2.79 55 2.81
35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 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- 41 2.76 18 2.76 34 2.77 17 2.77 35 2.77 55 2.77 44 2.77 20 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.078 0.158- 40 2.76 38 2.77 21 2.77 30 2.77 33 2.77 39 2.77 42 2.77 48 2.78
31 2.78 52 2.79 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 37 2.77 40 2.77 21 2.77 45 2.77 17 2.77 36 2.77 19 2.77
39 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.75 33 2.76 35 2.77 37 2.77 46 2.77 21 2.77 38 2.78 23 2.78
22 2.78 50 2.80 61 2.80 57 2.80
40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 38 2.77 28 2.77 55 2.77 47 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 62 2.74 18 2.75 19 2.76 36 2.76 25 2.76 38 2.77 43 2.78 42 2.78
60 2.79 44 2.79 45 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.74 31 2.75 25 2.77 49 2.77 48 2.77 44 2.77 37 2.77 41 2.78
33 2.79 60 2.79 43 2.79 52 2.82
43 0.328 0.579 0.156- 26 2.74 25 2.74 27 2.75 47 2.77 62 2.77 41 2.78 34 2.78 33 2.78
49 2.79 42 2.79 53 2.79 45 2.79
44 0.830 0.327 0.157- 35 2.75 24 2.75 46 2.75 29 2.76 60 2.76 48 2.77 36 2.77 42 2.77
18 2.78 41 2.79 58 2.80 59 2.82
45 0.327 0.831 0.157- 62 2.73 23 2.74 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.80 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.75 44 2.75 35 2.76 32 2.76 48 2.77 39 2.77 47 2.77 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 43 2.77 45 2.77 40 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.078 0.158- 32 2.76 40 2.76 47 2.76 42 2.77 44 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.79 59 2.80 54 2.80
49 0.412 0.410 0.234- 33 2.76 42 2.77 50 2.77 52 2.77 53 2.78 43 2.79 51 2.79 60 2.79
62 2.83
50 0.411 0.161 0.237- 61 2.75 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80
33 2.83
51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 34 2.79
53 2.79
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.79 37 2.79
42 2.82
53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 49 2.78 34 2.78 55 2.79 43 2.79 51 2.79
62 2.80
54 0.911 0.911 0.237- 52 2.76 56 2.77 53 2.77 59 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 54 2.77 40 2.77 51 2.79 53 2.79
34 2.81
56 0.661 0.912 0.237- 55 2.76 64 2.76 50 2.76 61 2.77 52 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.75 55 2.77 57 2.77 59 2.77 64 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.663 0.411 0.235- 66 2.71 58 2.75 59 2.76 44 2.76 64 2.77 52 2.78 42 2.79 41 2.79
49 2.79 62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.411 0.666 0.233- 66 2.12 45 2.73 61 2.74 41 2.74 63 2.75 64 2.76 43 2.77 53 2.80
60 2.81 49 2.83
63 0.161 0.912 0.237- 62 2.75 57 2.75 59 2.76 61 2.77 54 2.78 53 2.78 46 2.80 47 2.81
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.76 60 2.77 58 2.78 61 2.78 38 2.80 36 2.81
41 2.82
65 0.534 0.428 0.325- 69 0.99 66 1.56
66 0.468 0.569 0.299- 69 1.02 65 1.56 62 2.12 60 2.71
67 0.247 0.505 0.330- 70 0.98 68 1.55
68 0.106 0.645 0.329- 70 0.97 67 1.55
69 0.444 0.514 0.321- 65 0.99 66 1.02
70 0.151 0.549 0.318- 68 0.97 67 0.98
71 0.596 0.334 0.378-
72 0.345 0.455 0.403-
73 0.474 0.457 0.397-
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660617160 0.662962710 0.000711230
0.411068970 0.912787770 0.000645550
0.410878960 0.662987180 0.000736310
0.160569110 0.912899920 0.000975630
0.910520450 0.412947950 0.000784580
0.910935830 0.162603410 0.001216880
0.660878950 0.412817350 0.000877430
0.160811790 0.162964300 0.000871320
0.910635600 0.912912000 0.001101120
0.910375180 0.663124000 0.000566910
0.660635050 0.912874200 0.000785190
0.160659560 0.662979790 0.000514610
0.660831240 0.162600510 0.001006800
0.411064030 0.412616680 0.000709090
0.410981400 0.162655840 0.000881150
0.160764230 0.412717330 0.000492540
0.744256110 0.745844800 0.079858930
0.744776630 0.495475090 0.079792820
0.494518000 0.746067250 0.079670400
0.994088240 0.495751530 0.079380150
0.494594350 0.995559420 0.080048040
0.244548000 0.245655490 0.079746140
0.244328050 0.996319930 0.079624430
0.994734480 0.245432470 0.080001220
0.494578940 0.495558020 0.079412470
0.244043120 0.745929220 0.079491740
0.244135440 0.495491840 0.079081290
0.994143130 0.745736600 0.079677320
0.744905720 0.245086630 0.079951510
0.744310300 0.995497870 0.080161160
0.494592410 0.245282840 0.079828500
0.994606850 0.995218280 0.080453230
0.327922280 0.327697380 0.156938370
0.077287640 0.578294000 0.156402030
0.077441350 0.328043800 0.157329390
0.827682940 0.578120000 0.157392660
0.577846500 0.078222040 0.157936950
0.577890610 0.828673160 0.157855080
0.327603970 0.079015720 0.157839340
0.827464130 0.829299980 0.157622990
0.578589060 0.578920550 0.156770180
0.579272240 0.327653960 0.156736380
0.327849190 0.578907640 0.156130120
0.829750330 0.326983410 0.157466860
0.326543350 0.831480580 0.156768950
0.077904840 0.078616890 0.158042780
0.077887240 0.828726330 0.157790940
0.828540600 0.078023770 0.158136200
0.411707560 0.410445200 0.234173410
0.411458000 0.160844130 0.237092280
0.160027440 0.410286850 0.234912220
0.661792490 0.160913310 0.236635110
0.160890770 0.661852240 0.234739740
0.910961470 0.911414890 0.237387310
0.909388610 0.662219300 0.235483890
0.661026490 0.911694540 0.237259510
0.160995410 0.160994930 0.237140370
0.911158300 0.411375930 0.236911550
0.911456650 0.161097450 0.237461880
0.663149770 0.411206180 0.235078190
0.411017260 0.912805330 0.237006280
0.411106740 0.665972520 0.233252990
0.161191040 0.912408630 0.237118180
0.661346660 0.662214180 0.237020170
0.534486660 0.427901510 0.324958190
0.468486180 0.569255610 0.298692720
0.247072740 0.505461230 0.329904850
0.106249610 0.644519300 0.328924470
0.443924950 0.514305770 0.321360090
0.150848590 0.548800630 0.318425670
0.596272610 0.334168960 0.378147310
0.345292610 0.454722960 0.403116120
0.473992030 0.457400400 0.397363950
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 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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)
0.66061716 0.66296271 0.00071123
0.41106897 0.91278777 0.00064555
0.41087896 0.66298718 0.00073631
0.16056911 0.91289992 0.00097563
0.91052045 0.41294795 0.00078458
0.91093583 0.16260341 0.00121688
0.66087895 0.41281735 0.00087743
0.16081179 0.16296430 0.00087132
0.91063560 0.91291200 0.00110112
0.91037518 0.66312400 0.00056691
0.66063505 0.91287420 0.00078519
0.16065956 0.66297979 0.00051461
0.66083124 0.16260051 0.00100680
0.41106403 0.41261668 0.00070909
0.41098140 0.16265584 0.00088115
0.16076423 0.41271733 0.00049254
0.74425611 0.74584480 0.07985893
0.74477663 0.49547509 0.07979282
0.49451800 0.74606725 0.07967040
0.99408824 0.49575153 0.07938015
0.49459435 0.99555942 0.08004804
0.24454800 0.24565549 0.07974614
0.24432805 0.99631993 0.07962443
0.99473448 0.24543247 0.08000122
0.49457894 0.49555802 0.07941247
0.24404312 0.74592922 0.07949174
0.24413544 0.49549184 0.07908129
0.99414313 0.74573660 0.07967732
0.74490572 0.24508663 0.07995151
0.74431030 0.99549787 0.08016116
0.49459241 0.24528284 0.07982850
0.99460685 0.99521828 0.08045323
0.32792228 0.32769738 0.15693837
0.07728764 0.57829400 0.15640203
0.07744135 0.32804380 0.15732939
0.82768294 0.57812000 0.15739266
0.57784650 0.07822204 0.15793695
0.57789061 0.82867316 0.15785508
0.32760397 0.07901572 0.15783934
0.82746413 0.82929998 0.15762299
0.57858906 0.57892055 0.15677018
0.57927224 0.32765396 0.15673638
0.32784919 0.57890764 0.15613012
0.82975033 0.32698341 0.15746686
0.32654335 0.83148058 0.15676895
0.07790484 0.07861689 0.15804278
0.07788724 0.82872633 0.15779094
0.82854060 0.07802377 0.15813620
0.41170756 0.41044520 0.23417341
0.41145800 0.16084413 0.23709228
0.16002744 0.41028685 0.23491222
0.66179249 0.16091331 0.23663511
0.16089077 0.66185224 0.23473974
0.91096147 0.91141489 0.23738731
0.90938861 0.66221930 0.23548389
0.66102649 0.91169454 0.23725951
0.16099541 0.16099493 0.23714037
0.91115830 0.41137593 0.23691155
0.91145665 0.16109745 0.23746188
0.66314977 0.41120618 0.23507819
0.41101726 0.91280533 0.23700628
0.41110674 0.66597252 0.23325299
0.16119104 0.91240863 0.23711818
0.66134666 0.66221418 0.23702017
0.53448666 0.42790151 0.32495819
0.46848618 0.56925561 0.29869272
0.24707274 0.50546123 0.32990485
0.10624961 0.64451930 0.32892447
0.44392495 0.51430577 0.32136009
0.15084859 0.54880063 0.31842567
0.59627261 0.33416896 0.37814731
0.34529261 0.45472296 0.40311612
0.47399203 0.45740040 0.39736395
position of ions in cartesian coordinates (Angst):
10.99929592 6.36546062 0.02066295
9.61747286 8.76416504 0.01875478
8.23060935 6.36569557 0.02139158
6.84082789 8.76524185 0.02834440
12.38400435 3.96493479 0.02279394
11.00083737 1.56124257 0.03535330
9.61553025 3.96368083 0.02549146
2.68628841 1.56470766 0.02531395
15.15680634 8.76535783 0.03199019
13.76923199 6.36700925 0.01647010
12.38486592 8.76499490 0.02281166
5.45641114 6.36562461 0.01495066
8.22793695 1.56121472 0.02924997
6.84474504 3.96175409 0.02060077
5.45818370 1.56174597 0.02559953
4.07025436 3.96272048 0.01430947
12.38604518 7.16125603 2.32009452
11.00390435 4.75732213 2.31817387
9.61845709 7.16339189 2.31461727
13.76952945 4.75997638 2.30618481
11.00235076 9.55890005 2.32558862
4.07305774 2.35867014 2.31681770
8.23188939 9.56620211 2.31328173
12.38906324 2.35652880 2.32422839
8.23044753 4.75811839 2.30712378
6.84070221 7.16206659 2.30942677
5.45343885 4.75748296 2.29750220
15.15591755 7.16021714 2.31481831
9.61731984 2.35320821 2.32278419
13.77058510 9.55830907 2.32887503
6.84320911 2.35509213 2.31921046
16.54404780 9.55562458 2.33736037
5.45221502 3.14639834 4.55943816
4.06262370 5.55251091 4.54385619
2.67707859 3.14972450 4.57079823
12.38121611 5.55084025 4.57263638
6.84014574 0.75105177 4.58844931
11.00072248 7.95653554 4.58607079
4.07013179 0.75867231 4.58561351
13.77119365 7.96255398 4.57932802
9.62397521 5.55852676 4.55455183
8.23866597 3.14598144 4.55356986
6.84397600 5.55840280 4.53595654
11.01197411 3.13954313 4.57479206
8.22962356 7.98349109 4.55451610
1.29953184 0.75484293 4.59152393
5.45753031 7.95704606 4.58420737
9.61846683 0.74914807 4.59423801
6.83984230 3.94090454 6.80330234
5.45342460 1.54435078 6.88810256
4.04861241 3.93938414 6.82476656
8.22924132 1.54501501 6.87482067
5.45272403 6.35479840 6.81975560
15.15212007 8.75098328 6.89667389
13.75327883 6.35832274 6.84137495
12.38266640 8.75366835 6.89296099
2.67740709 1.54579869 6.88949969
12.38236171 3.94984098 6.88285192
10.99826344 1.54678304 6.89884033
9.63177517 3.94821112 6.82958839
9.61699690 8.76433364 6.88560405
8.24968380 6.39435942 6.77656192
6.84499972 8.76052471 6.88885502
11.00323438 6.35827358 6.88600759
8.29784996 4.10851194 9.44081916
8.34969858 5.46572848 8.67774391
5.54126921 4.85320442 9.58453156
4.75083873 6.18837555 9.55604916
7.77277905 4.93812559 9.33628568
4.71469153 5.26932925 9.25103370
8.46326292 3.20853545 10.98609138
6.34895797 4.36603907 11.71149553
7.79067771 4.39174661 11.54438112
--------------------------------------------------------------------------------------------------------
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 4612 (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) : 0.4226020E+04 (-0.2538762E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14382.488375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847463
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403907.74674058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94495029
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00341058
eigenvalues EBANDS = 2468.11546941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.01989076 eV
energy without entropy = 4226.01648019 energy(sigma->0) = 4226.01875391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4330792E+04 (-0.3928697E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14382.488375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847463
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403907.74674058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94495029
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00158018
eigenvalues EBANDS = -1862.67433527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.77174431 eV
energy without entropy = -104.77332450 energy(sigma->0) = -104.77227104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3220784E+03 (-0.3012674E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14382.488375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847463
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403907.74674058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94495029
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01061532
eigenvalues EBANDS = -2184.76177166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.85014557 eV
energy without entropy = -426.86076089 energy(sigma->0) = -426.85368401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8489467E+01 (-0.8386458E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14382.488375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847463
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403907.74674058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94495029
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01123475
eigenvalues EBANDS = -2193.25185795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.33961242 eV
energy without entropy = -435.35084717 energy(sigma->0) = -435.34335734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2961000E+00 (-0.2953651E+00)
number of electron 674.0000010 magnetization 69.8690513
augmentation part 188.2882277 magnetization 53.6513331
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14382.488375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99665E+01 rms(broyden)= 0.99661E+01
rms(prec ) = 0.10043E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847463
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403907.74674058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94495029
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01124867
eigenvalues EBANDS = -2193.54797184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.63571240 eV
energy without entropy = -435.64696107 energy(sigma->0) = -435.63946196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.4619629E+02 (-0.1115622E+02)
number of electron 674.0000010 magnetization 67.2580352
augmentation part 199.4836575 magnetization 50.7700936
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.915263 electrons x Angstroem
Tr[quadrupol] -14368.824817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024508 eV
added-field ion interaction 7.754587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73873E+01 rms(broyden)= 0.73867E+01
rms(prec ) = 0.79790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8830
0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.38237213
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403057.49878994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.62934071
PAW double counting = 52079.24880125 -50371.36739168
entropy T*S EENTRO = 0.00443951
eigenvalues EBANDS = -2920.03059970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.43942499 eV
energy without entropy = -389.44386450 energy(sigma->0) = -389.44090483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11423
total energy-change (2. order) :-0.4401579E+03 (-0.4777366E+02)
number of electron 674.0000009 magnetization 65.7884050
augmentation part 181.3559738 magnetization 45.3102547
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.719961 electrons x Angstroem
Tr[quadrupol] -14388.825671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.321119 eV
added-field ion interaction -76.984964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15567E+02 rms(broyden)= 0.15567E+02
rms(prec ) = 0.20893E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5824
1.0335 0.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.34620879
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403852.12528719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.81485465
PAW double counting = 55795.23597894 -54118.54975728
entropy T*S EENTRO = 0.00089941
eigenvalues EBANDS = -2441.51259759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.59729754 eV
energy without entropy = -829.59819695 energy(sigma->0) = -829.59759734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9922
total energy-change (2. order) : 0.3336720E+03 (-0.1062355E+02)
number of electron 674.0000010 magnetization 62.8608365
augmentation part 195.2787268 magnetization 51.1721478
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.338942 electrons x Angstroem
Tr[quadrupol] -14385.802437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.052448 eV
added-field ion interaction 31.318808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91552E+01 rms(broyden)= 0.91549E+01
rms(prec ) = 0.10222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6122
1.3611 0.3136 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.91865191
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403686.37643057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.41521667
PAW double counting = 57757.74837017 -56105.25093209
entropy T*S EENTRO = -0.00569943
eigenvalues EBANDS = -2358.56689463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.92531525 eV
energy without entropy = -495.91961582 energy(sigma->0) = -495.92341544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) : 0.5613711E+02 (-0.6649620E+01)
number of electron 674.0000010 magnetization 60.1484344
augmentation part 198.7984071 magnetization 48.8651110
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.287852 electrons x Angstroem
Tr[quadrupol] -14366.864223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048522 eV
added-field ion interaction -37.808734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66921E+01 rms(broyden)= 0.66917E+01
rms(prec ) = 0.93046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
1.6932 0.6723 0.3588 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.79503637
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403076.97321642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.25022461
PAW double counting = 60584.70127091 -58962.81729128
entropy T*S EENTRO = -0.01188229
eigenvalues EBANDS = -2816.92475126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.78820661 eV
energy without entropy = -439.77632433 energy(sigma->0) = -439.78424585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10353
total energy-change (2. order) : 0.6809826E+02 (-0.3927389E+01)
number of electron 674.0000010 magnetization 57.9007880
augmentation part 199.7396862 magnetization 42.2856755
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.946597 electrons x Angstroem
Tr[quadrupol] -14396.025749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.110856 eV
added-field ion interaction -62.956077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24401E+01 rms(broyden)= 0.24400E+01
rms(prec ) = 0.31232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
1.7929 0.6676 0.6676 0.3342 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.58535967
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403767.46996121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.63815449
PAW double counting = 61005.75041627 -59378.11020785
entropy T*S EENTRO = -0.02569922
eigenvalues EBANDS = -2042.25041104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.68994615 eV
energy without entropy = -371.66424693 energy(sigma->0) = -371.68137974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.3368120E+01 (-0.1428593E+01)
number of electron 674.0000011 magnetization 56.3421059
augmentation part 201.2048524 magnetization 39.1161097
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.392779 electrons x Angstroem
Tr[quadrupol] -14394.104016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004513 eV
added-field ion interaction -13.875022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33175E+01 rms(broyden)= 0.33169E+01
rms(prec ) = 0.41257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
2.1255 0.7099 0.5112 0.5112 0.3026 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.77275701
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403654.39225093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80889043
PAW double counting = 61668.58730910 -60046.38572362
entropy T*S EENTRO = 0.00629746
eigenvalues EBANDS = -2200.64774872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.05806654 eV
energy without entropy = -375.06436400 energy(sigma->0) = -375.06016569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10016
total energy-change (2. order) : 0.2813814E+01 (-0.3983922E+00)
number of electron 674.0000011 magnetization 55.1290934
augmentation part 200.9758737 magnetization 38.3239649
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.015525 electrons x Angstroem
Tr[quadrupol] -14391.345363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.641082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18285E+01 rms(broyden)= 0.18285E+01
rms(prec ) = 0.22105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
2.1225 0.5701 0.5701 0.1203 0.5729 0.4957 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01120350
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403604.66217347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.27347207
PAW double counting = 62317.98262358 -60702.08515618
entropy T*S EENTRO = 0.00594639
eigenvalues EBANDS = -2252.96257151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.24425289 eV
energy without entropy = -372.25019927 energy(sigma->0) = -372.24623502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10114
total energy-change (2. order) :-0.2487596E+01 (-0.2205067E+00)
number of electron 674.0000010 magnetization 53.8579598
augmentation part 200.9298227 magnetization 38.3889089
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.044048 electrons x Angstroem
Tr[quadrupol] -14386.722949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 1.687448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14829E+01 rms(broyden)= 0.14828E+01
rms(prec ) = 0.15759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6704
2.0546 0.6823 0.6823 0.6200 0.6200 0.1203 0.2917 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.33968396
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403517.26221990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.77171266
PAW double counting = 62360.72262174 -60745.03974856
entropy T*S EENTRO = -0.00624176
eigenvalues EBANDS = -2342.45006010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.73184924 eV
energy without entropy = -374.72560747 energy(sigma->0) = -374.72976865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) :-0.3424306E+01 (-0.1058834E+00)
number of electron 674.0000010 magnetization 52.7369066
augmentation part 200.8700107 magnetization 36.4333413
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.130682 electrons x Angstroem
Tr[quadrupol] -14383.874974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000500 eV
added-field ion interaction 4.226465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11484E+01 rms(broyden)= 0.11484E+01
rms(prec ) = 0.12581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6626
2.0253 0.8969 0.8969 0.5130 0.5130 0.4680 0.1203 0.3146 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.87825751
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403463.39577618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.93131610
PAW double counting = 62216.75075174 -60598.66834918
entropy T*S EENTRO = -0.00228954
eigenvalues EBANDS = -2401.84246881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.15615563 eV
energy without entropy = -378.15386610 energy(sigma->0) = -378.15539245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.2850391E+01 (-0.7694540E-01)
number of electron 674.0000010 magnetization 48.8586132
augmentation part 200.7402780 magnetization 33.1235588
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.230960 electrons x Angstroem
Tr[quadrupol] -14383.545701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001561 eV
added-field ion interaction 5.402326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97933E+00 rms(broyden)= 0.97931E+00
rms(prec ) = 0.10410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7440
2.1250 1.2996 1.2996 0.5410 0.5410 0.6712 0.1203 0.3403 0.3009 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.05305830
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403460.81411488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.87832019
PAW double counting = 62166.36062364 -60546.68240438
entropy T*S EENTRO = -0.00345383
eigenvalues EBANDS = -2407.99097808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.00654632 eV
energy without entropy = -381.00309249 energy(sigma->0) = -381.00539504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11836
total energy-change (2. order) :-0.8701829E+01 (-0.2442446E+00)
number of electron 674.0000010 magnetization 46.6992577
augmentation part 200.5191520 magnetization 32.0212953
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.431961 electrons x Angstroem
Tr[quadrupol] -14381.171620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005459 eV
added-field ion interaction 21.703215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11235E+01 rms(broyden)= 0.11235E+01
rms(prec ) = 0.12661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7349
2.2300 1.3089 1.3089 0.7745 0.5652 0.5652 0.4314 0.1203 0.2937 0.2829
0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.35004893
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403415.95108427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.05171241
PAW double counting = 62310.92792908 -60690.81868557
entropy T*S EENTRO = -0.00785684
eigenvalues EBANDS = -2472.45284189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.70837541 eV
energy without entropy = -389.70051857 energy(sigma->0) = -389.70575646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10887
total energy-change (2. order) :-0.1729635E+01 (-0.9309117E-01)
number of electron 674.0000010 magnetization 45.2099065
augmentation part 200.4536195 magnetization 30.7821632
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.506415 electrons x Angstroem
Tr[quadrupol] -14380.308024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007503 eV
added-field ion interaction 29.976896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93317E+00 rms(broyden)= 0.93316E+00
rms(prec ) = 0.10899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
2.1155 1.4534 1.0972 1.0972 0.5808 0.5808 0.6034 0.1203 0.3121 0.3121
0.2556 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.62168589
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403398.60318754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.21310660
PAW double counting = 62342.58716956 -60722.28455920
entropy T*S EENTRO = -0.01242718
eigenvalues EBANDS = -2499.15220085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.43800999 eV
energy without entropy = -391.42558281 energy(sigma->0) = -391.43386760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.2169640E+01 (-0.4239114E-01)
number of electron 674.0000010 magnetization 43.6127351
augmentation part 200.3565656 magnetization 29.8345800
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.530171 electrons x Angstroem
Tr[quadrupol] -14380.587658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008223 eV
added-field ion interaction 32.964982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75305E+00 rms(broyden)= 0.75304E+00
rms(prec ) = 0.84079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
2.0060 2.0060 1.0144 1.0144 0.5763 0.5763 0.6380 0.5092 0.1203 0.3290
0.3060 0.2259 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.60905144
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403406.91565722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.60733232
PAW double counting = 62244.08863710 -60622.78776150
entropy T*S EENTRO = -0.01094451
eigenvalues EBANDS = -2495.39070995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.60764959 eV
energy without entropy = -393.59670509 energy(sigma->0) = -393.60400142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.2318594E+01 (-0.3584374E-01)
number of electron 674.0000010 magnetization 40.2819114
augmentation part 200.3430147 magnetization 27.1500245
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.541247 electrons x Angstroem
Tr[quadrupol] -14380.516079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008570 eV
added-field ion interaction 35.268522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71649E+00 rms(broyden)= 0.71648E+00
rms(prec ) = 0.79120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7658
2.2467 2.2467 1.1055 1.1055 0.5596 0.5596 0.7307 0.7307 0.1203 0.3255
0.3007 0.2618 0.2313 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.91224430
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403404.27784679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.91832521
PAW double counting = 62155.42668405 -60533.47031025
entropy T*S EENTRO = -0.01340663
eigenvalues EBANDS = -2501.61433594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.92624332 eV
energy without entropy = -395.91283668 energy(sigma->0) = -395.92177444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11919
total energy-change (2. order) :-0.3181359E+01 (-0.8463922E-01)
number of electron 674.0000010 magnetization 35.8504580
augmentation part 200.3667968 magnetization 23.8667908
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.561669 electrons x Angstroem
Tr[quadrupol] -14380.203571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009229 eV
added-field ion interaction 34.923422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67058E+00 rms(broyden)= 0.67057E+00
rms(prec ) = 0.73953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
2.5700 2.5700 1.2930 1.2930 0.7453 0.7453 0.5630 0.5630 0.4975 0.1203
0.3129 0.3129 0.2600 0.1982 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.56648479
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403398.81472204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.73335992
PAW double counting = 62061.00110074 -60438.52582384
entropy T*S EENTRO = -0.01314487
eigenvalues EBANDS = -2508.24725965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.10760222 eV
energy without entropy = -399.09445735 energy(sigma->0) = -399.10322059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12579
total energy-change (2. order) :-0.3873381E+01 (-0.1211417E+00)
number of electron 674.0000010 magnetization 28.0815812
augmentation part 200.2976425 magnetization 17.4982463
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.536537 electrons x Angstroem
Tr[quadrupol] -14380.306774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008422 eV
added-field ion interaction 28.558277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55827E+00 rms(broyden)= 0.55826E+00
rms(prec ) = 0.60281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9345
4.6588 2.2258 1.4768 1.4768 0.8211 0.8211 0.5671 0.5671 0.6066 0.1203
0.3280 0.3280 0.3099 0.2430 0.1970 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.20214741
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403406.56086602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.94849730
PAW double counting = 61963.53280798 -60340.31769934
entropy T*S EENTRO = -0.01285639
eigenvalues EBANDS = -2495.96541669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.98098304 eV
energy without entropy = -402.96812665 energy(sigma->0) = -402.97669757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13646
total energy-change (2. order) :-0.5914199E+01 (-0.2740748E+00)
number of electron 674.0000010 magnetization 24.5597090
augmentation part 200.0416598 magnetization 16.8500563
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.410356 electrons x Angstroem
Tr[quadrupol] -14381.779913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004926 eV
added-field ion interaction 16.944623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48790E+00 rms(broyden)= 0.48788E+00
rms(prec ) = 0.50002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
5.4109 2.2163 1.5339 1.5339 0.8255 0.8255 0.5669 0.5669 0.5474 0.4241
0.1203 0.3323 0.3065 0.2522 0.2522 0.1989 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.59198882
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403445.50308500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.48683963
PAW double counting = 61822.84639015 -60198.50633394
entropy T*S EENTRO = -0.02109228
eigenvalues EBANDS = -2447.98229245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.89518234 eV
energy without entropy = -408.87409006 energy(sigma->0) = -408.88815158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11845
total energy-change (2. order) :-0.2369674E+01 (-0.5493333E-01)
number of electron 674.0000010 magnetization 23.0396683
augmentation part 199.9632267 magnetization 16.9310045
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.305667 electrons x Angstroem
Tr[quadrupol] -14382.873955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002733 eV
added-field ion interaction 11.709749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50047E+00 rms(broyden)= 0.50047E+00
rms(prec ) = 0.50939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
5.5336 2.2291 1.5466 1.5466 0.8202 0.8202 0.5668 0.5668 0.5123 0.4547
0.1203 0.3327 0.3060 0.2481 0.2481 0.2008 0.2008 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.35930794
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403463.35494552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49512675
PAW double counting = 61773.53498476 -60149.14725905
entropy T*S EENTRO = -0.02777941
eigenvalues EBANDS = -2425.31669483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.26485663 eV
energy without entropy = -411.23707722 energy(sigma->0) = -411.25559683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10713
total energy-change (2. order) :-0.8005611E+00 (-0.1116715E-01)
number of electron 674.0000010 magnetization 23.6158300
augmentation part 199.9506658 magnetization 18.2712559
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.242526 electrons x Angstroem
Tr[quadrupol] -14383.370176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001721 eV
added-field ion interaction 8.567309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49538E+00 rms(broyden)= 0.49538E+00
rms(prec ) = 0.49962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8806
5.4075 2.2027 1.5313 1.5313 0.8332 0.8332 0.5665 0.5665 0.3545 0.5181
0.5181 0.1203 0.3269 0.3023 0.2861 0.2507 0.2018 0.2008 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.21788113
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403470.52688890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78803396
PAW double counting = 61748.73991533 -60124.37718375
entropy T*S EENTRO = -0.02873374
eigenvalues EBANDS = -2415.07084450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.06541775 eV
energy without entropy = -412.03668401 energy(sigma->0) = -412.05583983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10283
total energy-change (2. order) : 0.1665596E+00 (-0.1605831E-02)
number of electron 674.0000010 magnetization 25.6581555
augmentation part 199.9592220 magnetization 19.9948782
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.266359 electrons x Angstroem
Tr[quadrupol] -14383.147666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002076 eV
added-field ion interaction 9.409189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48929E+00 rms(broyden)= 0.48929E+00
rms(prec ) = 0.49389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
5.2728 2.1982 1.2923 1.5198 1.5198 0.8447 0.8447 0.5657 0.5657 0.6033
0.6033 0.1203 0.3314 0.3314 0.3053 0.3053 0.2440 0.2054 0.1974 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.05940578
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403467.43959331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92238587
PAW double counting = 61760.44140965 -60136.10976882
entropy T*S EENTRO = -0.02921679
eigenvalues EBANDS = -2418.93588323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89885812 eV
energy without entropy = -411.86964133 energy(sigma->0) = -411.88911919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11221
total energy-change (2. order) : 0.5331259E+00 (-0.7767583E-02)
number of electron 674.0000010 magnetization 28.7259205
augmentation part 200.0060305 magnetization 21.8624083
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.321900 electrons x Angstroem
Tr[quadrupol] -14382.399271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003031 eV
added-field ion interaction 11.371197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46713E+00 rms(broyden)= 0.46713E+00
rms(prec ) = 0.47253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9809
5.4617 2.8481 2.2279 1.5419 1.5419 0.9139 0.9139 0.5654 0.5654 0.6708
0.6708 0.4782 0.1203 0.3501 0.3214 0.3122 0.2746 0.2448 0.2046 0.1976
0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.02045827
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403454.47372024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40317407
PAW double counting = 61791.69213663 -60167.52068749
entropy T*S EENTRO = -0.02579280
eigenvalues EBANDS = -2433.65370342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36573225 eV
energy without entropy = -411.33993945 energy(sigma->0) = -411.35713465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11961
total energy-change (2. order) : 0.1853418E+00 (-0.1047958E-01)
number of electron 674.0000010 magnetization 32.8705547
augmentation part 200.0432164 magnetization 24.3691455
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.360736 electrons x Angstroem
Tr[quadrupol] -14381.612402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003807 eV
added-field ion interaction 11.666798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47452E+00 rms(broyden)= 0.47452E+00
rms(prec ) = 0.48221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0483
5.6319 4.5173 2.2449 1.5712 1.5712 0.9771 0.9771 0.5658 0.5658 0.6905
0.6905 0.5512 0.1203 0.3890 0.3390 0.3064 0.2897 0.2501 0.2392 0.2046
0.1975 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.31528328
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403441.80603611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.78274348
PAW double counting = 61813.56930756 -60189.49246813
entropy T*S EENTRO = -0.01113369
eigenvalues EBANDS = -2446.73048953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18039041 eV
energy without entropy = -411.16925672 energy(sigma->0) = -411.17667918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12908
total energy-change (2. order) : 0.2135900E+00 (-0.1578576E-01)
number of electron 674.0000010 magnetization 33.1912726
augmentation part 200.0383063 magnetization 23.3526744
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.402611 electrons x Angstroem
Tr[quadrupol] -14380.797450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004742 eV
added-field ion interaction 11.819859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61857E+00 rms(broyden)= 0.61856E+00
rms(prec ) = 0.62935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9980
5.6724 4.3266 2.2420 1.5721 1.5721 0.9775 0.9775 0.5657 0.5657 0.6902
0.6902 0.5545 0.1203 0.3840 0.3397 0.3063 0.2902 0.2497 0.2392 0.2046
0.1975 0.1733 0.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.46740907
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403431.22989998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46739510
PAW double counting = 61836.78710155 -60212.69783257
entropy T*S EENTRO = -0.00881184
eigenvalues EBANDS = -2457.94456445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96680040 eV
energy without entropy = -410.95798855 energy(sigma->0) = -410.96386311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10227
total energy-change (2. order) :-0.5120436E-01 (-0.5771436E-03)
number of electron 674.0000010 magnetization 22.7152028
augmentation part 200.0401174 magnetization 12.8097799
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.409466 electrons x Angstroem
Tr[quadrupol] -14380.661891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004905 eV
added-field ion interaction 10.799406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62887E+00 rms(broyden)= 0.62887E+00
rms(prec ) = 0.63920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0129
7.5193 2.1622 1.6861 1.6861 1.6566 1.6566 1.0170 1.0170 0.5658 0.5658
0.6946 0.6946 0.6222 0.4084 0.1203 0.3429 0.3027 0.3027 0.2689 0.2442
0.2055 0.1980 0.1996 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.44679302
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403429.93623385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.43935395
PAW double counting = 61838.95382176 -60214.85426310
entropy T*S EENTRO = -0.00848549
eigenvalues EBANDS = -2458.25139377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01800475 eV
energy without entropy = -411.00951926 energy(sigma->0) = -411.01517626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16658
total energy-change (2. order) :-0.1783798E+01 (-0.8771590E-01)
number of electron 674.0000010 magnetization 14.2664838
augmentation part 199.9925582 magnetization 8.1406072
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.081200 electrons x Angstroem
Tr[quadrupol] -14384.482040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 2.141587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55388E+00 rms(broyden)= 0.55385E+00
rms(prec ) = 0.56200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
12.3393 1.9898 1.9898 2.1709 1.7588 1.7588 1.0675 1.0675 0.7358 0.7358
0.5659 0.5659 0.5767 0.5767 0.1203 0.3417 0.3417 0.3034 0.3034 0.2558
0.2434 0.2045 0.1976 0.1733 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.79368627
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403483.06469544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33687618
PAW double counting = 61759.55646772 -60135.73167929
entropy T*S EENTRO = -0.02846506
eigenvalues EBANDS = -2395.85639625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80180313 eV
energy without entropy = -412.77333807 energy(sigma->0) = -412.79231477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16468
total energy-change (2. order) :-0.1119319E+01 (-0.6133576E-01)
number of electron 674.0000010 magnetization 5.9825583
augmentation part 199.9334831 magnetization 3.4859853
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.188815 electrons x Angstroem
Tr[quadrupol] -14388.096543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001043 eV
added-field ion interaction -2.163096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64979E+00 rms(broyden)= 0.64977E+00
rms(prec ) = 0.67062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
16.4066 1.9809 1.9809 2.1619 1.8519 1.8519 1.0565 1.0565 0.7465 0.7465
0.5658 0.5658 0.5985 0.5985 0.1203 0.3687 0.3687 0.3126 0.3126 0.2886
0.2554 0.2422 0.2045 0.1975 0.1732 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48815316
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403527.88463040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21131197
PAW double counting = 61664.01041043 -60040.36268459
entropy T*S EENTRO = -0.00787420
eigenvalues EBANDS = -2346.56821168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92112257 eV
energy without entropy = -413.91324837 energy(sigma->0) = -413.91849783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15618
total energy-change (2. order) :-0.9397649E+00 (-0.2943882E-01)
number of electron 674.0000010 magnetization 4.8423578
augmentation part 199.9445557 magnetization 3.8835903
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.390906 electrons x Angstroem
Tr[quadrupol] -14390.912196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004470 eV
added-field ion interaction -2.145640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40576E+00 rms(broyden)= 0.40575E+00
rms(prec ) = 0.42378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
16.5387 1.9748 1.9748 2.1577 1.8598 1.8598 1.0538 1.0538 0.7447 0.7447
0.5658 0.5658 0.6047 0.6047 0.1203 0.3641 0.3641 0.3120 0.3120 0.2840
0.2569 0.2422 0.2045 0.1975 0.1731 0.1845 0.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50218236
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403557.16073235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14430196
PAW double counting = 61598.02460686 -59974.71919506
entropy T*S EENTRO = 0.01294897
eigenvalues EBANDS = -2316.85740299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86088752 eV
energy without entropy = -414.87383649 energy(sigma->0) = -414.86520384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10795
total energy-change (2. order) :-0.1960161E+00 (-0.9338262E-03)
number of electron 674.0000010 magnetization 4.9762551
augmentation part 199.9529557 magnetization 4.1871265
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.365566 electrons x Angstroem
Tr[quadrupol] -14390.432995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003910 eV
added-field ion interaction -17.276589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36218E+00 rms(broyden)= 0.36218E+00
rms(prec ) = 0.38586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
16.3809 2.0004 2.0004 2.1267 1.8619 1.8619 1.0537 1.0537 0.7327 0.7327
0.5658 0.5658 0.6095 0.6095 0.3105 0.3105 0.1203 0.3541 0.3541 0.3095
0.3095 0.2813 0.2549 0.2417 0.2045 0.1976 0.1733 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.37179398
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403558.24994281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91291190
PAW double counting = 61598.17076259 -59974.99544435
entropy T*S EENTRO = 0.00738178
eigenvalues EBANDS = -2300.46676948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05690366 eV
energy without entropy = -415.06428544 energy(sigma->0) = -415.05936426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.5096308E-01 (-0.2564851E-03)
number of electron 674.0000010 magnetization 6.1862688
augmentation part 199.9616455 magnetization 5.3907301
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.339496 electrons x Angstroem
Tr[quadrupol] -14389.928876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003372 eV
added-field ion interaction -23.135016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34897E+00 rms(broyden)= 0.34897E+00
rms(prec ) = 0.37130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
17.4657 2.2044 2.2044 1.9649 1.9649 1.8050 1.0851 1.0851 0.9253 0.9253
0.5659 0.5659 0.7022 0.7022 0.5936 0.5936 0.4089 0.1203 0.3480 0.3130
0.3130 0.2959 0.2536 0.2425 0.2045 0.1976 0.1855 0.1734 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.51390471
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403554.38450763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.84176773
PAW double counting = 61608.75235992 -59985.69112729
entropy T*S EENTRO = 0.00745361
eigenvalues EBANDS = -2298.34012052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10786674 eV
energy without entropy = -415.11532035 energy(sigma->0) = -415.11035128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14969
total energy-change (2. order) :-0.2610995E+00 (-0.4725686E-02)
number of electron 674.0000010 magnetization 4.1123994
augmentation part 200.0265678 magnetization 3.1972377
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.346094 electrons x Angstroem
Tr[quadrupol] -14388.764181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003504 eV
added-field ion interaction -27.715170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32818E+00 rms(broyden)= 0.32817E+00
rms(prec ) = 0.35801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
20.1639 2.0369 2.0369 2.1164 2.1164 1.7907 1.2507 1.2507 0.9598 0.9598
0.5659 0.5659 0.6947 0.6947 0.5946 0.5946 0.4434 0.1203 0.3644 0.3085
0.3085 0.2967 0.2860 0.2528 0.2421 0.2045 0.1976 0.1846 0.1734 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.93361838
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403525.93459018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42176352
PAW double counting = 61671.79064346 -60049.56223231
entropy T*S EENTRO = 0.01245443
eigenvalues EBANDS = -2321.22302630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36896627 eV
energy without entropy = -415.38142071 energy(sigma->0) = -415.37311775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13862
total energy-change (2. order) :-0.1415454E+00 (-0.2627754E-02)
number of electron 674.0000010 magnetization 2.8498489
augmentation part 200.0589799 magnetization 2.2113800
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.401231 electrons x Angstroem
Tr[quadrupol] -14389.153137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004710 eV
added-field ion interaction -33.327602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21152E+00 rms(broyden)= 0.21152E+00
rms(prec ) = 0.23240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
21.5078 2.2403 2.2403 1.9160 1.9160 1.7216 1.3770 1.3770 1.0256 1.0256
0.5658 0.5658 0.7031 0.7031 0.6131 0.6131 0.4927 0.4927 0.1203 0.3672
0.3263 0.3077 0.3077 0.2816 0.2532 0.2421 0.2045 0.1976 0.1849 0.1733
0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.31998123
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403522.52270281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11977458
PAW double counting = 61673.64358416 -60051.77217463
entropy T*S EENTRO = 0.00437433
eigenvalues EBANDS = -2318.49575128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51051169 eV
energy without entropy = -415.51488602 energy(sigma->0) = -415.51196980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12918
total energy-change (2. order) :-0.3520083E+00 (-0.1551366E-02)
number of electron 674.0000010 magnetization 2.3712551
augmentation part 200.0732036 magnetization 2.0061069
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.382650 electrons x Angstroem
Tr[quadrupol] -14389.471945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004284 eV
added-field ion interaction -31.784209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18776E+00 rms(broyden)= 0.18775E+00
rms(prec ) = 0.21006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
21.8340 2.4777 2.4777 1.8571 1.8571 1.4477 1.4477 1.4322 1.0844 1.0844
0.7452 0.7452 0.5658 0.5658 0.5865 0.5865 0.5729 0.5005 0.1203 0.3737
0.3335 0.3066 0.3066 0.2794 0.2794 0.2529 0.2426 0.2045 0.1976 0.1847
0.1733 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.86380035
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403517.39127931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64865574
PAW double counting = 61682.08001457 -60060.42124162
entropy T*S EENTRO = 0.00118093
eigenvalues EBANDS = -2324.83605338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86251999 eV
energy without entropy = -415.86370092 energy(sigma->0) = -415.86291363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12634
total energy-change (2. order) :-0.2235071E+00 (-0.1327176E-02)
number of electron 674.0000010 magnetization 2.2944935
augmentation part 200.0991724 magnetization 2.0333161
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.347881 electrons x Angstroem
Tr[quadrupol] -14389.280180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003541 eV
added-field ion interaction -27.858238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15492E+00 rms(broyden)= 0.15492E+00
rms(prec ) = 0.18797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
21.9695 2.6232 2.6232 1.8348 1.8348 1.4948 1.4948 1.2745 1.1462 1.1462
0.7439 0.7439 0.5658 0.5658 0.5892 0.5892 0.5291 0.5291 0.3973 0.3973
0.1203 0.3175 0.3175 0.3018 0.2981 0.2538 0.2427 0.2045 0.1976 0.2280
0.1848 0.1733 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.79051415
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403500.50017347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26719110
PAW double counting = 61710.47673298 -60089.19762717
entropy T*S EENTRO = -0.00076878
eigenvalues EBANDS = -2345.11429867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08602712 eV
energy without entropy = -416.08525834 energy(sigma->0) = -416.08577086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11349
total energy-change (2. order) : 0.6314980E-02 (-0.5766419E-03)
number of electron 674.0000010 magnetization 2.3080937
augmentation part 200.1176630 magnetization 2.0581096
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.333446 electrons x Angstroem
Tr[quadrupol] -14388.947898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003253 eV
added-field ion interaction -24.712533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10898E+00 rms(broyden)= 0.10898E+00
rms(prec ) = 0.12407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
22.1832 2.6861 2.6861 1.8242 1.8242 1.5427 1.5427 1.3447 1.1859 1.1859
0.7491 0.7491 0.5658 0.5658 0.6561 0.6561 0.5757 0.5757 0.3946 0.3946
0.1203 0.3336 0.3336 0.3048 0.3048 0.2761 0.2530 0.2419 0.2045 0.1976
0.1733 0.1695 0.1869 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.93650700
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403485.58852859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17318347
PAW double counting = 61723.94729235 -60102.84515588
entropy T*S EENTRO = -0.00072210
eigenvalues EBANDS = -2362.89469111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07971214 eV
energy without entropy = -416.07899004 energy(sigma->0) = -416.07947144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11079
total energy-change (2. order) :-0.1246132E+00 (-0.4657199E-03)
number of electron 674.0000010 magnetization 2.2750889
augmentation part 200.1356042 magnetization 2.0124687
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.309516 electrons x Angstroem
Tr[quadrupol] -14388.425446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002803 eV
added-field ion interaction -22.015494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83598E-01 rms(broyden)= 0.83597E-01
rms(prec ) = 0.87940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
22.4516 2.6880 2.6880 1.8238 1.8238 1.8087 1.4670 1.4670 1.1776 1.1776
0.8076 0.8076 0.5659 0.5659 0.6671 0.6671 0.5940 0.5940 0.4231 0.4231
0.1203 0.3686 0.3235 0.3103 0.3103 0.2873 0.2575 0.2536 0.2423 0.2045
0.1976 0.1847 0.1733 0.1699 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.63399580
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403467.89682208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97437599
PAW double counting = 61725.48020797 -60104.40324041
entropy T*S EENTRO = -0.00112351
eigenvalues EBANDS = -2383.18412181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20432529 eV
energy without entropy = -416.20320179 energy(sigma->0) = -416.20395079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11547
total energy-change (2. order) :-0.1717065E+00 (-0.5342753E-03)
number of electron 674.0000010 magnetization 1.8789662
augmentation part 200.1530489 magnetization 1.6154451
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.264700 electrons x Angstroem
Tr[quadrupol] -14387.712468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002050 eV
added-field ion interaction -18.038069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73271E-01 rms(broyden)= 0.73270E-01
rms(prec ) = 0.75877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
22.7503 3.0191 3.0191 2.2305 1.8434 1.8434 1.4990 1.4990 1.0823 1.0823
0.8472 0.8472 0.5658 0.5658 0.7301 0.6613 0.6613 0.6159 0.6159 0.4417
0.4417 0.1203 0.3565 0.3194 0.3109 0.3109 0.2872 0.2525 0.2454 0.2417
0.2045 0.1976 0.1847 0.1733 0.1690 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.61217418
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403445.12865642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73932788
PAW double counting = 61719.51959853 -60098.34933835
entropy T*S EENTRO = -0.00049081
eigenvalues EBANDS = -2409.96104956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37603182 eV
energy without entropy = -416.37554101 energy(sigma->0) = -416.37586822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13056
total energy-change (2. order) :-0.1364792E+00 (-0.1446651E-02)
number of electron 674.0000010 magnetization 1.4906173
augmentation part 200.1711160 magnetization 1.2648192
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.165787 electrons x Angstroem
Tr[quadrupol] -14386.447299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000804 eV
added-field ion interaction -10.308274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64158E-01 rms(broyden)= 0.64154E-01
rms(prec ) = 0.72163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
22.8945 3.3373 3.3373 2.3413 1.8533 1.8533 1.5791 1.5791 1.0523 1.0523
1.0429 0.8556 0.8556 0.5658 0.5658 0.7280 0.6374 0.6374 0.5863 0.4556
0.4556 0.3979 0.1203 0.3297 0.3297 0.3092 0.3092 0.2866 0.2527 0.2437
0.2415 0.2045 0.1976 0.1847 0.1733 0.1690 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.34321433
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403406.31866528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50430500
PAW double counting = 61722.63023794 -60101.36217326
entropy T*S EENTRO = -0.00080841
eigenvalues EBANDS = -2456.50102403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51251097 eV
energy without entropy = -416.51170257 energy(sigma->0) = -416.51224150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12979
total energy-change (2. order) :-0.6404554E-01 (-0.1318440E-02)
number of electron 674.0000010 magnetization 1.0237490
augmentation part 200.1891058 magnetization 0.8273572
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.084912 electrons x Angstroem
Tr[quadrupol] -14385.142623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -4.772950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51964E-01 rms(broyden)= 0.51960E-01
rms(prec ) = 0.55996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
23.0839 4.3602 2.6498 2.6498 1.8537 1.8537 1.4793 1.4793 1.3535 1.0093
1.0093 1.0074 0.8653 0.8653 0.5658 0.5658 0.6548 0.6548 0.5899 0.5899
0.4286 0.4286 0.1203 0.3572 0.3191 0.3114 0.3114 0.3033 0.2830 0.2531
0.2426 0.2403 0.2045 0.1976 0.1847 0.1733 0.1690 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.87913169
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403369.91676794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34399683
PAW double counting = 61735.26765401 -60114.02723799
entropy T*S EENTRO = -0.00127845
eigenvalues EBANDS = -2498.31445739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57655651 eV
energy without entropy = -416.57527806 energy(sigma->0) = -416.57613036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12182
total energy-change (2. order) :-0.9955338E-01 (-0.8560620E-03)
number of electron 674.0000010 magnetization 0.6503872
augmentation part 200.2012126 magnetization 0.5135075
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.040502 electrons x Angstroem
Tr[quadrupol] -14384.119547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -2.034977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46183E-01 rms(broyden)= 0.46181E-01
rms(prec ) = 0.48906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
23.3095 5.4559 2.5780 2.5780 1.8539 1.8539 2.0149 1.4143 1.4143 1.0234
1.0234 1.0207 0.8366 0.8366 0.5658 0.5658 0.6396 0.6396 0.6387 0.6387
0.4536 0.4536 0.1203 0.4063 0.3592 0.3163 0.3116 0.3116 0.2868 0.2767
0.2532 0.2428 0.2400 0.2045 0.1976 0.1847 0.1733 0.1690 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61726714
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403343.71272000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18462792
PAW double counting = 61743.22370404 -60122.00937772
entropy T*S EENTRO = -0.00160769
eigenvalues EBANDS = -2527.17040632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67610990 eV
energy without entropy = -416.67450220 energy(sigma->0) = -416.67557400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11725
total energy-change (2. order) :-0.5502460E-01 (-0.6344511E-03)
number of electron 674.0000010 magnetization 0.4092466
augmentation part 200.2076173 magnetization 0.3379037
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.016040 electrons x Angstroem
Tr[quadrupol] -14383.400167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.710211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36271E-01 rms(broyden)= 0.36270E-01
rms(prec ) = 0.39049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
23.5265 6.4409 2.5626 2.5626 2.3615 1.8537 1.8537 1.4603 1.4603 1.1342
1.1342 0.8497 0.8497 0.8463 0.8463 0.5658 0.5658 0.6437 0.6437 0.5788
0.5788 0.4495 0.4495 0.1203 0.3731 0.3275 0.3275 0.3088 0.3088 0.2883
0.2634 0.2535 0.2426 0.2399 0.2045 0.1976 0.1847 0.1733 0.1690 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94207403
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403326.44242692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09613974
PAW double counting = 61751.12354273 -60129.94448459
entropy T*S EENTRO = -0.00154120
eigenvalues EBANDS = -2545.69684103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73113450 eV
energy without entropy = -416.72959330 energy(sigma->0) = -416.73062076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11386
total energy-change (2. order) :-0.4604085E-01 (-0.4186657E-03)
number of electron 674.0000010 magnetization 0.1744122
augmentation part 200.2077437 magnetization 0.1485777
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.001008 electrons x Angstroem
Tr[quadrupol] -14382.918189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.041628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30467E-01 rms(broyden)= 0.30467E-01
rms(prec ) = 0.32718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
23.7023 7.2754 2.6163 2.6163 2.5493 1.8535 1.8535 1.4933 1.4933 1.2510
1.2510 0.8673 0.8673 0.8541 0.8541 0.5658 0.5658 0.6397 0.6397 0.6036
0.6036 0.4550 0.4550 0.4253 0.1203 0.3529 0.3263 0.3110 0.3110 0.3008
0.2855 0.2537 0.2555 0.2425 0.2395 0.2045 0.1976 0.1847 0.1733 0.1690
0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61066483
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403316.16521968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03583363
PAW double counting = 61757.00090493 -60135.84095704
entropy T*S EENTRO = -0.00153751
eigenvalues EBANDS = -2556.60926724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77717535 eV
energy without entropy = -416.77563784 energy(sigma->0) = -416.77666284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11587
total energy-change (2. order) :-0.5095925E-01 (-0.4012823E-03)
number of electron 674.0000010 magnetization 0.0704796
augmentation part 200.2049211 magnetization 0.0846548
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.005659 electrons x Angstroem
Tr[quadrupol] -14382.527892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.216796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26667E-01 rms(broyden)= 0.26667E-01
rms(prec ) = 0.29966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
23.8587 8.2036 2.7123 2.7123 2.4054 1.8535 1.8535 1.5042 1.5042 1.3991
1.3991 0.9098 0.9098 0.8687 0.8687 0.5658 0.5658 0.6502 0.6502 0.6484
0.6484 0.5789 0.4540 0.4540 0.1203 0.3838 0.3514 0.3193 0.3107 0.3107
0.2900 0.2853 0.1976 0.2045 0.2521 0.2493 0.2395 0.2424 0.1847 0.1733
0.1690 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86908749
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403309.01128002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97827071
PAW double counting = 61759.44897328 -60138.29127114
entropy T*S EENTRO = -0.00150403
eigenvalues EBANDS = -2564.01281362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82813460 eV
energy without entropy = -416.82663057 energy(sigma->0) = -416.82763326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.4206896E-01 (-0.1967103E-03)
number of electron 674.0000010 magnetization 0.0115375
augmentation part 200.2010766 magnetization 0.0370764
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.005606 electrons x Angstroem
Tr[quadrupol] -14382.294976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.198029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25478E-01 rms(broyden)= 0.25478E-01
rms(prec ) = 0.30160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
24.0389 9.1900 2.9069 2.9069 1.8533 1.8533 2.0514 2.0514 1.4389 1.4389
1.3787 0.9931 0.9931 0.8480 0.8480 0.5658 0.5658 0.7004 0.7004 0.6539
0.6539 0.5873 0.4565 0.4565 0.4275 0.1203 0.3666 0.3277 0.3277 0.3104
0.3104 0.2910 0.2773 0.1976 0.2045 0.2526 0.2474 0.2393 0.2425 0.1847
0.1733 0.1690 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85032109
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403305.58310696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93855759
PAW double counting = 61757.18407680 -60136.00103776
entropy T*S EENTRO = -0.00153008
eigenvalues EBANDS = -2567.44988698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87020356 eV
energy without entropy = -416.86867348 energy(sigma->0) = -416.86969354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11444
total energy-change (2. order) :-0.5404609E-01 (-0.1624825E-03)
number of electron 674.0000010 magnetization -0.0324377
augmentation part 200.1960073 magnetization -0.0053531
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.000936 electrons x Angstroem
Tr[quadrupol] -14382.163220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.033069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20365E-01 rms(broyden)= 0.20365E-01
rms(prec ) = 0.24749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
24.1722 9.9644 3.1242 3.1242 2.2311 2.2311 1.8533 1.8533 1.4432 1.4432
1.3132 1.0409 1.0409 0.8544 0.8544 0.7843 0.7843 0.5658 0.5658 0.6446
0.6446 0.5823 0.5823 0.4575 0.4575 0.4004 0.1203 0.3566 0.3230 0.3230
0.3098 0.3098 0.2874 0.2770 0.2527 0.2468 0.2423 0.2393 0.2045 0.1976
0.1847 0.1733 0.1690 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61922316
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403304.76581950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89339087
PAW double counting = 61753.01867360 -60131.80483387
entropy T*S EENTRO = -0.00153810
eigenvalues EBANDS = -2568.07574856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92424966 eV
energy without entropy = -416.92271156 energy(sigma->0) = -416.92373696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10983
total energy-change (2. order) :-0.4008228E-01 (-0.6231438E-04)
number of electron 674.0000010 magnetization -0.1173208
augmentation part 200.1922132 magnetization -0.0898526
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.014378 electrons x Angstroem
Tr[quadrupol] -14382.206452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.507916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16459E-01 rms(broyden)= 0.16458E-01
rms(prec ) = 0.20279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5677
24.1772 10.1403 2.8826 2.3254 2.3254 1.7478 1.7478 2.0726 1.3957 1.3957
1.1081 0.7887 0.7887 0.7859 0.7859 0.6886 0.6886 0.5810 0.4845 0.4845
0.0922 0.4646 0.4376 0.3746 0.3490 0.1690 0.1690 0.1734 0.1845 0.1976
0.2043 0.3172 0.3172 0.3117 0.2918 0.2762 0.2525 0.2394 0.2467 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14437018
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403307.20538749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86377540
PAW double counting = 61750.01212301 -60128.79286270
entropy T*S EENTRO = -0.00156568
eigenvalues EBANDS = -2565.17718738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96433194 eV
energy without entropy = -416.96276626 energy(sigma->0) = -416.96381004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12031
total energy-change (2. order) :-0.3447159E-01 (-0.1124415E-03)
number of electron 674.0000010 magnetization -0.0436703
augmentation part 200.1840785 magnetization -0.0088308
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.046672 electrons x Angstroem
Tr[quadrupol] -14382.481415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -1.648691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10008E-01 rms(broyden)= 0.10006E-01
rms(prec ) = 0.12091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
23.9294 10.9426 2.9928 2.4503 2.3320 2.3320 1.7534 1.7534 1.3929 1.3929
1.3247 0.8242 0.8242 0.8384 0.6882 0.6882 0.6945 0.6945 0.5789 0.4848
0.4848 0.0944 0.4372 0.3914 0.3537 0.1690 0.1690 0.1734 0.1845 0.1976
0.2043 0.3385 0.3163 0.3163 0.3010 0.2917 0.2753 0.2525 0.2394 0.2425
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.00353791
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403315.94102951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86151469
PAW double counting = 61742.87193705 -60121.62408598
entropy T*S EENTRO = -0.00150778
eigenvalues EBANDS = -2555.36157263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99880353 eV
energy without entropy = -416.99729575 energy(sigma->0) = -416.99830094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10714
total energy-change (2. order) :-0.1799436E-01 (-0.2518990E-04)
number of electron 674.0000010 magnetization -0.0135073
augmentation part 200.1823427 magnetization 0.0040630
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.056190 electrons x Angstroem
Tr[quadrupol] -14382.526520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -1.984940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66435E-02 rms(broyden)= 0.66427E-02
rms(prec ) = 0.86430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
23.9038 11.4149 3.2624 2.7773 2.2636 2.2636 1.7529 1.7529 1.6019 1.3945
1.3945 0.8365 0.8365 0.8512 0.6889 0.6889 0.7429 0.7429 0.5697 0.4820
0.4820 0.4914 0.0916 0.4541 0.3819 0.3550 0.1690 0.1690 0.1734 0.1845
0.1976 0.2043 0.3237 0.3237 0.3090 0.2973 0.2894 0.2746 0.2524 0.2394
0.2425 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66726057
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403317.77340395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85078891
PAW double counting = 61743.00258291 -60121.76234882
entropy T*S EENTRO = -0.00157718
eigenvalues EBANDS = -2553.19250306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01679789 eV
energy without entropy = -417.01522071 energy(sigma->0) = -417.01627216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9797
total energy-change (2. order) :-0.5617274E-02 (-0.1441863E-04)
number of electron 674.0000010 magnetization -0.0347442
augmentation part 200.1818231 magnetization -0.0253483
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.064411 electrons x Angstroem
Tr[quadrupol] -14382.590882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction -2.275337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46544E-02 rms(broyden)= 0.46540E-02
rms(prec ) = 0.61103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
23.9756 11.6775 3.5489 2.8736 2.2971 2.2971 1.7549 1.7549 1.8323 1.3913
1.3913 0.8409 0.8409 0.8593 0.8051 0.8051 0.6901 0.6901 0.5939 0.5939
0.4868 0.4868 0.4503 0.0897 0.4014 0.3636 0.3484 0.1690 0.1690 0.1734
0.1845 0.1976 0.2043 0.3200 0.3133 0.3133 0.2922 0.2855 0.2739 0.2524
0.2394 0.2424 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.37683399
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403319.53778794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84938908
PAW double counting = 61742.81988334 -60121.58466783
entropy T*S EENTRO = -0.00159141
eigenvalues EBANDS = -2551.13687712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02241517 eV
energy without entropy = -417.02082376 energy(sigma->0) = -417.02188470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8800
total energy-change (2. order) :-0.1860763E-02 (-0.6660033E-05)
number of electron 674.0000010 magnetization -0.0311410
augmentation part 200.1823946 magnetization -0.0200996
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.069749 electrons x Angstroem
Tr[quadrupol] -14382.658450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -2.255796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34583E-02 rms(broyden)= 0.34581E-02
rms(prec ) = 0.43856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5764
23.9572 11.8445 3.7779 2.9102 2.3392 2.3392 1.7490 1.7490 1.8681 1.3855
1.3855 1.1050 0.8430 0.8430 0.6988 0.6988 0.7692 0.7220 0.7220 0.6196
0.5792 0.4880 0.4880 0.0911 0.4263 0.3877 0.3625 0.3435 0.1690 0.1690
0.1734 0.1845 0.1976 0.2042 0.3157 0.3157 0.3111 0.2924 0.2807 0.2725
0.2524 0.2394 0.2424 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39635455
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403320.75844628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84891914
PAW double counting = 61742.16323208 -60120.92847304
entropy T*S EENTRO = -0.00160449
eigenvalues EBANDS = -2549.93666063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02427593 eV
energy without entropy = -417.02267144 energy(sigma->0) = -417.02374110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7635
total energy-change (2. order) :-0.6336890E-03 (-0.2848317E-05)
number of electron 674.0000010 magnetization 0.0061425
augmentation part 200.1825183 magnetization 0.0154855
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.073316 electrons x Angstroem
Tr[quadrupol] -14382.610916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction -4.121127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29219E-02 rms(broyden)= 0.29217E-02
rms(prec ) = 0.36983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
14.6537 9.8807 3.6048 2.4136 1.5719 1.5719 1.7258 1.6419 1.5496 1.5496
1.1156 1.1156 0.9301 0.6708 0.6708 0.7125 0.7125 0.6166 0.5250 0.5250
0.0835 0.3959 0.3959 0.3744 0.3574 0.1689 0.1689 0.1731 0.1843 0.2039
0.3292 0.3190 0.3088 0.2938 0.2378 0.2399 0.2473 0.2500 0.2820 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.53100844
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403321.65834012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85028075
PAW double counting = 61742.04644165 -60120.80992255
entropy T*S EENTRO = -0.00159688
eigenvalues EBANDS = -2547.17518364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02490962 eV
energy without entropy = -417.02331274 energy(sigma->0) = -417.02437732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6902
total energy-change (2. order) : 0.3675196E-03 (-0.1871775E-05)
number of electron 674.0000010 magnetization -0.0090686
augmentation part 200.1824778 magnetization -0.0072870
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.075487 electrons x Angstroem
Tr[quadrupol] -14382.624553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction -4.693652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15763E-02 rms(broyden)= 0.15759E-02
rms(prec ) = 0.19325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
15.5248 10.3273 3.9814 2.5300 1.5595 1.5595 1.9460 1.6368 1.5545 1.5545
1.0964 1.0964 1.0896 0.6776 0.6776 0.7119 0.7119 0.6055 0.5373 0.5264
0.5264 0.0807 0.4006 0.3814 0.1689 0.1689 0.1731 0.1843 0.2030 0.3488
0.3488 0.3265 0.3183 0.2377 0.2399 0.2501 0.2473 0.3019 0.2912 0.2702
0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.95847375
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403322.61958788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85461003
PAW double counting = 61742.31303566 -60121.07288454
entropy T*S EENTRO = -0.00158616
eigenvalues EBANDS = -2545.64900570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02454210 eV
energy without entropy = -417.02295594 energy(sigma->0) = -417.02401338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7187
total energy-change (2. order) :-0.8329318E-03 (-0.1990912E-05)
number of electron 674.0000010 magnetization -0.0163286
augmentation part 200.1826888 magnetization -0.0128769
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.078512 electrons x Angstroem
Tr[quadrupol] -14382.641852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction -5.115996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10568E-02 rms(broyden)= 0.10563E-02
rms(prec ) = 0.12194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
15.6118 10.5383 4.0846 2.6106 1.6471 1.6471 1.9482 1.7850 1.5118 1.5118
1.1775 1.1775 1.2191 0.8392 0.6810 0.6810 0.6952 0.6732 0.5674 0.5272
0.5272 0.0809 0.3885 0.3865 0.3512 0.3512 0.1689 0.1689 0.1731 0.1842
0.2030 0.3354 0.3189 0.3189 0.2336 0.2396 0.2470 0.2513 0.2987 0.2838
0.2724 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.53611575
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403323.33311176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85438731
PAW double counting = 61742.06326542 -60120.82271198
entropy T*S EENTRO = -0.00159591
eigenvalues EBANDS = -2544.51412660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02537503 eV
energy without entropy = -417.02377912 energy(sigma->0) = -417.02484306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6562
total energy-change (2. order) :-0.3088078E-03 (-0.6657479E-06)
number of electron 674.0000010 magnetization -0.0113454
augmentation part 200.1827136 magnetization -0.0067983
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.080164 electrons x Angstroem
Tr[quadrupol] -14382.662225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction -5.223616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99976E-03 rms(broyden)= 0.99927E-03
rms(prec ) = 0.10597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
15.5999 10.6840 4.2279 2.6384 1.5975 1.5975 2.0480 2.0480 1.4781 1.4781
1.3146 1.1552 1.1552 0.9872 0.6751 0.6751 0.7276 0.6767 0.6406 0.6041
0.0808 0.5094 0.5094 0.4058 0.3789 0.1689 0.1689 0.1732 0.1842 0.3489
0.3489 0.2038 0.2244 0.3266 0.3172 0.2396 0.2470 0.2507 0.2680 0.2680
0.2802 0.2978 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.42848902
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403323.84783434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85482553
PAW double counting = 61742.08540940 -60120.84594757
entropy T*S EENTRO = -0.00159749
eigenvalues EBANDS = -2543.89143113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02568384 eV
energy without entropy = -417.02408635 energy(sigma->0) = -417.02515134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5072
total energy-change (2. order) :-0.1605801E-03 (-0.3352546E-06)
number of electron 674.0000010 magnetization -0.0053893
augmentation part 200.1826347 magnetization -0.0020295
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.081193 electrons x Angstroem
Tr[quadrupol] -14382.675896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction -5.290678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85652E-03 rms(broyden)= 0.85597E-03
rms(prec ) = 0.90343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
15.6119 10.7875 4.3408 2.6541 2.1548 2.1548 1.6283 1.6283 1.4510 1.4510
1.4205 1.1220 1.1220 1.1569 0.7969 0.6840 0.6840 0.7295 0.6645 0.5824
0.5127 0.5127 0.0802 0.4041 0.3785 0.1689 0.1689 0.1731 0.1843 0.3476
0.3476 0.2038 0.2245 0.3265 0.3152 0.3152 0.3040 0.2396 0.2469 0.2506
0.2621 0.2902 0.2721 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.36142131
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403324.22609667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85549938
PAW double counting = 61742.16887915 -60120.92960861
entropy T*S EENTRO = -0.00159530
eigenvalues EBANDS = -2543.44674641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02584442 eV
energy without entropy = -417.02424912 energy(sigma->0) = -417.02531265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4968
total energy-change (2. order) :-0.1595168E-03 (-0.2534555E-06)
number of electron 674.0000010 magnetization -0.0002583
augmentation part 200.1825739 magnetization 0.0016129
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.081950 electrons x Angstroem
Tr[quadrupol] -14382.670937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -5.584517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42327E-03 rms(broyden)= 0.42217E-03
rms(prec ) = 0.47624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
12.5883 10.0340 4.2555 2.6296 2.1641 2.1641 1.5408 1.5408 1.3820 1.3820
0.9006 0.9006 0.9561 0.9561 0.8250 0.6788 0.6788 0.5686 0.5501 0.4998
0.4998 0.0817 0.3899 0.3723 0.1681 0.1691 0.1729 0.1839 0.3423 0.3262
0.3138 0.3045 0.2883 0.2388 0.2407 0.2442 0.2542 0.2794 0.2641 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06757929
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403324.44908747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85584268
PAW double counting = 61742.18120443 -60120.94157716
entropy T*S EENTRO = -0.00159729
eigenvalues EBANDS = -2542.93077116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02600393 eV
energy without entropy = -417.02440664 energy(sigma->0) = -417.02547150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5242
total energy-change (2. order) :-0.1808548E-03 (-0.2593093E-06)
number of electron 674.0000010 magnetization 0.0021453
augmentation part 200.1826116 magnetization 0.0028186
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.082410 electrons x Angstroem
Tr[quadrupol] -14382.676045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -5.615828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25876E-03 rms(broyden)= 0.25696E-03
rms(prec ) = 0.29829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
12.6512 10.3109 4.3043 2.9810 2.1751 2.1751 1.5489 1.5489 1.4461 1.4461
1.0939 0.9047 0.9047 0.8669 0.8669 0.6901 0.6901 0.5926 0.5402 0.5077
0.5077 0.0803 0.4055 0.4055 0.3759 0.1680 0.1691 0.1729 0.1839 0.3415
0.3277 0.3139 0.3047 0.2887 0.2793 0.2705 0.2610 0.2390 0.2407 0.2442
0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.03626620
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403324.62685993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85604180
PAW double counting = 61742.13184143 -60120.89185262
entropy T*S EENTRO = -0.00159621
eigenvalues EBANDS = -2542.72242820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02618479 eV
energy without entropy = -417.02458858 energy(sigma->0) = -417.02565272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3724
total energy-change (2. order) :-0.1071721E-03 (-0.1284436E-06)
number of electron 674.0000010 magnetization -0.0009378
augmentation part 200.1825807 magnetization -0.0009612
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.082735 electrons x Angstroem
Tr[quadrupol] -14382.680462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction -5.637987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17771E-03 rms(broyden)= 0.17510E-03
rms(prec ) = 0.20461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
12.7612 10.2471 4.3706 3.1663 2.1857 2.1857 1.5526 1.5526 1.5179 1.5179
1.1319 0.9191 0.9191 0.8784 0.8381 0.8381 0.6640 0.6640 0.6053 0.0823
0.5421 0.5001 0.5001 0.3943 0.3744 0.1729 0.1680 0.1691 0.1839 0.3473
0.3302 0.3302 0.3138 0.3033 0.2890 0.2288 0.2789 0.2708 0.2575 0.2396
0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.01410521
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403324.77506631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85624631
PAW double counting = 61742.10940692 -60120.86938405
entropy T*S EENTRO = -0.00159812
eigenvalues EBANDS = -2542.55240466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02629196 eV
energy without entropy = -417.02469384 energy(sigma->0) = -417.02575925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4124
total energy-change (2. order) :-0.8851709E-04 (-0.1162516E-06)
number of electron 674.0000010 magnetization -0.0019776
augmentation part 200.1826161 magnetization -0.0014336
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.081332 electrons x Angstroem
Tr[quadrupol] -14382.857182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction -2.145069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13053E-02 rms(broyden)= 0.13049E-02
rms(prec ) = 0.19197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
12.7357 10.2348 4.4074 3.2053 2.2514 2.2514 1.5526 1.5526 1.5235 1.5235
1.1307 0.9747 0.9747 0.8271 0.8271 0.8492 0.7671 0.7671 0.0222 0.6391
0.5626 0.5296 0.4921 0.4921 0.3929 0.1679 0.1692 0.1729 0.1839 0.3690
0.3479 0.3281 0.3281 0.2250 0.2997 0.3037 0.2903 0.2791 0.2710 0.2396
0.2430 0.2503 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50702971
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403324.87740582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85624236
PAW double counting = 61742.05885120 -60120.81909218
entropy T*S EENTRO = -0.00159452
eigenvalues EBANDS = -2545.94281395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02638048 eV
energy without entropy = -417.02478596 energy(sigma->0) = -417.02584897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2686
total energy-change (2. order) :-0.2265300E-04 (-0.1877868E-07)
number of electron 674.0000010 magnetization -0.0023369
augmentation part 200.1826191 magnetization -0.0016221
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.080867 electrons x Angstroem
Tr[quadrupol] -14382.943043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -0.443872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12335E-02 rms(broyden)= 0.12331E-02
rms(prec ) = 0.18253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
12.7211 10.1867 4.4197 3.4669 2.3407 2.3407 1.5572 1.5572 1.5725 1.5725
1.1351 1.0761 1.0761 0.8648 0.8648 0.8493 0.7811 0.7811 0.0363 0.6383
0.5079 0.5079 0.5616 0.5436 0.4891 0.1679 0.1691 0.1729 0.1839 0.3843
0.3773 0.3488 0.2230 0.3272 0.3272 0.3081 0.3029 0.2887 0.2792 0.2710
0.2395 0.2529 0.2449 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20822971
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403324.87393268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85617167
PAW double counting = 61742.04334404 -60120.80375032
entropy T*S EENTRO = -0.00159502
eigenvalues EBANDS = -2547.64727326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02640313 eV
energy without entropy = -417.02480812 energy(sigma->0) = -417.02587146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2350
total energy-change (2. order) :-0.1618755E-04 (-0.5181842E-08)
number of electron 674.0000010 magnetization -0.0022728
augmentation part 200.1826060 magnetization -0.0015187
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.081181 electrons x Angstroem
Tr[quadrupol] -14382.980752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 0.281050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45876E-03 rms(broyden)= 0.45771E-03
rms(prec ) = 0.65848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
11.6578 5.6729 4.0679 4.0679 2.3607 2.0013 1.5140 1.0556 1.0556 1.1873
1.0362 1.0362 1.0107 0.7579 0.7579 0.8700 0.7824 0.0216 0.6228 0.6228
0.5306 0.5306 0.4048 0.4048 0.3953 0.1830 0.1689 0.1678 0.3614 0.3362
0.3187 0.3159 0.3016 0.2323 0.2801 0.2712 0.2394 0.2440 0.2501 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93315011
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403324.88126174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85613256
PAW double counting = 61742.03461213 -60120.79516235
entropy T*S EENTRO = -0.00159675
eigenvalues EBANDS = -2548.36469601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02641932 eV
energy without entropy = -417.02482257 energy(sigma->0) = -417.02588707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3250
total energy-change (2. order) :-0.2632812E-04 (-0.4778191E-07)
number of electron 674.0000010 magnetization -0.0010994
augmentation part 200.1826021 magnetization -0.0004470
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.081975 electrons x Angstroem
Tr[quadrupol] -14382.997566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction 0.528385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34947E-03 rms(broyden)= 0.34807E-03
rms(prec ) = 0.47923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
11.7151 5.5951 4.5856 3.9690 2.3821 2.0215 1.6838 1.1360 1.1360 1.2525
1.0218 1.0218 1.0524 0.7706 0.7706 0.8700 0.7977 0.0150 0.6512 0.6512
0.5582 0.5582 0.5106 0.3925 0.3925 0.1831 0.1677 0.1690 0.3758 0.3576
0.3316 0.3139 0.3168 0.2999 0.2256 0.2802 0.2712 0.2394 0.2465 0.2465
0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18048047
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403324.95249307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85617556
PAW double counting = 61742.02313002 -60120.78365234
entropy T*S EENTRO = -0.00159748
eigenvalues EBANDS = -2548.54089152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02644565 eV
energy without entropy = -417.02484816 energy(sigma->0) = -417.02591315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) :-0.2028539E-04 (-0.5164337E-07)
number of electron 674.0000010 magnetization -0.0010483
augmentation part 200.1825757 magnetization -0.0007075
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.082608 electrons x Angstroem
Tr[quadrupol] -14383.001509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction 0.532461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60614E-03 rms(broyden)= 0.60537E-03
rms(prec ) = 0.88645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
11.7944 5.4594 4.8717 3.9372 2.3860 2.0193 1.6680 1.1611 1.1611 1.3480
1.0265 1.0265 1.0803 0.7801 0.7801 0.8736 0.8081 0.0135 0.6759 0.6759
0.5844 0.5531 0.5109 0.4364 0.1690 0.1678 0.1832 0.3794 0.3794 0.3619
0.2200 0.3329 0.3329 0.3161 0.3161 0.2989 0.2389 0.2407 0.2492 0.2546
0.2802 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18455349
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403325.02465207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85629730
PAW double counting = 61742.02635144 -60120.78686433
entropy T*S EENTRO = -0.00159797
eigenvalues EBANDS = -2548.47295652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02646593 eV
energy without entropy = -417.02486796 energy(sigma->0) = -417.02593327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2434
total energy-change (2. order) :-0.8044459E-05 (-0.9426169E-08)
number of electron 674.0000010 magnetization -0.0010483
augmentation part 200.1825757 magnetization -0.0007075
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.082869 electrons x Angstroem
Tr[quadrupol] -14382.990882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction 0.286893 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93898480
Ewald energy TEWEN = 353424.24176942
-Hartree energ DENC = -403325.05824451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85634734
PAW double counting = 61742.02358940 -60120.78408023
entropy T*S EENTRO = -0.00159804
eigenvalues EBANDS = -2548.19387548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02647398 eV
energy without entropy = -417.02487594 energy(sigma->0) = -417.02594130
--------------------------------------------------------------------------------------------------------
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 -73.8759 2 -73.8698 3 -73.8716 4 -73.8808 5 -73.8814
6 -73.8865 7 -73.8777 8 -73.8915 9 -73.8862 10 -73.8650
11 -73.8740 12 -73.8637 13 -73.8840 14 -73.8735 15 -73.8807
16 -73.8689 17 -74.3832 18 -74.4054 19 -74.3894 20 -74.3918
21 -74.3840 22 -74.4079 23 -74.3935 24 -74.4192 25 -74.3979
26 -74.3925 27 -74.3943 28 -74.3881 29 -74.4049 30 -74.3930
31 -74.4020 32 -74.4101 33 -74.4285 34 -74.3937 35 -74.4234
36 -74.3915 37 -74.3869 38 -74.3743 39 -74.3917 40 -74.3862
41 -74.4064 42 -74.4007 43 -74.4033 44 -74.3988 45 -74.3893
46 -74.3985 47 -74.4183 48 -74.3846 49 -73.9028 50 -73.8500
51 -73.9185 52 -73.8778 53 -73.9415 54 -73.8445 55 -73.8924
56 -73.8734 57 -73.8762 58 -73.8682 59 -73.8653 60 -73.8953
61 -73.8862 62 -73.9528 63 -73.8606 64 -73.8661 65 -40.3434
66 -39.7749 67 -39.7442 68 -40.1871 69 -76.9286 70 -76.3398
71 -76.2775 72 -76.4443 73 -94.7300
E-fermi : -0.2237 XC(G=0): -5.1421 alpha+bet : -5.3834
Fermi energy: -0.2237471872
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2548 1.00000
2 -21.3700 1.00000
3 -20.8824 1.00000
4 -20.6626 1.00000
5 -10.5560 1.00000
6 -9.8416 1.00000
7 -9.4806 1.00000
8 -8.6906 1.00000
9 -8.4652 1.00000
10 -8.0041 1.00000
11 -8.0017 1.00000
12 -7.9989 1.00000
13 -7.9929 1.00000
14 -7.9909 1.00000
15 -7.9868 1.00000
16 -7.3576 1.00000
17 -7.3082 1.00000
18 -7.0706 1.00000
19 -7.0685 1.00000
20 -7.0639 1.00000
21 -6.9299 1.00000
22 -6.9259 1.00000
23 -6.9227 1.00000
24 -6.9212 1.00000
25 -6.9148 1.00000
26 -6.9108 1.00000
27 -6.8988 1.00000
28 -6.8978 1.00000
29 -6.8947 1.00000
30 -6.7659 1.00000
31 -6.5329 1.00000
32 -6.5033 1.00000
33 -6.4653 1.00000
34 -6.4621 1.00000
35 -6.4616 1.00000
36 -6.1839 1.00000
37 -6.1779 1.00000
38 -6.1724 1.00000
39 -6.1663 1.00000
40 -6.1532 1.00000
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42 -6.1502 1.00000
43 -6.1493 1.00000
44 -6.1480 1.00000
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48 -6.1391 1.00000
49 -6.1344 1.00000
50 -6.1331 1.00000
51 -6.0591 1.00000
52 -6.0496 1.00000
53 -6.0455 1.00000
54 -6.0041 1.00000
55 -5.9960 1.00000
56 -5.9944 1.00000
57 -5.9936 1.00000
58 -5.9895 1.00000
59 -5.9853 1.00000
60 -5.8558 1.00000
61 -5.8136 1.00000
62 -5.7949 1.00000
63 -5.7894 1.00000
64 -5.7884 1.00000
65 -5.7816 1.00000
66 -5.7188 1.00000
67 -5.6828 1.00000
68 -5.6722 1.00000
69 -5.6672 1.00000
70 -5.6669 1.00000
71 -5.6623 1.00000
72 -5.6565 1.00000
73 -5.3556 1.00000
74 -5.3239 1.00000
75 -5.3234 1.00000
76 -5.3188 1.00000
77 -5.3173 1.00000
78 -5.3129 1.00000
79 -5.2720 1.00000
80 -5.2270 1.00000
81 -5.2235 1.00000
82 -5.1815 1.00000
83 -5.1708 1.00000
84 -5.1696 1.00000
85 -5.1567 1.00000
86 -5.1532 1.00000
87 -5.1495 1.00000
88 -5.1333 1.00000
89 -5.1220 1.00000
90 -5.1177 1.00000
91 -5.1151 1.00000
92 -5.1087 1.00000
93 -5.1079 1.00000
94 -5.0724 1.00000
95 -4.7336 1.00000
96 -4.7215 1.00000
97 -4.7091 1.00000
98 -4.7049 1.00000
99 -4.7004 1.00000
100 -4.6950 1.00000
101 -4.6667 1.00000
102 -4.6614 1.00000
103 -4.6540 1.00000
104 -4.6517 1.00000
105 -4.6480 1.00000
106 -4.6457 1.00000
107 -4.6436 1.00000
108 -4.6407 1.00000
109 -4.6393 1.00000
110 -4.6369 1.00000
111 -4.6276 1.00000
112 -4.6113 1.00000
113 -4.5263 1.00000
114 -4.5160 1.00000
115 -4.5137 1.00000
116 -4.5101 1.00000
117 -4.5079 1.00000
118 -4.5066 1.00000
119 -4.3031 1.00000
120 -4.2523 1.00000
121 -4.2302 1.00000
122 -4.2225 1.00000
123 -4.2210 1.00000
124 -4.2065 1.00000
125 -4.2033 1.00000
126 -4.1990 1.00000
127 -4.1943 1.00000
128 -4.1295 1.00000
129 -4.1250 1.00000
130 -4.1204 1.00000
131 -4.0924 1.00000
132 -4.0790 1.00000
133 -4.0736 1.00000
134 -4.0694 1.00000
135 -4.0634 1.00000
136 -4.0480 1.00000
137 -4.0444 1.00000
138 -4.0274 1.00000
139 -3.9215 1.00000
140 -3.9150 1.00000
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160 -3.4718 1.00000
161 -3.4337 1.00000
162 -3.4287 1.00000
163 -3.4265 1.00000
164 -3.4210 1.00000
165 -3.4174 1.00000
166 -3.4119 1.00000
167 -3.3402 1.00000
168 -3.3282 1.00000
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170 -3.3180 1.00000
171 -3.3148 1.00000
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174 -3.2776 1.00000
175 -3.2641 1.00000
176 -3.2575 1.00000
177 -3.2516 1.00000
178 -3.2434 1.00000
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180 -3.2333 1.00000
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182 -3.2261 1.00000
183 -3.2253 1.00000
184 -3.2205 1.00000
185 -3.2154 1.00000
186 -3.2132 1.00000
187 -3.2094 1.00000
188 -3.2071 1.00000
189 -3.2059 1.00000
190 -3.2050 1.00000
191 -3.1987 1.00000
192 -3.1935 1.00000
193 -3.1858 1.00000
194 -3.1553 1.00000
195 -3.1030 1.00000
196 -3.0939 1.00000
197 -3.0827 1.00000
198 -3.0797 1.00000
199 -3.0747 1.00000
200 -3.0728 1.00000
201 -3.0440 1.00000
202 -3.0372 1.00000
203 -3.0274 1.00000
204 -3.0081 1.00000
205 -3.0052 1.00000
206 -3.0042 1.00000
207 -2.9671 1.00000
208 -2.9571 1.00000
209 -2.9418 1.00000
210 -2.9258 1.00000
211 -2.9230 1.00000
212 -2.9095 1.00000
213 -2.8992 1.00000
214 -2.8898 1.00000
215 -2.8821 1.00000
216 -2.8245 1.00000
217 -2.6667 1.00000
218 -2.5455 1.00000
219 -2.5356 1.00000
220 -2.5243 1.00000
221 -2.5163 1.00000
222 -2.5116 1.00000
223 -2.5065 1.00000
224 -2.4635 1.00000
225 -2.4564 1.00000
226 -2.4524 1.00000
227 -2.4449 1.00000
228 -2.4409 1.00000
229 -2.4404 1.00000
230 -2.4031 1.00000
231 -2.3953 1.00000
232 -2.3923 1.00000
233 -2.3848 1.00000
234 -2.3388 1.00000
235 -2.3280 1.00000
236 -2.2918 1.00000
237 -2.2598 1.00000
238 -2.2541 1.00000
239 -2.2506 1.00000
240 -2.2445 1.00000
241 -2.2405 1.00000
242 -2.2348 1.00000
243 -2.1627 1.00000
244 -2.1541 1.00000
245 -2.1500 1.00000
246 -2.1434 1.00000
247 -2.0989 1.00000
248 -2.0464 1.00000
249 -1.8895 1.00000
250 -1.8760 1.00000
251 -1.8585 1.00000
252 -1.8558 1.00000
253 -1.8535 1.00000
254 -1.8486 1.00000
255 -1.8157 1.00000
256 -1.8015 1.00000
257 -1.7834 1.00000
258 -1.7756 1.00000
259 -1.7726 1.00000
260 -1.7676 1.00000
261 -1.7653 1.00000
262 -1.7640 1.00000
263 -1.7417 1.00000
264 -1.7406 1.00000
265 -1.7343 1.00000
266 -1.7319 1.00000
267 -1.7292 1.00000
268 -1.7224 1.00000
269 -1.5790 1.00000
270 -1.5665 1.00000
271 -1.5613 1.00000
272 -1.5537 1.00000
273 -1.5518 1.00000
274 -1.5492 1.00000
275 -1.5169 1.00000
276 -1.4956 1.00000
277 -1.4892 1.00000
278 -1.4863 1.00000
279 -1.4759 1.00000
280 -1.4550 1.00000
281 -1.4481 1.00000
282 -1.4381 1.00000
283 -1.4354 1.00000
284 -1.4313 1.00000
285 -1.4165 1.00000
286 -1.4062 1.00000
287 -1.3743 1.00000
288 -1.3173 1.00000
289 -1.2988 1.00000
290 -1.2868 1.00000
291 -1.2849 1.00000
292 -1.2699 1.00000
293 -1.2659 1.00000
294 -1.2600 1.00000
295 -1.1721 1.00000
296 -1.1700 1.00000
297 -1.1658 1.00000
298 -0.9903 1.00000
299 -0.9814 1.00000
300 -0.9587 1.00000
301 -0.7682 1.00000
302 -0.7648 1.00000
303 -0.7600 1.00000
304 -0.7573 1.00000
305 -0.7553 1.00000
306 -0.7537 1.00000
307 -0.6958 1.00000
308 -0.6915 1.00000
309 -0.6131 1.00000
310 -0.5685 1.00000
311 -0.5607 1.00000
312 -0.5554 1.00000
313 -0.5499 1.00000
314 -0.5308 1.00000
315 -0.5107 1.00000
316 -0.4460 1.00000
317 -0.4292 1.00000
318 -0.4181 1.00000
319 -0.3555 1.00062
320 -0.3548 1.00066
321 -0.3533 1.00076
322 -0.2480 0.86124
323 -0.2393 0.74947
324 -0.1990 0.13270
325 -0.1963 0.10469
326 -0.1917 0.06254
327 -0.1884 0.03766
328 -0.1817 0.00018
329 -0.1773 -0.01621
330 -0.1747 -0.02313
331 -0.1725 -0.02753
332 -0.1712 -0.02963
333 -0.1660 -0.03466
334 -0.1636 -0.03538
335 -0.1579 -0.03429
336 -0.1288 -0.01090
337 -0.1286 -0.01080
338 -0.1259 -0.00916
339 0.0211 -0.00000
340 0.0356 -0.00000
341 0.0421 -0.00000
342 0.0483 -0.00000
343 0.0508 -0.00000
344 0.0537 -0.00000
345 0.0555 -0.00000
346 0.0750 -0.00000
347 0.0762 -0.00000
348 0.0795 -0.00000
349 0.0817 -0.00000
350 0.0848 -0.00000
351 0.0880 -0.00000
352 0.0995 -0.00000
353 0.1618 -0.00000
354 0.3555 -0.00000
355 0.3600 -0.00000
356 0.3611 -0.00000
357 0.3860 -0.00000
358 0.3870 -0.00000
359 0.3890 -0.00000
360 0.4518 -0.00000
361 0.7191 -0.00000
362 0.7312 -0.00000
363 0.7463 -0.00000
364 1.3059 0.00000
365 1.8377 0.00000
366 1.8384 0.00000
367 1.8396 0.00000
368 1.8423 0.00000
369 1.8426 0.00000
370 1.8453 0.00000
371 2.1066 0.00000
372 2.1334 0.00000
373 2.1479 0.00000
374 2.1596 0.00000
375 2.1731 0.00000
376 2.1767 0.00000
377 2.2031 0.00000
378 2.2230 0.00000
379 2.2976 0.00000
380 2.3655 0.00000
381 2.3787 0.00000
382 2.3811 0.00000
383 2.3830 0.00000
384 2.4055 0.00000
385 2.4301 0.00000
386 2.5100 0.00000
387 2.5174 0.00000
388 2.5230 0.00000
389 2.8536 0.00000
390 2.8603 0.00000
391 2.8680 0.00000
392 3.4534 0.00000
393 3.4851 0.00000
394 3.4930 0.00000
395 3.5068 0.00000
396 3.5291 0.00000
397 3.5652 0.00000
398 4.3724 0.00000
399 4.4187 0.00000
400 4.4559 0.00000
401 4.4706 0.00000
402 4.5172 0.00000
403 4.5683 0.00000
404 4.7832 0.00000
405 5.1298 0.00000
406 5.2281 0.00000
407 5.3078 0.00000
408 5.3478 0.00000
409 5.3667 0.00000
410 5.3828 0.00000
411 5.3982 0.00000
412 5.4287 0.00000
413 5.4911 0.00000
414 5.5610 0.00000
415 5.7442 0.00000
416 5.8008 0.00000
417 5.8164 0.00000
418 5.8805 0.00000
419 5.9148 0.00000
420 5.9327 0.00000
421 5.9493 0.00000
422 6.1637 0.00000
423 6.2732 0.00000
424 6.3178 0.00000
425 6.3688 0.00000
426 6.3893 0.00000
427 6.4014 0.00000
428 6.4372 0.00000
429 6.5650 0.00000
430 6.6100 0.00000
431 6.6541 0.00000
432 6.7794 0.00000
433 6.7990 0.00000
434 6.8290 0.00000
435 6.9234 0.00000
436 6.9277 0.00000
437 7.0385 0.00000
438 7.0730 0.00000
439 7.1402 0.00000
440 7.1592 0.00000
441 7.1681 0.00000
442 7.1988 0.00000
443 7.2772 0.00000
444 7.2914 0.00000
445 7.3429 0.00000
446 7.3877 0.00000
447 7.4318 0.00000
448 7.5023 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2547 1.00000
2 -21.3698 1.00000
3 -20.8824 1.00000
4 -20.6625 1.00000
5 -10.5558 1.00000
6 -9.6072 1.00000
7 -9.4722 1.00000
8 -8.9115 1.00000
9 -8.6900 1.00000
10 -8.3023 1.00000
11 -8.3006 1.00000
12 -8.2263 1.00000
13 -7.5909 1.00000
14 -7.4143 1.00000
15 -7.4114 1.00000
16 -7.2839 1.00000
17 -7.1183 1.00000
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22 -6.8997 1.00000
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24 -6.8414 1.00000
25 -6.7829 1.00000
26 -6.7399 1.00000
27 -6.7367 1.00000
28 -6.7000 1.00000
29 -6.6743 1.00000
30 -6.6721 1.00000
31 -6.5729 1.00000
32 -6.5629 1.00000
33 -6.5360 1.00000
34 -6.5283 1.00000
35 -6.4988 1.00000
36 -6.4581 1.00000
37 -6.4548 1.00000
38 -6.4392 1.00000
39 -6.3498 1.00000
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42 -6.3125 1.00000
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49 -6.0920 1.00000
50 -6.0301 1.00000
51 -6.0263 1.00000
52 -6.0075 1.00000
53 -5.9970 1.00000
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60 -5.9294 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.73718
E6 (eV) : -19.9519
E8 (eV) : -17.7853
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389003.48571388443.39560************ -391.68363 -174.90097 -41.25609
Hartree399223.90363398776.89122************ -253.04647 -170.96559 12.68873
E(xc) -2991.16535 -2991.46414 -3010.37427 -0.52359 -0.07716 -0.24494
Local ************************806518.24389 618.86641 340.86581 21.08767
n-local 308.38893 307.16090 245.24652 0.16570 1.43080 -0.30651
augment 3336.22576 3336.46426 3450.45315 1.02743 -0.22681 -0.04684
Kinetic 9858.93388 9857.09527 10172.48072 25.16731 2.69759 8.29137
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71625 -39.65730 -26.71349 0.02257 0.02415 -0.01714
-------------------------------------------------------------------------------------
Total -66.15508 -64.81874 4.78591 -0.00428 -1.15217 0.19626
in kB -34.27210 -33.57980 2.47938 -0.00222 -0.59689 0.10167
external pressure = -21.79 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.576E+01 -.153E+02 -.752E+03 0.574E+01 0.155E+02 0.752E+03 0.877E-02 -.165E+00 0.438E+00 0.467E-03 -.107E-02 -.398E-01
-.846E+00 -.159E+01 -.795E+03 0.843E+00 0.159E+01 0.795E+03 0.550E-03 0.123E-01 0.334E+00 -.522E-03 -.587E-03 -.392E-01
0.485E+01 -.175E+02 -.773E+03 -.486E+01 0.174E+02 0.773E+03 0.927E-02 0.179E-01 0.263E+00 0.739E-03 0.396E-03 -.397E-01
-.245E+01 0.575E+01 -.792E+03 0.247E+01 -.577E+01 0.791E+03 -.323E-01 0.370E-01 0.340E+00 -.205E-04 0.481E-03 -.392E-01
0.118E+02 0.550E+02 -.241E+04 -.121E+02 -.557E+02 0.241E+04 0.289E+00 0.712E+00 0.198E+01 0.151E-02 0.265E-03 -.124E-01
0.229E+02 0.537E+02 -.261E+04 -.229E+02 -.539E+02 0.261E+04 0.261E-01 0.245E+00 0.965E+00 0.459E-03 -.876E-03 -.109E-01
0.617E+02 0.503E+02 -.251E+04 -.622E+02 -.511E+02 0.250E+04 0.546E+00 0.802E+00 0.218E+01 -.198E-03 -.914E-04 -.115E-01
-.117E+02 0.586E+02 -.259E+04 0.117E+02 -.587E+02 0.258E+04 -.237E-01 0.171E+00 0.100E+01 0.618E-03 0.200E-04 -.116E-01
0.196E+02 -.741E+02 -.246E+04 -.193E+02 0.750E+02 0.246E+04 -.259E+00 -.842E+00 0.219E+01 0.933E-03 0.795E-03 -.121E-01
0.103E+02 -.235E+02 -.263E+04 -.103E+02 0.236E+02 0.263E+04 0.732E-01 -.259E-01 0.872E+00 -.387E-04 0.660E-03 -.111E-01
0.472E+02 -.256E+02 -.258E+04 -.477E+02 0.259E+02 0.257E+04 0.406E+00 -.238E+00 0.120E+01 -.979E-03 0.722E-03 -.116E-01
0.649E+01 0.623E+01 -.265E+04 -.652E+01 -.622E+01 0.265E+04 0.377E-01 0.131E-01 0.977E+00 -.237E-03 -.298E-03 -.113E-01
0.114E+02 0.155E+02 -.265E+04 -.115E+02 -.156E+02 0.265E+04 0.629E-01 0.138E+00 0.941E+00 -.634E-03 -.831E-03 -.108E-01
0.937E+00 0.116E+02 -.263E+04 -.978E+00 -.116E+02 0.263E+04 0.180E-01 0.523E-02 0.953E+00 -.136E-02 0.155E-03 -.112E-01
-.232E+02 0.162E+02 -.264E+04 0.232E+02 -.163E+02 0.264E+04 -.909E-02 0.101E+00 0.918E+00 -.440E-03 0.879E-04 -.112E-01
-.715E+02 0.247E+02 -.251E+04 0.719E+02 -.249E+02 0.251E+04 -.374E+00 0.181E+00 0.778E+00 0.522E-04 0.453E-03 -.126E-01
-.120E+02 -.212E+02 -.264E+04 0.121E+02 0.213E+02 0.264E+04 -.623E-01 -.856E-01 0.914E+00 -.105E-03 -.108E-02 -.115E-01
-.361E+02 -.748E+02 -.245E+04 0.367E+02 0.752E+02 0.245E+04 -.516E+00 -.484E+00 0.307E+00 0.869E-03 0.110E-03 -.135E-01
-.435E+01 -.470E+02 -.263E+04 0.439E+01 0.472E+02 0.263E+04 -.535E-01 -.150E+00 0.872E+00 0.376E-03 -.149E-03 -.114E-01
-.342E+02 -.254E+02 -.262E+04 0.343E+02 0.255E+02 0.262E+04 -.103E+00 -.947E-01 0.888E+00 -.842E-03 0.579E-04 -.117E-01
-.556E+02 0.636E+02 -.280E+03 0.597E+02 -.705E+02 0.280E+03 -.414E+01 0.676E+01 -.909E+00 0.660E-04 -.381E-04 0.112E-02
-.532E+02 -.505E+02 -.268E+03 0.564E+02 0.540E+02 0.264E+03 -.369E+01 -.338E+01 0.407E+01 0.820E-04 0.210E-04 0.901E-03
-.368E+02 0.327E+02 -.317E+03 0.434E+02 -.362E+02 0.320E+03 -.673E+01 0.364E+01 -.267E+01 0.134E-03 -.532E-04 0.124E-02
0.148E+02 -.927E+02 -.330E+03 -.147E+02 0.101E+03 0.333E+03 -.977E-01 -.805E+01 -.258E+01 -.104E-04 0.177E-03 0.127E-02
-.172E+02 -.104E+03 -.173E+04 -.175E+02 0.116E+03 0.175E+04 0.351E+02 -.121E+02 -.129E+02 0.326E-03 0.108E-03 0.682E-02
0.156E+03 -.446E+01 -.182E+04 -.189E+03 -.174E+02 0.180E+04 0.337E+02 0.215E+02 0.215E+02 -.906E-04 0.661E-04 0.737E-02
-.190E+03 0.268E+03 -.157E+04 0.213E+03 -.306E+03 0.156E+04 -.232E+02 0.383E+02 0.158E+02 0.184E-03 -.151E-03 0.723E-02
0.260E+03 0.281E+01 -.159E+04 -.309E+03 -.250E+01 0.160E+04 0.489E+02 -.534E+00 -.738E+01 -.745E-04 0.153E-04 0.751E-02
-.152E+03 -.156E+03 -.166E+04 0.157E+03 0.163E+03 0.167E+04 -.424E+01 -.703E+01 -.520E+01 0.172E-03 0.641E-04 0.741E-02
-----------------------------------------------------------------------------------------------
-.757E+02 -.396E+02 -.870E+01 -.540E-12 0.000E+00 0.296E-10 0.757E+02 0.396E+02 0.103E+02 0.680E-03 0.116E-03 -.162E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99930 6.36546 0.02066 0.012217 -0.003023 -0.012207
9.61747 8.76417 0.01875 -0.001002 0.004992 -0.009402
8.23061 6.36570 0.02139 -0.002584 -0.000831 -0.038889
6.84083 8.76524 0.02834 0.001841 0.004389 -0.023420
12.38400 3.96493 0.02279 0.005740 -0.002912 -0.021272
11.00084 1.56124 0.03535 -0.000905 -0.005273 -0.017002
9.61553 3.96368 0.02549 0.007371 -0.004490 -0.031405
2.68629 1.56471 0.02531 -0.000731 -0.003926 -0.022733
15.15681 8.76536 0.03199 0.003168 -0.000987 -0.011906
13.76923 6.36701 0.01647 -0.000485 -0.001021 -0.013301
12.38487 8.76499 0.02281 0.004382 -0.006694 0.001103
5.45641 6.36562 0.01495 -0.004471 0.000166 -0.029441
8.22794 1.56121 0.02925 0.005767 -0.007610 -0.020265
6.84475 3.96175 0.02060 -0.005452 0.001086 -0.045673
5.45818 1.56175 0.02560 -0.003756 -0.005713 -0.014535
4.07025 3.96272 0.01431 -0.002447 0.000686 -0.031009
12.38605 7.16126 2.32009 -0.003959 -0.006965 -0.009455
11.00390 4.75732 2.31817 -0.005368 -0.001666 -0.026364
9.61846 7.16339 2.31462 -0.001834 0.014570 -0.028524
13.76953 4.75998 2.30618 0.009732 -0.002337 -0.011487
11.00235 9.55890 2.32559 -0.010001 0.000182 -0.007503
4.07306 2.35867 2.31682 0.007911 0.013761 -0.005100
8.23189 9.56620 2.31328 0.001597 -0.002674 0.005189
12.38906 2.35653 2.32423 0.011548 0.004215 -0.023399
8.23045 4.75812 2.30712 -0.007003 0.006134 -0.040761
6.84070 7.16207 2.30943 0.000543 -0.002739 -0.016193
5.45344 4.75748 2.29750 0.004911 0.003139 0.004021
15.15592 7.16022 2.31482 0.009137 -0.006419 -0.011784
9.61732 2.35321 2.32278 -0.000072 0.000103 -0.031396
13.77059 9.55831 2.32888 0.004632 0.007520 -0.012532
6.84321 2.35509 2.31921 -0.010850 0.002942 -0.025948
16.54405 9.55562 2.33736 -0.000151 -0.001145 -0.018746
5.45222 3.14640 4.55944 0.033790 0.028284 -0.003165
4.06262 5.55251 4.54386 0.018590 0.006844 -0.003359
2.67708 3.14972 4.57080 0.029531 0.012052 -0.001040
12.38122 5.55084 4.57264 0.001196 -0.005036 -0.020055
6.84015 0.75105 4.58845 0.017535 0.018460 -0.022500
11.00072 7.95654 4.58607 0.000368 0.012040 -0.024462
4.07013 0.75867 4.58561 0.000688 0.002597 -0.029956
13.77119 7.96255 4.57933 0.007255 -0.011251 -0.003254
9.62398 5.55853 4.55455 0.013993 -0.042439 -0.049940
8.23867 3.14598 4.55357 -0.011933 0.023717 0.009117
6.84398 5.55840 4.53596 -0.026297 -0.030164 -0.030498
11.01197 3.13954 4.57479 -0.041614 0.029372 -0.017374
8.22962 7.98349 4.55452 -0.002059 0.012816 -0.072184
1.29953 0.75484 4.59152 -0.002606 0.004365 -0.023128
5.45753 7.95705 4.58421 -0.003706 -0.019595 -0.018595
9.61847 0.74915 4.59424 -0.014290 0.022701 -0.027090
6.83984 3.94090 6.80330 0.002263 -0.004331 -0.009145
5.45342 1.54435 6.88810 0.010289 0.009116 -0.030413
4.04861 3.93938 6.82477 0.033850 0.011821 0.051071
8.22924 1.54502 6.87482 0.003567 0.035685 0.017388
5.45272 6.35480 6.81976 -0.001285 -0.007531 0.052137
15.15212 8.75098 6.89667 0.003765 0.019139 -0.023072
13.75328 6.35832 6.84137 0.001708 0.001044 0.018319
12.38267 8.75367 6.89296 0.005406 0.018454 -0.010295
2.67741 1.54580 6.88950 0.009717 0.012294 -0.011920
12.38236 3.94984 6.88285 -0.024667 0.003520 -0.040567
10.99826 1.54678 6.89884 -0.004022 0.018629 -0.040520
9.63178 3.94821 6.82959 -0.017295 -0.001904 0.022290
9.61700 8.76433 6.88560 0.009342 0.003831 -0.017707
8.24968 6.39436 6.77656 -0.019656 -0.082783 0.058256
6.84500 8.76052 6.88886 -0.016141 0.001935 -0.028046
11.00323 6.35827 6.88601 -0.000923 -0.018398 -0.048369
8.29785 4.10851 9.44082 -0.065869 -0.161398 -0.439130
8.34970 5.46573 8.67774 -0.444315 0.104838 0.388185
5.54127 4.85320 9.58453 -0.132415 0.128723 -0.024122
4.75084 6.18838 9.55605 -0.065409 0.316498 0.198837
7.77278 4.93813 9.33629 0.385087 0.262881 -0.457480
4.71469 5.26933 9.25103 0.194845 -0.311990 0.060512
8.46326 3.20854 10.98609 -0.348067 -0.093502 0.652759
6.34896 4.36604 11.71150 -0.019573 -0.226478 -0.069101
7.79068 4.39175 11.54438 0.449929 -0.102318 0.668958
-----------------------------------------------------------------------------------
total drift: -0.000255 0.000170 -0.010156
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7636571645 eV
energy without entropy= -454.7620591250 energy(sigma->0) = -454.76312448
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.202 7.792
5 0.376 0.214 7.202 7.792
6 0.377 0.214 7.202 7.793
7 0.376 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.366 0.274 7.198 7.838
24 0.367 0.275 7.196 7.837
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.198 7.839
28 0.365 0.274 7.198 7.837
29 0.366 0.274 7.197 7.837
30 0.365 0.273 7.197 7.836
31 0.366 0.274 7.197 7.838
32 0.366 0.274 7.196 7.836
33 0.367 0.276 7.194 7.837
34 0.366 0.275 7.200 7.841
35 0.367 0.276 7.195 7.838
36 0.365 0.273 7.199 7.837
37 0.365 0.273 7.198 7.836
38 0.364 0.272 7.200 7.835
39 0.365 0.273 7.198 7.837
40 0.365 0.273 7.198 7.837
41 0.368 0.275 7.199 7.841
42 0.367 0.275 7.198 7.840
43 0.367 0.276 7.199 7.843
44 0.367 0.275 7.199 7.841
45 0.367 0.275 7.203 7.845
46 0.366 0.275 7.198 7.839
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.199 7.837
49 0.369 0.214 7.218 7.802
50 0.374 0.213 7.206 7.793
51 0.368 0.214 7.209 7.792
52 0.375 0.214 7.203 7.793
53 0.366 0.217 7.209 7.792
54 0.374 0.213 7.207 7.793
55 0.376 0.215 7.208 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.203 7.791
60 0.378 0.218 7.213 7.809
61 0.376 0.216 7.202 7.795
62 0.386 0.231 7.222 7.838
63 0.375 0.214 7.205 7.794
64 0.374 0.215 7.205 7.794
65 1.160 0.689 0.375 2.223
66 1.130 0.651 0.324 2.105
67 1.157 0.627 0.346 2.130
68 1.186 0.639 0.357 2.183
69 0.150 0.636 0.000 0.786
70 0.148 0.639 0.000 0.786
71 0.154 0.625 0.000 0.779
72 0.155 0.624 0.000 0.779
73 0.525 0.689 0.108 1.321
--------------------------------------------------
tot 29.47 21.47 462.40 513.34
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): 5979.598
User time (sec): 4745.457
System time (sec): 1234.141
Elapsed time (sec): 5983.656
Maximum memory used (kb): 215156.
Average memory used (kb): N/A
Minor page faults: 507473
Major page faults: 8
Voluntary context switches: 3372