./iterations/neb0_image05_iter63_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 21:13:12
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 0.658 0.661 0.001- 7 2.77 3 2.77 5 2.77 2 2.77 10 2.77 11 2.77 17 2.80 19 2.81
18 2.81
2 0.409 0.912 0.001- 11 2.77 15 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80
19 2.81
3 0.408 0.662 0.002- 1 2.77 4 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.159 0.911 0.002- 12 2.77 3 2.77 9 2.77 8 2.77 2 2.77 6 2.77 23 2.78 32 2.80
26 2.82
5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.78 10 2.78 20 2.79 18 2.81
24 2.81
6 0.909 0.161 0.001- 5 2.77 13 2.77 9 2.77 8 2.77 7 2.77 4 2.77 24 2.78 29 2.80
32 2.83
7 0.659 0.412 0.002- 5 2.77 1 2.77 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.81
25 2.81
8 0.158 0.162 0.001- 6 2.77 2 2.77 4 2.77 16 2.77 5 2.77 15 2.77 22 2.80 24 2.80
23 2.81
9 0.909 0.912 0.002- 12 2.77 6 2.77 4 2.77 10 2.77 13 2.77 11 2.77 30 2.79 32 2.79
28 2.81
10 0.908 0.662 0.002- 11 2.77 9 2.77 1 2.77 16 2.77 12 2.77 5 2.78 20 2.79 17 2.79
28 2.81
11 0.658 0.912 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.159 0.662 0.002- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 27 2.80 28 2.80
26 2.80
13 0.659 0.161 0.002- 6 2.77 9 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 31 2.80
30 2.81
14 0.409 0.412 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 31 2.80 27 2.80
25 2.80
15 0.409 0.161 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 8 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.159 0.411 0.001- 8 2.77 15 2.77 10 2.77 14 2.77 12 2.77 5 2.78 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.080- 30 2.77 36 2.77 38 2.77 19 2.77 40 2.77 21 2.77 20 2.77 28 2.78
18 2.78 10 2.79 1 2.80 11 2.80
18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 20 2.77 24 2.77 41 2.77 17 2.78 19 2.78
44 2.78 7 2.79 5 2.81 1 2.81
19 0.492 0.745 0.081- 38 2.76 23 2.77 21 2.77 17 2.77 45 2.77 25 2.78 26 2.78 18 2.78
41 2.78 3 2.79 1 2.81 2 2.81
20 0.992 0.494 0.080- 35 2.77 36 2.77 28 2.77 22 2.77 17 2.77 27 2.77 18 2.77 34 2.78
24 2.78 10 2.79 16 2.79 5 2.79
21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 30 2.77 31 2.77 37 2.77 22 2.77 17 2.77
38 2.77 11 2.80 2 2.80 15 2.80
22 0.242 0.244 0.080- 35 2.76 23 2.77 33 2.77 21 2.77 27 2.77 20 2.77 31 2.77 24 2.78
39 2.78 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.080- 39 2.76 19 2.77 22 2.77 21 2.77 24 2.77 32 2.77 46 2.77 26 2.78
4 2.78 45 2.79 2 2.80 8 2.81
24 0.992 0.243 0.080- 35 2.75 29 2.77 23 2.77 18 2.77 32 2.78 22 2.78 20 2.78 46 2.78
6 2.78 44 2.79 8 2.80 5 2.81
25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 18 2.77 31 2.77 19 2.78 29 2.78
43 2.79 14 2.80 3 2.80 7 2.81
26 0.242 0.744 0.082- 45 2.75 32 2.76 28 2.76 25 2.77 27 2.77 19 2.78 43 2.78 23 2.78
47 2.78 12 2.80 3 2.81 4 2.82
27 0.242 0.494 0.081- 34 2.76 33 2.77 28 2.77 26 2.77 25 2.77 22 2.77 20 2.77 31 2.77
43 2.78 12 2.80 14 2.80 16 2.81
28 0.992 0.744 0.081- 40 2.76 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.81 10 2.81
29 0.742 0.244 0.081- 44 2.77 24 2.77 42 2.77 18 2.77 30 2.77 31 2.77 48 2.78 32 2.78
25 2.78 13 2.80 6 2.80 7 2.81
30 0.742 0.994 0.081- 37 2.76 40 2.77 48 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.81
31 0.492 0.244 0.081- 33 2.76 21 2.77 30 2.77 29 2.77 37 2.77 27 2.77 42 2.77 22 2.77
25 2.77 14 2.80 15 2.80 13 2.80
32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.79 4 2.80 47 2.81 6 2.83
33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 39 2.77 51 2.77 22 2.77 43 2.77 34 2.78
42 2.78 35 2.79 49 2.80 50 2.81
34 0.076 0.576 0.158- 47 2.76 28 2.76 27 2.76 43 2.77 20 2.78 33 2.78 36 2.78 35 2.78
40 2.78 51 2.78 55 2.78 53 2.84
35 0.074 0.326 0.157- 24 2.75 44 2.76 22 2.76 51 2.76 46 2.77 36 2.77 20 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.825 0.576 0.158- 18 2.75 41 2.77 35 2.77 17 2.77 44 2.77 20 2.77 55 2.77 38 2.77
34 2.78 40 2.78 58 2.81 64 2.82
37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 48 2.77 42 2.77 21 2.77 31 2.77 38 2.78
39 2.78 50 2.79 52 2.80 56 2.81
38 0.576 0.826 0.158- 19 2.76 17 2.77 45 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 38 2.78 46 2.78 22 2.78
37 2.78 50 2.80 57 2.80 61 2.82
40 0.825 0.827 0.158- 28 2.76 37 2.77 30 2.77 48 2.77 38 2.77 17 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.80 54 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 45 2.77 18 2.77 38 2.77 43 2.78
19 2.78 64 2.79 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.76 41 2.76 29 2.77 25 2.77 37 2.77 48 2.77 31 2.77 33 2.78
43 2.78 49 2.79 60 2.82 52 2.82
43 0.325 0.576 0.160- 47 2.75 34 2.77 33 2.77 26 2.78 41 2.78 42 2.78 45 2.78 27 2.78
25 2.79 62 2.79 49 2.79 53 2.81
44 0.825 0.326 0.159- 42 2.76 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78
58 2.79 24 2.79 59 2.81 60 2.82
45 0.326 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 47 2.77 19 2.77 41 2.77 43 2.78
23 2.79 61 2.79 63 2.80 62 2.81
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 44 2.77 23 2.77 39 2.78 47 2.78
24 2.78 57 2.79 59 2.81 63 2.82
47 0.077 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 54 2.78 63 2.78 26 2.78 46 2.78
48 2.79 28 2.79 53 2.81 32 2.81
48 0.826 0.076 0.159- 32 2.76 46 2.76 44 2.76 30 2.77 40 2.77 37 2.77 42 2.77 29 2.78
47 2.79 59 2.80 54 2.80 52 2.81
49 0.412 0.405 0.237- 52 2.74 50 2.76 60 2.76 42 2.79 53 2.79 43 2.79 33 2.80 62 2.80
51 2.80
50 0.410 0.157 0.237- 56 2.76 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.79 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 34 2.78 53 2.79 49 2.80
55 2.81
52 0.660 0.158 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.78 37 2.80 48 2.81
42 2.82
53 0.160 0.656 0.239- 68 2.71 49 2.79 62 2.79 51 2.79 55 2.80 54 2.80 63 2.80 47 2.81
43 2.81 34 2.84
54 0.908 0.910 0.238- 52 2.75 56 2.77 59 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.80
55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.78 54 2.79 53 2.80
51 2.81
56 0.658 0.909 0.237- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.83
58 0.908 0.408 0.237- 60 2.76 51 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.81
35 2.82
59 0.909 0.159 0.238- 58 2.76 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.659 0.409 0.239- 65 2.57 58 2.76 62 2.76 49 2.76 59 2.77 64 2.77 52 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 50 2.76 62 2.77 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80
39 2.82
62 0.411 0.658 0.238- 66 2.24 64 2.75 60 2.76 61 2.77 63 2.78 43 2.79 53 2.79 41 2.80
49 2.80 45 2.81
63 0.160 0.909 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 53 2.80
46 2.82
64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81
36 2.82
65 0.623 0.330 0.318- 71 1.01 60 2.57
66 0.454 0.590 0.312- 69 1.02 62 2.24
67 0.236 0.539 0.327- 70 1.01 68 1.59
68 0.131 0.701 0.331- 70 0.97 67 1.59 53 2.71
69 0.452 0.597 0.347- 66 1.02
70 0.147 0.619 0.314- 68 0.97 67 1.01
71 0.624 0.340 0.352- 65 1.01
72 0.369 0.428 0.356-
73 0.477 0.458 0.373-
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 : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658410430 0.661435000 0.001330340
0.408510470 0.911645300 0.001294800
0.408485790 0.661698480 0.002063550
0.158601150 0.911475990 0.002093750
0.908278630 0.411415950 0.001084520
0.908549470 0.161470830 0.001392230
0.658625100 0.411533920 0.001551360
0.158456700 0.161500300 0.000930200
0.908618160 0.911537490 0.002137140
0.908374780 0.661707390 0.001529880
0.658349200 0.911572510 0.001554340
0.158582520 0.661731200 0.002101060
0.658663320 0.161495470 0.001504560
0.408756240 0.411599320 0.001865160
0.408608080 0.161407810 0.001456430
0.158555870 0.411488920 0.001292560
0.741924470 0.744196920 0.080423270
0.741896750 0.493854730 0.080506150
0.491740600 0.744708630 0.080627780
0.991885320 0.494085670 0.080005100
0.491974080 0.994230320 0.080577350
0.241947370 0.244071890 0.080089040
0.242240000 0.994237640 0.080426710
0.991950410 0.243442910 0.080141780
0.491485140 0.494536870 0.081073100
0.241802050 0.743792300 0.081657710
0.241957400 0.494050090 0.080811210
0.992422100 0.743799030 0.081246130
0.742323510 0.243694760 0.080612400
0.741969240 0.993910420 0.080762960
0.492136550 0.244029420 0.080583390
0.992779680 0.992748840 0.081247270
0.326304750 0.325646100 0.158049190
0.075580030 0.575847010 0.158379560
0.074307110 0.325841700 0.157384990
0.825091500 0.575898620 0.157817150
0.576014800 0.076934260 0.158417060
0.575566890 0.826410920 0.158307280
0.325204860 0.076675700 0.158129140
0.825189910 0.826994530 0.158457390
0.575446210 0.576183020 0.158575560
0.576367690 0.326618270 0.158503920
0.324766330 0.576293310 0.159596390
0.825189450 0.326060110 0.158588640
0.325540050 0.826757530 0.158732930
0.075234710 0.075857960 0.158357910
0.076732510 0.824096730 0.160363530
0.826169070 0.076237210 0.158550660
0.411618930 0.405358140 0.237441060
0.409694500 0.157419700 0.237364430
0.159109930 0.404856280 0.235638710
0.659688530 0.158339210 0.238041310
0.159717730 0.656340400 0.239469650
0.907585270 0.909942090 0.237840710
0.906483240 0.658662060 0.236247500
0.658495870 0.909099040 0.237497520
0.158852240 0.157863080 0.237255810
0.908299890 0.408415430 0.237331710
0.908955720 0.158846880 0.237931490
0.659267180 0.408512720 0.238702940
0.409078240 0.908504450 0.237563450
0.410626730 0.658269130 0.238004460
0.159516870 0.909370500 0.238133850
0.658504910 0.658792000 0.237617450
0.622612450 0.329940970 0.318063110
0.454153080 0.589519110 0.311748070
0.235623590 0.538588690 0.326988280
0.131374130 0.701094190 0.331482720
0.452274910 0.597129040 0.346792980
0.146796080 0.619198830 0.314246130
0.623767580 0.340193150 0.352440440
0.369281600 0.427543390 0.356424620
0.477218570 0.458061640 0.373328450
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)
0.030065517 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716668 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716668 0.034716668 0.034420548
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 = 0.985184 1.861727 13.205632 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
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 0.01735834 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)
0.65841043 0.66143500 0.00133034
0.40851047 0.91164530 0.00129480
0.40848579 0.66169848 0.00206355
0.15860115 0.91147599 0.00209375
0.90827863 0.41141595 0.00108452
0.90854947 0.16147083 0.00139223
0.65862510 0.41153392 0.00155136
0.15845670 0.16150030 0.00093020
0.90861816 0.91153749 0.00213714
0.90837478 0.66170739 0.00152988
0.65834920 0.91157251 0.00155434
0.15858252 0.66173120 0.00210106
0.65866332 0.16149547 0.00150456
0.40875624 0.41159932 0.00186516
0.40860808 0.16140781 0.00145643
0.15855587 0.41148892 0.00129256
0.74192447 0.74419692 0.08042327
0.74189675 0.49385473 0.08050615
0.49174060 0.74470863 0.08062778
0.99188532 0.49408567 0.08000510
0.49197408 0.99423032 0.08057735
0.24194737 0.24407189 0.08008904
0.24224000 0.99423764 0.08042671
0.99195041 0.24344291 0.08014178
0.49148514 0.49453687 0.08107310
0.24180205 0.74379230 0.08165771
0.24195740 0.49405009 0.08081121
0.99242210 0.74379903 0.08124613
0.74232351 0.24369476 0.08061240
0.74196924 0.99391042 0.08076296
0.49213655 0.24402942 0.08058339
0.99277968 0.99274884 0.08124727
0.32630475 0.32564610 0.15804919
0.07558003 0.57584701 0.15837956
0.07430711 0.32584170 0.15738499
0.82509150 0.57589862 0.15781715
0.57601480 0.07693426 0.15841706
0.57556689 0.82641092 0.15830728
0.32520486 0.07667570 0.15812914
0.82518991 0.82699453 0.15845739
0.57544621 0.57618302 0.15857556
0.57636769 0.32661827 0.15850392
0.32476633 0.57629331 0.15959639
0.82518945 0.32606011 0.15858864
0.32554005 0.82675753 0.15873293
0.07523471 0.07585796 0.15835791
0.07673251 0.82409673 0.16036353
0.82616907 0.07623721 0.15855066
0.41161893 0.40535814 0.23744106
0.40969450 0.15741970 0.23736443
0.15910993 0.40485628 0.23563871
0.65968853 0.15833921 0.23804131
0.15971773 0.65634040 0.23946965
0.90758527 0.90994209 0.23784071
0.90648324 0.65866206 0.23624750
0.65849587 0.90909904 0.23749752
0.15885224 0.15786308 0.23725581
0.90829989 0.40841543 0.23733171
0.90895572 0.15884688 0.23793149
0.65926718 0.40851272 0.23870294
0.40907824 0.90850445 0.23756345
0.41062673 0.65826913 0.23800446
0.15951687 0.90937050 0.23813385
0.65850491 0.65879200 0.23761745
0.62261245 0.32994097 0.31806311
0.45415308 0.58951911 0.31174807
0.23562359 0.53858869 0.32698828
0.13137413 0.70109419 0.33148272
0.45227491 0.59712904 0.34679298
0.14679608 0.61919883 0.31424613
0.62376758 0.34019315 0.35244044
0.36928160 0.42754339 0.35642462
0.47721857 0.45806164 0.37332845
position of ions in cartesian coordinates (Angst):
10.96636046 6.35079193 0.03864959
9.58277295 8.75319512 0.03761706
8.19693197 6.35332174 0.05995111
6.81111516 8.75156949 0.06082849
12.35065604 3.95022503 0.03150792
10.96810088 1.55036798 0.04044764
9.58342669 3.95135773 0.04507075
2.65206194 1.55065094 0.02702455
15.12681844 8.75215998 0.06208907
13.73919978 6.35340729 0.04444671
12.35230605 8.75249623 0.04515733
5.42646119 6.35363591 0.06104086
8.19777512 1.55060456 0.04371110
6.81351857 3.95198567 0.05418740
5.42495216 1.54976289 0.04231281
4.03896050 3.95092566 0.03755199
12.35105859 7.14543348 2.33649008
10.96299219 4.74176394 2.33889794
9.58013209 7.15034668 2.34243159
13.73587026 4.74398132 2.32434123
10.96593133 9.54613816 2.34096647
4.03544588 2.34346503 2.32677989
8.19719554 9.54620844 2.33659002
12.34716664 2.33742585 2.32831211
8.19048553 4.74831354 2.35536921
6.80400916 7.14154851 2.37235354
5.42129840 4.74363970 2.34776067
15.12609467 7.14161313 2.36039615
9.58097469 2.33984400 2.34198476
13.73582891 9.54306663 2.34635889
6.80903246 2.34305725 2.34114195
16.51009960 9.53191368 2.36042927
5.42291002 3.12670274 4.59171038
4.03012643 5.52901577 4.60130843
2.63012210 3.12858080 4.57241377
12.34017001 5.52951130 4.58496906
6.81269866 0.73868706 4.60239790
10.96241809 7.93481416 4.59920852
4.03056103 0.73620449 4.59403313
13.73319835 7.94041771 4.60356958
9.57395461 5.53224198 4.60700270
8.20072160 3.13603706 4.60492139
6.79530365 5.53330093 4.63666028
10.95628903 3.13067787 4.60738271
8.19231734 7.93814215 4.61157468
1.25463429 0.72835293 4.60067945
5.41906343 7.91259438 4.65894755
9.58226956 0.73199431 4.60627930
6.81065927 3.89206075 6.89823580
5.41488930 1.51147091 6.89600952
4.00833561 3.88724213 6.84587319
8.19164496 1.52029962 6.91567451
5.40916353 6.30187595 6.95717124
15.10652287 8.73684169 6.90984660
13.70134684 6.32416745 6.86356000
12.34022061 8.72874711 6.89987610
2.63628451 1.51572804 6.89285384
12.33425852 3.92141543 6.89505892
10.95805920 1.52517403 6.91248398
9.57379749 3.92234957 6.93489646
9.57165662 8.72303814 6.90179153
8.20165793 6.32039472 6.91460393
6.80959598 8.73135355 6.91836302
10.95275662 6.32541507 6.90336036
8.73185177 3.16794008 9.24050092
8.30311794 5.66028893 9.05703377
5.59797353 5.17127867 9.49979865
5.34301125 6.73158107 9.63037297
8.32448012 5.73335594 10.07517297
5.06001012 5.94525983 9.12960844
8.80149101 3.26637676 10.23924532
6.46425238 4.10507323 10.35499536
7.83011495 4.39809530 10.84609241
--------------------------------------------------------------------------------------------------------
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 4545 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4231316E+04 (-0.2539301E+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 234,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14241.969968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009631 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201375
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406692.48218214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18339591
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00194115
eigenvalues EBANDS = 2476.89470377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.31643687 eV
energy without entropy = 4231.31837803 energy(sigma->0) = 4231.31708392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4335952E+04 (-0.3931701E+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 234,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14241.969968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009631 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201375
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406692.48218214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18339591
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00175477
eigenvalues EBANDS = -1859.05755521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.63563573 eV
energy without entropy = -104.63388096 energy(sigma->0) = -104.63505081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3223005E+03 (-0.3017541E+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 234,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14241.969968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009631 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201375
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406692.48218214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18339591
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00776434
eigenvalues EBANDS = -2181.36757633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.93613774 eV
energy without entropy = -426.94390208 energy(sigma->0) = -426.93872585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8462225E+01 (-0.8358129E+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 234,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14241.969968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009631 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201375
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406692.48218214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18339591
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01121597
eigenvalues EBANDS = -2189.83325285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.39836263 eV
energy without entropy = -435.40957859 energy(sigma->0) = -435.40210128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.3004731E+00 (-0.2993515E+00)
number of electron 674.0000010 magnetization 69.7819278
augmentation part 188.6872325 magnetization 54.6351346
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14241.969968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99386E+01 rms(broyden)= 0.99382E+01
rms(prec ) = 0.10005E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201375
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406692.48218214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18339591
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01151662
eigenvalues EBANDS = -2190.13402660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.69883573 eV
energy without entropy = -435.71035235 energy(sigma->0) = -435.70267460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.5697236E+02 (-0.1144175E+02)
number of electron 674.0000011 magnetization 66.3956178
augmentation part 198.5302490 magnetization 48.0754439
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.053052 electrons x Angstroem
Tr[quadrupol] -14233.019229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 0.110497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67332E+01 rms(broyden)= 0.67330E+01
rms(prec ) = 0.69145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76279762
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -405965.87130351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.73699473
PAW double counting = 52078.31082864 -50369.48377927
entropy T*S EENTRO = 0.00320170
eigenvalues EBANDS = -2777.39373769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.72647474 eV
energy without entropy = -378.72967644 energy(sigma->0) = -378.72754197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9887
total energy-change (2. order) :-0.1156888E+03 (-0.1568316E+02)
number of electron 674.0000010 magnetization 63.2732791
augmentation part 194.6042738 magnetization 52.7825050
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.524485 electrons x Angstroem
Tr[quadrupol] -14257.334702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008048 eV
added-field ion interaction -10.481601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89364E+01 rms(broyden)= 0.89362E+01
rms(prec ) = 0.99431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
1.4239 0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.16273424
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406789.96254006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.83035294
PAW double counting = 57313.18541394 -55650.93962457
entropy T*S EENTRO = -0.00390514
eigenvalues EBANDS = -1997.89621655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.41526218 eV
energy without entropy = -494.41135704 energy(sigma->0) = -494.41396047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9791
total energy-change (2. order) : 0.1111612E+03 (-0.5740296E+01)
number of electron 674.0000010 magnetization 61.2323786
augmentation part 201.5784330 magnetization 46.3575556
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.228389 electrons x Angstroem
Tr[quadrupol] -14244.594814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001526 eV
added-field ion interaction 4.564262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31476E+01 rms(broyden)= 0.31473E+01
rms(prec ) = 0.36980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
1.9122 0.6245 0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.21511908
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406187.47286757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.15226580
PAW double counting = 60515.70736481 -58888.14584976
entropy T*S EENTRO = 0.01049158
eigenvalues EBANDS = -2474.92907379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25402681 eV
energy without entropy = -383.26451839 energy(sigma->0) = -383.25752400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) :-0.1345552E+03 (-0.4754769E+01)
number of electron 674.0000011 magnetization 59.4651887
augmentation part 196.7476764 magnetization 46.8856169
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.341753 electrons x Angstroem
Tr[quadrupol] -14239.542562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.326702 eV
added-field ion interaction -36.871875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89074E+01 rms(broyden)= 0.89072E+01
rms(prec ) = 0.12330E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8336
2.1533 0.7307 0.3160 0.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.45380555
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406134.81578307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.99237982
PAW double counting = 61368.74100539 -59744.84432230
entropy T*S EENTRO = -0.01222355
eigenvalues EBANDS = -2615.53262468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -517.80923981 eV
energy without entropy = -517.79701625 energy(sigma->0) = -517.80516529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) : 0.1332356E+03 (-0.3023614E+01)
number of electron 674.0000010 magnetization 58.1860312
augmentation part 201.4042604 magnetization 40.5504151
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.595396 electrons x Angstroem
Tr[quadrupol] -14246.143424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010371 eV
added-field ion interaction 11.898723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33370E+01 rms(broyden)= 0.33366E+01
rms(prec ) = 0.37620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
2.2129 0.7618 0.3867 0.2845 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.54073506
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406247.06062031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.29333098
PAW double counting = 62122.50110107 -60505.46905891
entropy T*S EENTRO = 0.00819252
eigenvalues EBANDS = -2416.59583836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.57363491 eV
energy without entropy = -384.58182743 energy(sigma->0) = -384.57636575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9789
total energy-change (2. order) : 0.8970288E+01 (-0.6293051E+00)
number of electron 674.0000011 magnetization 57.3597893
augmentation part 201.2657944 magnetization 40.5232686
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.108136 electrons x Angstroem
Tr[quadrupol] -14245.518419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -2.483687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16694E+01 rms(broyden)= 0.16693E+01
rms(prec ) = 0.18624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
2.0052 0.7434 0.7434 0.3197 0.3197 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16835405
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406256.72787898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.34334411
PAW double counting = 62340.67997172 -60724.57445511
entropy T*S EENTRO = 0.00388558
eigenvalues EBANDS = -2380.70509113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.60334673 eV
energy without entropy = -375.60723231 energy(sigma->0) = -375.60464192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) :-0.4557588E+01 (-0.4853008E+00)
number of electron 674.0000011 magnetization 56.0261769
augmentation part 200.9400399 magnetization 39.6533647
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.222289 electrons x Angstroem
Tr[quadrupol] -14244.470207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001446 eV
added-field ion interaction -4.442343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13543E+01 rms(broyden)= 0.13543E+01
rms(prec ) = 0.14452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
2.0033 0.7863 0.7863 0.5401 0.3145 0.3145 0.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.20859463
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406245.37375580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28741355
PAW double counting = 61874.46119284 -60251.78762398
entropy T*S EENTRO = -0.00629504
eigenvalues EBANDS = -2398.15898441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.16093517 eV
energy without entropy = -380.15464013 energy(sigma->0) = -380.15883682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) :-0.2684701E+01 (-0.1570210E+00)
number of electron 674.0000011 magnetization 53.9985024
augmentation part 200.7632323 magnetization 38.2852268
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.127671 electrons x Angstroem
Tr[quadrupol] -14245.299765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000477 eV
added-field ion interaction -1.789609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13217E+01 rms(broyden)= 0.13217E+01
rms(prec ) = 0.13999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
2.1034 1.0382 0.6713 0.6713 0.3429 0.3429 0.1060 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86229764
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406272.41648203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.19186490
PAW double counting = 61910.16570009 -60287.16496945
entropy T*S EENTRO = -0.00715911
eigenvalues EBANDS = -2374.68541135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84563628 eV
energy without entropy = -382.83847717 energy(sigma->0) = -382.84324991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10044
total energy-change (2. order) :-0.5412386E+00 (-0.5184653E-01)
number of electron 674.0000011 magnetization 51.8261835
augmentation part 200.5722762 magnetization 35.8379954
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.110817 electrons x Angstroem
Tr[quadrupol] -14246.683919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000359 eV
added-field ion interaction -0.561448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94407E+00 rms(broyden)= 0.94405E+00
rms(prec ) = 0.97365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
2.1630 1.0988 0.7199 0.7199 0.5666 0.1060 0.3164 0.3164 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09057577
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406317.82340637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.24316900
PAW double counting = 62103.11752075 -60481.85607543
entropy T*S EENTRO = -0.00968165
eigenvalues EBANDS = -2328.35750000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38687490 eV
energy without entropy = -383.37719325 energy(sigma->0) = -383.38364768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) :-0.2919712E+01 (-0.5466659E-01)
number of electron 674.0000010 magnetization 48.1313821
augmentation part 200.4914646 magnetization 32.4397822
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.118243 electrons x Angstroem
Tr[quadrupol] -14247.708828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000409 eV
added-field ion interaction 0.459305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87508E+00 rms(broyden)= 0.87507E+00
rms(prec ) = 0.90742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6992
2.1672 1.1134 1.1134 0.6528 0.6528 0.1060 0.3208 0.3208 0.3285 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11127904
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406349.81442930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12827380
PAW double counting = 62146.58198124 -60526.08834166
entropy T*S EENTRO = -0.00553003
eigenvalues EBANDS = -2297.42834325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.30658713 eV
energy without entropy = -386.30105710 energy(sigma->0) = -386.30474379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.4811548E+01 (-0.1214026E+00)
number of electron 674.0000010 magnetization 43.5556196
augmentation part 200.3733710 magnetization 28.7203536
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.137226 electrons x Angstroem
Tr[quadrupol] -14248.838954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction 0.942474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78518E+00 rms(broyden)= 0.78516E+00
rms(prec ) = 0.83563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7621
2.0747 2.0747 1.1700 0.5945 0.5945 0.6403 0.1060 0.3246 0.3246 0.2667
0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59430641
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406386.68191183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.32739499
PAW double counting = 62037.95177544 -60417.03978681
entropy T*S EENTRO = -0.00581576
eigenvalues EBANDS = -2263.47262108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11813560 eV
energy without entropy = -391.11231984 energy(sigma->0) = -391.11619701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12033
total energy-change (2. order) :-0.5609797E+01 (-0.2058810E+00)
number of electron 674.0000010 magnetization 37.2267113
augmentation part 200.2100298 magnetization 23.5345084
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.203468 electrons x Angstroem
Tr[quadrupol] -14249.364188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001211 eV
added-field ion interaction -7.101589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65258E+00 rms(broyden)= 0.65256E+00
rms(prec ) = 0.69387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8637
2.8872 2.7250 1.1090 0.7821 0.6388 0.6388 0.1060 0.3255 0.3255 0.3613
0.2553 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54958292
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406416.58775040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.02701736
PAW double counting = 61799.05871701 -60176.27550551
entropy T*S EENTRO = -0.01376791
eigenvalues EBANDS = -2229.69474903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.72793252 eV
energy without entropy = -396.71416461 energy(sigma->0) = -396.72334322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12634
total energy-change (2. order) :-0.6261372E+01 (-0.3519797E+00)
number of electron 674.0000010 magnetization 35.0238655
augmentation part 200.0953926 magnetization 23.7494443
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.242291 electrons x Angstroem
Tr[quadrupol] -14250.102766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001717 eV
added-field ion interaction -11.348243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70896E+00 rms(broyden)= 0.70895E+00
rms(prec ) = 0.73372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
3.7433 2.4728 1.0157 0.9274 0.6224 0.6224 0.1060 0.3909 0.3443 0.3443
0.2943 0.2537 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.30242292
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406438.04944923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.43495564
PAW double counting = 61529.18660072 -59904.12485488
entropy T*S EENTRO = -0.01912296
eigenvalues EBANDS = -2208.92837940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.98930416 eV
energy without entropy = -402.97018120 energy(sigma->0) = -402.98292984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.1438326E+01 (-0.5364514E-01)
number of electron 674.0000010 magnetization 32.0230666
augmentation part 200.0709699 magnetization 21.6600616
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.260986 electrons x Angstroem
Tr[quadrupol] -14250.158927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001993 eV
added-field ion interaction -13.781228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67403E+00 rms(broyden)= 0.67402E+00
rms(prec ) = 0.69943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8830
4.3270 2.4153 1.0099 1.0099 0.6100 0.6100 0.4742 0.4742 0.1060 0.3127
0.3127 0.2710 0.2204 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.86916254
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406438.41168166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.62021507
PAW double counting = 61497.18728233 -59871.92143561
entropy T*S EENTRO = -0.01429004
eigenvalues EBANDS = -2206.96540587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.42763021 eV
energy without entropy = -404.41334017 energy(sigma->0) = -404.42286686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) :-0.2466713E+01 (-0.8122676E-01)
number of electron 674.0000010 magnetization 25.3430227
augmentation part 200.0365057 magnetization 15.9153285
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.268895 electrons x Angstroem
Tr[quadrupol] -14250.269803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002115 eV
added-field ion interaction -13.396585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61929E+00 rms(broyden)= 0.61928E+00
rms(prec ) = 0.65180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
6.5207 2.2584 1.1419 1.1419 0.8555 0.6737 0.6737 0.5791 0.3498 0.3221
0.3221 0.1060 0.2565 0.2083 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.25368292
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406433.46776670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.77825140
PAW double counting = 61483.14261569 -59857.88585029
entropy T*S EENTRO = -0.00405656
eigenvalues EBANDS = -2212.91974320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.89434370 eV
energy without entropy = -406.89028714 energy(sigma->0) = -406.89299151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13304
total energy-change (2. order) :-0.3738944E+01 (-0.2391835E+00)
number of electron 674.0000010 magnetization 21.4652092
augmentation part 200.0204373 magnetization 14.5250482
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.271444 electrons x Angstroem
Tr[quadrupol] -14250.314190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002156 eV
added-field ion interaction -13.523569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57004E+00 rms(broyden)= 0.57003E+00
rms(prec ) = 0.59021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
8.5118 2.1736 1.3843 1.3843 0.8949 0.6781 0.6781 0.5869 0.1060 0.3905
0.3227 0.3227 0.2817 0.2610 0.2082 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.12665818
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406413.59235098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69878424
PAW double counting = 61485.04512263 -59860.20252445
entropy T*S EENTRO = -0.02622668
eigenvalues EBANDS = -2232.89127413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.63328816 eV
energy without entropy = -410.60706148 energy(sigma->0) = -410.62454593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11627
total energy-change (2. order) :-0.1936144E+01 (-0.6379504E-01)
number of electron 674.0000010 magnetization 19.7485047
augmentation part 200.0077557 magnetization 14.8056043
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.231050 electrons x Angstroem
Tr[quadrupol] -14250.278672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001562 eV
added-field ion interaction -9.443004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57471E+00 rms(broyden)= 0.57470E+00
rms(prec ) = 0.58199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
9.0933 2.1784 1.4446 1.4446 0.8595 0.6859 0.6859 0.5972 0.3948 0.3230
0.3230 0.1060 0.2602 0.2602 0.2073 0.2073 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.20781773
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406392.35796827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79848275
PAW double counting = 61491.29069647 -59866.82697916
entropy T*S EENTRO = -0.02864557
eigenvalues EBANDS = -2257.86135957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56943258 eV
energy without entropy = -412.54078701 energy(sigma->0) = -412.55988406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) :-0.1112188E+01 (-0.1117781E-01)
number of electron 674.0000010 magnetization 18.9604987
augmentation part 200.0184725 magnetization 14.8395046
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.223964 electrons x Angstroem
Tr[quadrupol] -14250.110604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001467 eV
added-field ion interaction -8.485170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56533E+00 rms(broyden)= 0.56533E+00
rms(prec ) = 0.57086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0719
9.1159 2.1802 1.4455 1.4455 0.8586 0.6863 0.6863 0.5977 0.3938 0.3228
0.3228 0.1060 0.2590 0.2590 0.2053 0.2053 0.1737 0.0302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.16574572
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406380.41407840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64289354
PAW double counting = 61475.43308291 -59851.01710020
entropy T*S EENTRO = -0.02260445
eigenvalues EBANDS = -2270.67808308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68162093 eV
energy without entropy = -413.65901647 energy(sigma->0) = -413.67408611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.4149450E+00 (-0.3321208E-02)
number of electron 674.0000010 magnetization 17.6127154
augmentation part 200.0247331 magnetization 13.8459478
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.221530 electrons x Angstroem
Tr[quadrupol] -14250.020084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001436 eV
added-field ion interaction -7.731999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56325E+00 rms(broyden)= 0.56325E+00
rms(prec ) = 0.56950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
9.3578 2.1892 1.4444 1.4444 0.8736 0.6876 0.6876 0.5994 0.3580 0.3580
0.1060 0.3927 0.3226 0.3226 0.2682 0.2682 0.2081 0.1968 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91894812
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406375.30023998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22160477
PAW double counting = 61460.63626766 -59836.16646861
entropy T*S EENTRO = -0.01965172
eigenvalues EBANDS = -2276.59554923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09656593 eV
energy without entropy = -414.07691422 energy(sigma->0) = -414.09001536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10867
total energy-change (2. order) :-0.2546617E+00 (-0.3614699E-02)
number of electron 674.0000010 magnetization 14.3934934
augmentation part 200.0222621 magnetization 11.2134859
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.220810 electrons x Angstroem
Tr[quadrupol] -14249.891376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001426 eV
added-field ion interaction -7.706878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56729E+00 rms(broyden)= 0.56729E+00
rms(prec ) = 0.57475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
10.3480 2.1959 1.4070 1.4070 0.9132 0.9132 0.9277 0.6802 0.6802 0.6078
0.4152 0.1060 0.3246 0.3246 0.2900 0.2900 0.2514 0.2083 0.1930 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.94407886
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406368.62830866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94941333
PAW double counting = 61444.51392304 -59820.01076797
entropy T*S EENTRO = -0.01291538
eigenvalues EBANDS = -2283.31517390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35122765 eV
energy without entropy = -414.33831226 energy(sigma->0) = -414.34692252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12287
total energy-change (2. order) :-0.4348986E+00 (-0.1187322E-01)
number of electron 674.0000010 magnetization 10.2405992
augmentation part 200.0242670 magnetization 8.1424471
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.205873 electrons x Angstroem
Tr[quadrupol] -14249.626954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001240 eV
added-field ion interaction -7.185506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52357E+00 rms(broyden)= 0.52357E+00
rms(prec ) = 0.52928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
12.1660 2.1706 1.6325 1.6325 1.2352 1.2352 0.8621 0.6800 0.6800 0.6148
0.4969 0.1060 0.3227 0.3227 0.3439 0.3439 0.2532 0.2532 0.2083 0.1936
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.46563732
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406354.41653117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45632715
PAW double counting = 61422.32055937 -59797.85787139
entropy T*S EENTRO = 0.00602864
eigenvalues EBANDS = -2297.96879922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78612627 eV
energy without entropy = -414.79215491 energy(sigma->0) = -414.78813581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12246
total energy-change (2. order) :-0.4247366E+00 (-0.1078902E-01)
number of electron 674.0000010 magnetization 7.5487155
augmentation part 200.0351814 magnetization 6.0361307
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.166982 electrons x Angstroem
Tr[quadrupol] -14249.113781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000816 eV
added-field ion interaction -4.831703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40240E+00 rms(broyden)= 0.40239E+00
rms(prec ) = 0.41289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
14.1009 2.1023 1.8340 1.8340 1.2862 1.2862 0.7036 0.7036 0.7153 0.6238
0.6238 0.4575 0.1060 0.3226 0.3226 0.3592 0.2857 0.2587 0.2387 0.2083
0.1934 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.81986414
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406331.42923674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90567468
PAW double counting = 61416.51220925 -59792.26086965
entropy T*S EENTRO = 0.01240407
eigenvalues EBANDS = -2322.97943168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21086288 eV
energy without entropy = -415.22326695 energy(sigma->0) = -415.21499757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11756
total energy-change (2. order) :-0.2191334E+00 (-0.5609414E-02)
number of electron 674.0000010 magnetization 6.3962703
augmentation part 200.0582636 magnetization 5.3063277
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.139428 electrons x Angstroem
Tr[quadrupol] -14248.551344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000569 eV
added-field ion interaction -2.786410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35734E+00 rms(broyden)= 0.35734E+00
rms(prec ) = 0.37428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
15.9150 1.9914 1.8381 1.8381 1.4699 1.4699 0.8317 0.8317 0.7122 0.6567
0.6567 0.5090 0.3670 0.3230 0.3230 0.1060 0.3017 0.2623 0.2512 0.2083
0.1939 0.1848 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.86540459
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406306.25739102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47610475
PAW double counting = 61451.14926963 -59827.39748856
entropy T*S EENTRO = 0.00840261
eigenvalues EBANDS = -2349.48282130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42999626 eV
energy without entropy = -415.43839887 energy(sigma->0) = -415.43279713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11105
total energy-change (2. order) :-0.5041587E+00 (-0.4191673E-02)
number of electron 674.0000010 magnetization 5.9681466
augmentation part 200.1008266 magnetization 4.9845063
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.135185 electrons x Angstroem
Tr[quadrupol] -14247.681245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction -3.104959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24891E+00 rms(broyden)= 0.24891E+00
rms(prec ) = 0.26944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
18.6099 2.0645 2.0645 1.8375 1.6782 1.6782 0.9381 0.9381 0.6602 0.6602
0.6907 0.5616 0.4709 0.1060 0.3667 0.3232 0.3232 0.3119 0.2569 0.2485
0.2082 0.1935 0.1666 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.54688925
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406276.00938713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71813793
PAW double counting = 61522.55269670 -59899.58481994
entropy T*S EENTRO = 0.00694171
eigenvalues EBANDS = -2378.37313654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93415499 eV
energy without entropy = -415.94109670 energy(sigma->0) = -415.93646889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10801
total energy-change (2. order) :-0.6008651E+00 (-0.4003653E-02)
number of electron 674.0000010 magnetization 4.8994942
augmentation part 200.1574364 magnetization 3.9172193
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.113872 electrons x Angstroem
Tr[quadrupol] -14246.961259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -1.256424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20384E+00 rms(broyden)= 0.20384E+00
rms(prec ) = 0.21790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
20.5821 2.1861 2.1861 1.9327 1.9327 1.5432 0.9854 0.9854 0.6698 0.6698
0.6376 0.6376 0.5541 0.1060 0.3883 0.3231 0.3231 0.3256 0.2961 0.2581
0.2468 0.2082 0.1935 0.1666 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.39557997
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406245.67223663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88625959
PAW double counting = 61585.15745473 -59962.91751921
entropy T*S EENTRO = 0.00732907
eigenvalues EBANDS = -2409.60041071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53502013 eV
energy without entropy = -416.54234920 energy(sigma->0) = -416.53746316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.2938167E+00 (-0.2265041E-02)
number of electron 674.0000010 magnetization 3.7740543
augmentation part 200.1964958 magnetization 2.9797365
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.056705 electrons x Angstroem
Tr[quadrupol] -14246.156320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -2.825101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15053E+00 rms(broyden)= 0.15052E+00
rms(prec ) = 0.15875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
21.6482 2.1577 2.1577 2.0938 2.0938 1.4697 1.0025 1.0025 0.6837 0.6837
0.6790 0.6790 0.5673 0.4438 0.1060 0.3232 0.3232 0.3544 0.3097 0.2661
0.2554 0.2476 0.2082 0.1934 0.1666 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82718819
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406220.88895536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39370922
PAW double counting = 61615.25606679 -59993.48712599
entropy T*S EENTRO = 0.00580769
eigenvalues EBANDS = -2432.14405040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82883682 eV
energy without entropy = -416.83464451 energy(sigma->0) = -416.83077271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.1993846E+00 (-0.1531676E-02)
number of electron 674.0000010 magnetization 2.9287900
augmentation part 200.2255067 magnetization 2.3668452
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.017815 electrons x Angstroem
Tr[quadrupol] -14245.666242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.153336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10868E+00 rms(broyden)= 0.10868E+00
rms(prec ) = 0.11578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
22.3381 2.3951 2.3951 1.9477 1.9477 1.4439 1.0049 1.0049 0.7729 0.7729
0.6775 0.6775 0.5694 0.4986 0.1060 0.3757 0.3233 0.3233 0.3194 0.2967
0.2568 0.2495 0.1935 0.2084 0.2112 0.1666 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49903827
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406201.75272422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04524732
PAW double counting = 61634.54826497 -60013.13992301
entropy T*S EENTRO = 0.00332444
eigenvalues EBANDS = -2452.43997218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02822138 eV
energy without entropy = -417.03154581 energy(sigma->0) = -417.02932952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10399
total energy-change (2. order) :-0.1288549E+00 (-0.8877801E-03)
number of electron 674.0000010 magnetization 2.2025394
augmentation part 200.2434039 magnetization 1.8188493
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.005016 electrons x Angstroem
Tr[quadrupol] -14245.283018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.354693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86904E-01 rms(broyden)= 0.86901E-01
rms(prec ) = 0.90642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
22.6272 2.4497 2.4497 1.8965 1.8965 1.4735 1.0640 1.0640 0.8139 0.8139
0.6714 0.6714 0.5838 0.5091 0.4293 0.1060 0.3233 0.3233 0.3487 0.3084
0.2726 0.2571 0.2464 0.2083 0.1935 0.1666 0.1720 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29768963
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406188.78909638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82146923
PAW double counting = 61645.92772890 -60024.73752896
entropy T*S EENTRO = 0.00121260
eigenvalues EBANDS = -2465.88707428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15707623 eV
energy without entropy = -417.15828883 energy(sigma->0) = -417.15748043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.8911298E-01 (-0.5931680E-03)
number of electron 674.0000010 magnetization 1.6163283
augmentation part 200.2509453 magnetization 1.3878541
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.009187 electrons x Angstroem
Tr[quadrupol] -14244.873364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.649590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76574E-01 rms(broyden)= 0.76572E-01
rms(prec ) = 0.84714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
22.9343 2.5811 2.5811 1.6854 1.5651 1.5651 1.2816 1.2816 0.7904 0.7904
0.6715 0.6715 0.6656 0.6011 0.6011 0.1060 0.4026 0.3231 0.3231 0.3491
0.3090 0.2670 0.2566 0.2481 0.2082 0.1935 0.1666 0.1728 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00279061
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406176.46692903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67894039
PAW double counting = 61645.07210787 -60023.91761917
entropy T*S EENTRO = -0.00022204
eigenvalues EBANDS = -2477.82378087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24618922 eV
energy without entropy = -417.24596717 energy(sigma->0) = -417.24611520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) :-0.8334316E-01 (-0.7350824E-03)
number of electron 674.0000010 magnetization 0.6560727
augmentation part 200.2436733 magnetization 0.5470355
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.007537 electrons x Angstroem
Tr[quadrupol] -14244.519482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.532933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56280E-01 rms(broyden)= 0.56278E-01
rms(prec ) = 0.58131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
23.6149 2.7698 2.7698 1.6388 1.6388 1.5212 1.5212 1.0269 1.0269 0.8523
0.8523 0.6748 0.6748 0.5932 0.5186 0.5186 0.1060 0.3684 0.3230 0.3230
0.3310 0.3057 0.2618 0.2538 0.2474 0.2082 0.1935 0.1727 0.1666 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11944850
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406166.29560495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60307572
PAW double counting = 61627.67573621 -60006.28159408
entropy T*S EENTRO = -0.00030278
eigenvalues EBANDS = -2488.35881403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32953237 eV
energy without entropy = -417.32922959 energy(sigma->0) = -417.32943144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11529
total energy-change (2. order) :-0.1064071E+00 (-0.1101724E-02)
number of electron 674.0000010 magnetization -0.1850472
augmentation part 200.2412212 magnetization -0.1019508
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.008868 electrons x Angstroem
Tr[quadrupol] -14244.024200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.574082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59123E-01 rms(broyden)= 0.59122E-01
rms(prec ) = 0.63260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
24.1332 2.9220 2.9220 1.8293 1.8293 1.6381 1.6381 1.0544 1.0544 0.8524
0.8524 0.6744 0.6744 0.6271 0.5553 0.5553 0.1060 0.4029 0.3231 0.3231
0.3494 0.3080 0.2866 0.2564 0.2492 0.2492 0.2082 0.1935 0.1726 0.1666
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07829861
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406150.69740605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46228238
PAW double counting = 61621.76764965 -60000.27975407
entropy T*S EENTRO = -0.00041172
eigenvalues EBANDS = -2503.97512129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43593945 eV
energy without entropy = -417.43552773 energy(sigma->0) = -417.43580221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11678
total energy-change (2. order) :-0.8204063E-01 (-0.1180869E-02)
number of electron 674.0000010 magnetization -0.4377100
augmentation part 200.2412719 magnetization -0.1995082
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.019095 electrons x Angstroem
Tr[quadrupol] -14243.546568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.122268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69828E-01 rms(broyden)= 0.69827E-01
rms(prec ) = 0.73591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
24.3057 3.7321 2.3017 2.3017 1.7792 1.6457 1.6457 1.1386 1.1386 0.8677
0.8677 0.6725 0.6725 0.6227 0.5768 0.5768 0.4344 0.1060 0.3230 0.3230
0.3537 0.3278 0.3090 0.2597 0.2573 0.2483 0.2082 0.1935 0.2156 0.1726
0.1666 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53010454
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406136.16439247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34316566
PAW double counting = 61621.76026080 -60000.24156574
entropy T*S EENTRO = 0.00005047
eigenvalues EBANDS = -2517.95412638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51798008 eV
energy without entropy = -417.51803056 energy(sigma->0) = -417.51799691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11204
total energy-change (2. order) :-0.5695048E-01 (-0.5870424E-03)
number of electron 674.0000010 magnetization -0.3468613
augmentation part 200.2405701 magnetization -0.0765585
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.028234 electrons x Angstroem
Tr[quadrupol] -14243.305270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.575141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60176E-01 rms(broyden)= 0.60175E-01
rms(prec ) = 0.62461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
24.2871 4.5133 2.4723 2.4723 1.5926 1.5926 1.6124 1.2673 1.2673 0.8945
0.8945 0.6729 0.6729 0.5936 0.5936 0.5593 0.5593 0.1060 0.3880 0.3231
0.3231 0.3555 0.3103 0.2875 0.2586 0.2492 0.2492 0.2082 0.1935 0.1666
0.1684 0.1720 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.07721921
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406129.25313244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28047479
PAW double counting = 61620.40083070 -59998.83126428
entropy T*S EENTRO = 0.00045257
eigenvalues EBANDS = -2524.45803413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57493057 eV
energy without entropy = -417.57538313 energy(sigma->0) = -417.57508142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11696
total energy-change (2. order) :-0.6497698E-01 (-0.7845306E-03)
number of electron 674.0000010 magnetization -0.0707400
augmentation part 200.2373944 magnetization 0.1488260
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.042508 electrons x Angstroem
Tr[quadrupol] -14243.113100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -2.244619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40759E-01 rms(broyden)= 0.40759E-01
rms(prec ) = 0.41944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
24.1638 4.9638 2.6082 2.6082 1.5853 1.5853 1.5457 1.3404 1.3404 0.9275
0.9275 0.6751 0.6751 0.6711 0.6711 0.5328 0.5328 0.4959 0.1060 0.3230
0.3230 0.3747 0.3510 0.3084 0.2777 0.2578 0.2485 0.2475 0.2082 0.1935
0.1726 0.1688 0.1666 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40771125
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406124.44506695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23462007
PAW double counting = 61616.27275937 -59994.59584647
entropy T*S EENTRO = 0.00033531
eigenvalues EBANDS = -2528.72294317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63990754 eV
energy without entropy = -417.64024285 energy(sigma->0) = -417.64001931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11479
total energy-change (2. order) :-0.4014733E-01 (-0.5170894E-03)
number of electron 674.0000010 magnetization -0.0633058
augmentation part 200.2321678 magnetization 0.0645234
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.058860 electrons x Angstroem
Tr[quadrupol] -14243.016846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -2.932447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25357E-01 rms(broyden)= 0.25357E-01
rms(prec ) = 0.26245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5267
24.2738 5.6448 2.5904 2.5904 1.5519 1.5519 1.5292 1.5292 1.4928 0.9392
0.9392 0.7551 0.7551 0.6752 0.6752 0.5859 0.5514 0.5514 0.1060 0.4055
0.3641 0.3231 0.3231 0.3244 0.3071 0.2708 0.2577 0.2475 0.2475 0.2082
0.1935 0.1726 0.1689 0.1666 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.71983521
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406122.73312533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22260016
PAW double counting = 61612.85546143 -59991.08356492
entropy T*S EENTRO = 0.00001475
eigenvalues EBANDS = -2529.86979921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68005487 eV
energy without entropy = -417.68006962 energy(sigma->0) = -417.68005979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11359
total energy-change (2. order) :-0.6351754E-01 (-0.3799715E-03)
number of electron 674.0000010 magnetization -0.1865375
augmentation part 200.2315959 magnetization -0.0924475
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.073607 electrons x Angstroem
Tr[quadrupol] -14242.893410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction -3.447554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18407E-01 rms(broyden)= 0.18406E-01
rms(prec ) = 0.19847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
24.5456 7.2292 2.6302 2.6302 1.9020 1.9020 1.5336 1.5336 1.2381 0.9634
0.9634 0.8511 0.8511 0.6743 0.6743 0.6102 0.6102 0.5750 0.5265 0.1060
0.3866 0.3231 0.3231 0.3559 0.3080 0.3080 0.2685 0.2574 0.2489 0.2458
0.2082 0.1935 0.1726 0.1689 0.1666 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.20467050
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406119.46646740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15836133
PAW double counting = 61615.09542274 -59993.33393855
entropy T*S EENTRO = -0.00011847
eigenvalues EBANDS = -2532.61002560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74357241 eV
energy without entropy = -417.74345394 energy(sigma->0) = -417.74353292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11855
total energy-change (2. order) :-0.8697407E-01 (-0.4681749E-03)
number of electron 674.0000010 magnetization -0.1602253
augmentation part 200.2335982 magnetization -0.0684114
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.084475 electrons x Angstroem
Tr[quadrupol] -14242.760476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction -3.704514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17781E-01 rms(broyden)= 0.17780E-01
rms(prec ) = 0.19766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6062
24.5924 8.9531 2.7998 2.7998 1.8984 1.8984 1.5731 1.5731 1.0982 1.0220
1.0220 0.9686 0.7899 0.7899 0.6744 0.6744 0.6224 0.5411 0.5411 0.1060
0.4174 0.3231 0.3231 0.3699 0.3535 0.3049 0.3049 0.2667 0.2570 0.2489
0.2460 0.2082 0.1935 0.1726 0.1689 0.1666 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94766009
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406115.38017794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06141954
PAW double counting = 61618.07198802 -59996.34930899
entropy T*S EENTRO = -0.00010986
eigenvalues EBANDS = -2536.39054037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83054648 eV
energy without entropy = -417.83043662 energy(sigma->0) = -417.83050986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.9815169E-01 (-0.2727083E-03)
number of electron 674.0000010 magnetization -0.0570490
augmentation part 200.2346119 magnetization 0.0056552
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.093307 electrons x Angstroem
Tr[quadrupol] -14242.701618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction -3.813461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11851E-01 rms(broyden)= 0.11850E-01
rms(prec ) = 0.12303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
24.4174 10.6065 2.9247 2.9247 2.2450 1.5981 1.5981 1.4174 1.4174 1.0626
1.0626 1.0513 0.7989 0.7989 0.6747 0.6747 0.6015 0.5766 0.5766 0.5036
0.1060 0.3866 0.3231 0.3231 0.3601 0.3224 0.3087 0.2830 0.2652 0.2569
0.2488 0.2458 0.2082 0.1935 0.1726 0.1689 0.1666 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83866760
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406113.56714159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96538040
PAW double counting = 61620.10080046 -59998.39418490
entropy T*S EENTRO = -0.00008823
eigenvalues EBANDS = -2538.08065494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92869817 eV
energy without entropy = -417.92860994 energy(sigma->0) = -417.92866876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10899
total energy-change (2. order) :-0.3542551E-01 (-0.6861189E-04)
number of electron 674.0000010 magnetization -0.0330655
augmentation part 200.2349261 magnetization -0.0046435
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.100658 electrons x Angstroem
Tr[quadrupol] -14242.709752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction -3.813573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72536E-02 rms(broyden)= 0.72531E-02
rms(prec ) = 0.77945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6292
24.3792 11.2838 2.9979 2.9979 2.3859 1.6042 1.6042 1.4499 1.4499 1.1077
1.1077 0.9510 0.8379 0.8379 0.6744 0.6744 0.5870 0.5870 0.5458 0.5458
0.4495 0.1060 0.3867 0.3231 0.3231 0.3578 0.3135 0.3057 0.2735 0.2647
0.2566 0.2486 0.2460 0.2082 0.1935 0.1726 0.1689 0.1666 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83851334
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406113.75925513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93530386
PAW double counting = 61622.37873104 -60000.69106894
entropy T*S EENTRO = -0.00011297
eigenvalues EBANDS = -2537.87475792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96412368 eV
energy without entropy = -417.96401072 energy(sigma->0) = -417.96408603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9842
total energy-change (2. order) :-0.5428989E-02 (-0.1592165E-04)
number of electron 674.0000010 magnetization -0.0188936
augmentation part 200.2360685 magnetization 0.0000916
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.104985 electrons x Angstroem
Tr[quadrupol] -14242.725986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction -3.664264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47768E-02 rms(broyden)= 0.47763E-02
rms(prec ) = 0.57078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
24.3480 11.6758 3.0140 3.0140 2.4357 1.5999 1.5999 1.5685 1.5685 1.0645
1.0645 1.0456 0.8521 0.8521 0.6748 0.6748 0.6731 0.6731 0.6074 0.5339
0.5339 0.1060 0.3907 0.3231 0.3231 0.3612 0.3383 0.3045 0.3045 0.2082
0.2694 0.2581 0.2459 0.2486 0.2546 0.1935 0.1726 0.1689 0.1666 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98779699
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406113.92565536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92857009
PAW double counting = 61624.11487321 -60002.45401527
entropy T*S EENTRO = -0.00019016
eigenvalues EBANDS = -2537.82945521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96955267 eV
energy without entropy = -417.96936252 energy(sigma->0) = -417.96948929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8870
total energy-change (2. order) :-0.1388404E-02 (-0.8632680E-05)
number of electron 674.0000010 magnetization -0.0004296
augmentation part 200.2362823 magnetization 0.0123849
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.108304 electrons x Angstroem
Tr[quadrupol] -14242.754102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -3.456964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33997E-02 rms(broyden)= 0.33994E-02
rms(prec ) = 0.39182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6074
24.3077 11.8445 3.0090 3.0090 2.4603 1.5934 1.5934 1.6805 1.6805 1.2081
1.0717 1.0717 0.8551 0.8551 0.6747 0.6747 0.6954 0.6954 0.6733 0.5442
0.5442 0.1060 0.4042 0.3879 0.3231 0.3231 0.3578 0.3194 0.3094 0.2896
0.2082 0.1935 0.2668 0.2572 0.2511 0.2462 0.2462 0.1726 0.1689 0.1666
0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.19507627
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406114.47412175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92975604
PAW double counting = 61623.74778799 -60002.08967564
entropy T*S EENTRO = -0.00017353
eigenvalues EBANDS = -2537.48811349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97094108 eV
energy without entropy = -417.97076755 energy(sigma->0) = -417.97088323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8149
total energy-change (2. order) :-0.5757157E-03 (-0.4042063E-05)
number of electron 674.0000010 magnetization 0.0097929
augmentation part 200.2359692 magnetization 0.0159768
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.111255 electrons x Angstroem
Tr[quadrupol] -14242.803591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction -2.887257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22492E-02 rms(broyden)= 0.22489E-02
rms(prec ) = 0.24366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5966
24.2818 11.9237 3.0738 3.0738 2.4727 1.7720 1.7720 1.5877 1.5877 1.2957
1.0946 1.0946 0.8761 0.8761 0.6748 0.6748 0.7361 0.7361 0.7308 0.5561
0.5561 0.4863 0.1060 0.4045 0.3231 0.3231 0.3681 0.3563 0.3140 0.3072
0.2833 0.2082 0.1935 0.2665 0.2571 0.2490 0.2461 0.2446 0.1726 0.1689
0.1666 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76476451
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406115.18870161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93287275
PAW double counting = 61622.93230198 -60001.27123144
entropy T*S EENTRO = -0.00018928
eigenvalues EBANDS = -2537.34985673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97151679 eV
energy without entropy = -417.97132751 energy(sigma->0) = -417.97145370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7135
total energy-change (2. order) :-0.5171931E-03 (-0.1565377E-05)
number of electron 674.0000010 magnetization 0.0141096
augmentation part 200.2359231 magnetization 0.0165390
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.113263 electrons x Angstroem
Tr[quadrupol] -14242.829794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -2.601437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18702E-02 rms(broyden)= 0.18700E-02
rms(prec ) = 0.22404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
24.2743 11.9736 3.0593 3.0593 2.2089 1.9733 1.9733 1.5878 1.5878 1.3796
1.1583 1.1583 0.9040 0.9040 0.7907 0.7907 0.6748 0.6748 0.6704 0.5735
0.5735 0.4972 0.4972 0.1060 0.3911 0.3231 0.3231 0.3624 0.3391 0.3075
0.3075 0.2082 0.1935 0.2787 0.2651 0.2569 0.2494 0.2451 0.2441 0.1726
0.1689 0.1666 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.05057085
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406115.66918474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93320456
PAW double counting = 61622.96244996 -60001.30871431
entropy T*S EENTRO = -0.00021545
eigenvalues EBANDS = -2537.14866790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97203399 eV
energy without entropy = -417.97181854 energy(sigma->0) = -417.97196217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6818
total energy-change (2. order) :-0.4465879E-03 (-0.1071499E-05)
number of electron 674.0000010 magnetization 0.0093368
augmentation part 200.2357055 magnetization 0.0097230
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.117353 electrons x Angstroem
Tr[quadrupol] -14242.619613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -6.897048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31236E-02 rms(broyden)= 0.31234E-02
rms(prec ) = 0.44874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
24.2922 12.0239 2.9971 2.9971 2.5639 2.5639 1.5889 1.5889 1.5701 1.5701
1.1533 1.0940 1.0940 0.8671 0.8671 0.8747 0.6747 0.6747 0.6572 0.6572
0.5444 0.5444 0.5288 0.1060 0.3914 0.3914 0.3231 0.3231 0.3509 0.3301
0.3071 0.3071 0.2082 0.1935 0.2748 0.2651 0.2569 0.2491 0.2458 0.2427
0.1726 0.1689 0.1666 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.75493236
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406116.14276866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93427989
PAW double counting = 61622.51681072 -60000.86391569
entropy T*S EENTRO = -0.00021535
eigenvalues EBANDS = -2532.38012689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97248057 eV
energy without entropy = -417.97226523 energy(sigma->0) = -417.97240879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6775
total energy-change (2. order) :-0.5377482E-03 (-0.7961343E-06)
number of electron 674.0000010 magnetization 0.0091852
augmentation part 200.2356735 magnetization 0.0096919
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.121174 electrons x Angstroem
Tr[quadrupol] -14242.514003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction -9.290860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23988E-02 rms(broyden)= 0.23987E-02
rms(prec ) = 0.35155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
24.1546 12.0260 3.6530 2.4462 2.1076 2.1076 1.6054 1.6054 1.4636 1.2232
1.2232 0.8555 0.8555 0.6895 0.6895 0.5977 0.5977 0.5052 0.5052 0.4633
0.1042 0.4159 0.3692 0.3620 0.1654 0.1690 0.1727 0.1665 0.1932 0.2082
0.3214 0.3110 0.3049 0.2878 0.2732 0.2641 0.2555 0.2439 0.2472 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.36109406
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406116.50526228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93541292
PAW double counting = 61621.76441576 -60000.10763406
entropy T*S EENTRO = -0.00020580
eigenvalues EBANDS = -2529.62936196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97301832 eV
energy without entropy = -417.97281252 energy(sigma->0) = -417.97294972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6511
total energy-change (2. order) :-0.2368647E-03 (-0.5005278E-06)
number of electron 674.0000010 magnetization 0.0105988
augmentation part 200.2358779 magnetization 0.0106650
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.122606 electrons x Angstroem
Tr[quadrupol] -14242.461780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000440 eV
added-field ion interaction -10.498085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21473E-02 rms(broyden)= 0.21471E-02
rms(prec ) = 0.30287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
24.1558 12.0408 3.8648 2.5324 2.0796 2.0796 1.8649 1.6048 1.6048 1.2025
1.2025 0.8989 0.8989 0.6882 0.6882 0.6067 0.6067 0.5661 0.4973 0.4973
0.0948 0.4267 0.3954 0.3568 0.3459 0.1654 0.1667 0.1689 0.1727 0.1935
0.2083 0.3200 0.3072 0.2892 0.2892 0.2695 0.2632 0.2557 0.2497 0.2433
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.15385845
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406116.64130055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93479348
PAW double counting = 61622.05435254 -60000.40307366
entropy T*S EENTRO = -0.00020673
eigenvalues EBANDS = -2528.28020176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97325519 eV
energy without entropy = -417.97304845 energy(sigma->0) = -417.97318628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6578
total energy-change (2. order) :-0.3019992E-03 (-0.6740718E-06)
number of electron 674.0000010 magnetization 0.0065878
augmentation part 200.2358274 magnetization 0.0059715
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.122452 electrons x Angstroem
Tr[quadrupol] -14242.471321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -10.484860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16524E-02 rms(broyden)= 0.16520E-02
rms(prec ) = 0.23169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
24.1519 12.0251 3.9199 2.6280 2.0445 2.0445 1.9828 1.6092 1.6092 1.1981
1.1981 0.8880 0.8880 0.6516 0.6516 0.6990 0.6990 0.0479 0.5655 0.5655
0.5470 0.5470 0.4059 0.3790 0.3537 0.1654 0.1669 0.1689 0.1727 0.1935
0.2083 0.3280 0.3201 0.3037 0.2937 0.2773 0.2659 0.2572 0.2501 0.2441
0.2464 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.16708482
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406116.98838029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93577627
PAW double counting = 61621.84688258 -60000.19519792
entropy T*S EENTRO = -0.00020377
eigenvalues EBANDS = -2527.94804192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97355719 eV
energy without entropy = -417.97335342 energy(sigma->0) = -417.97348926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5116
total energy-change (2. order) :-0.1837692E-03 (-0.1533474E-06)
number of electron 674.0000010 magnetization 0.0006616
augmentation part 200.2357294 magnetization 0.0010887
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.122952 electrons x Angstroem
Tr[quadrupol] -14242.471704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction -10.527714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84441E-03 rms(broyden)= 0.84404E-03
rms(prec ) = 0.11445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5733
24.1933 11.9940 4.0742 2.7909 2.2132 1.9835 1.9835 1.6077 1.6077 1.1940
1.1940 0.9356 0.9356 0.7609 0.7609 0.7348 0.7348 0.5800 0.5800 0.0547
0.5226 0.5226 0.4694 0.3968 0.3747 0.3546 0.3274 0.3191 0.1654 0.1668
0.1689 0.1727 0.1934 0.2084 0.3040 0.2858 0.2761 0.2659 0.2572 0.2509
0.2434 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.12422730
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406117.13387482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93617901
PAW double counting = 61621.61711757 -59999.96454837
entropy T*S EENTRO = -0.00020110
eigenvalues EBANDS = -2527.76116359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97374095 eV
energy without entropy = -417.97353985 energy(sigma->0) = -417.97367392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4582
total energy-change (2. order) :-0.2609494E-03 (-0.1054395E-06)
number of electron 674.0000010 magnetization -0.0006617
augmentation part 200.2356701 magnetization 0.0011335
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.123238 electrons x Angstroem
Tr[quadrupol] -14242.470397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000444 eV
added-field ion interaction -10.552137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50807E-03 rms(broyden)= 0.50745E-03
rms(prec ) = 0.55669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
24.2037 11.9661 4.5110 3.0777 2.3139 2.0021 2.0021 1.6110 1.6110 1.2626
1.2626 0.9757 0.9757 0.8463 0.8463 0.6951 0.6951 0.6076 0.6076 0.5432
0.5432 0.5528 0.0534 0.4141 0.3847 0.3665 0.3518 0.1654 0.1668 0.1689
0.1727 0.1934 0.2084 0.3260 0.3195 0.3040 0.2824 0.2751 0.2660 0.2570
0.2510 0.2436 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.09980215
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406117.23694610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93625264
PAW double counting = 61621.50830618 -59999.85558352
entropy T*S EENTRO = -0.00020257
eigenvalues EBANDS = -2527.63415372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97400190 eV
energy without entropy = -417.97379934 energy(sigma->0) = -417.97393438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5236
total energy-change (2. order) :-0.3962755E-03 (-0.2336547E-06)
number of electron 674.0000010 magnetization 0.0009246
augmentation part 200.2355851 magnetization 0.0026436
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.123033 electrons x Angstroem
Tr[quadrupol] -14242.507247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction -9.800468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87059E-03 rms(broyden)= 0.87022E-03
rms(prec ) = 0.12369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
20.4921 11.7771 4.2793 2.6716 2.3028 1.9345 1.6519 1.6519 1.2909 1.2909
0.9106 0.9106 0.8212 0.7458 0.6710 0.5897 0.5897 0.5648 0.0443 0.4822
0.3905 0.3905 0.3729 0.3729 0.1933 0.1654 0.1671 0.1689 0.1726 0.3231
0.3231 0.3057 0.3057 0.2342 0.2746 0.2647 0.2591 0.2500 0.2436 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.85147259
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406117.44171685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93661301
PAW double counting = 61621.51221498 -59999.86010914
entropy T*S EENTRO = -0.00020118
eigenvalues EBANDS = -2528.18119463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97439818 eV
energy without entropy = -417.97419700 energy(sigma->0) = -417.97433112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3460
total energy-change (2. order) :-0.2058602E-03 (-0.6870071E-07)
number of electron 674.0000010 magnetization 0.0001206
augmentation part 200.2355734 magnetization 0.0012205
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.122895 electrons x Angstroem
Tr[quadrupol] -14242.540924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction -9.056116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52958E-03 rms(broyden)= 0.52900E-03
rms(prec ) = 0.72572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
20.5689 11.7873 4.3669 3.0162 2.3011 2.0265 1.6524 1.6524 1.3141 1.3141
0.9125 0.9125 0.9355 0.7716 0.6975 0.0398 0.6296 0.5652 0.5652 0.5183
0.4319 0.4075 0.3938 0.3750 0.3691 0.1933 0.1726 0.1654 0.1688 0.1670
0.3229 0.3110 0.3110 0.2982 0.2352 0.2742 0.2644 0.2438 0.2481 0.2470
0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.59582567
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406117.47717616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93647710
PAW double counting = 61621.63210678 -59999.98086138
entropy T*S EENTRO = -0.00020570
eigenvalues EBANDS = -2528.88929338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97460404 eV
energy without entropy = -417.97439834 energy(sigma->0) = -417.97453547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3797
total energy-change (2. order) :-0.2256474E-03 (-0.7584145E-07)
number of electron 674.0000010 magnetization -0.0006600
augmentation part 200.2355422 magnetization 0.0003996
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.122751 electrons x Angstroem
Tr[quadrupol] -14242.575832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000441 eV
added-field ion interaction -8.313005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61903E-03 rms(broyden)= 0.61854E-03
rms(prec ) = 0.86032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
20.5348 11.7778 4.6601 3.3798 2.3020 2.1455 1.6415 1.6415 1.3188 1.3188
1.0855 0.9023 0.9023 0.8187 0.8187 0.0399 0.6339 0.5987 0.5987 0.5386
0.4875 0.3972 0.3972 0.1654 0.1670 0.1688 0.1726 0.1931 0.3774 0.3691
0.3260 0.3252 0.3152 0.3080 0.2332 0.2859 0.2435 0.2461 0.2494 0.2540
0.2645 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.33893766
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406117.53995973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93648296
PAW double counting = 61621.63519509 -59999.98411578
entropy T*S EENTRO = -0.00020208
eigenvalues EBANDS = -2529.56969083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97482969 eV
energy without entropy = -417.97462760 energy(sigma->0) = -417.97476233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) :-0.1894580E-03 (-0.5585187E-07)
number of electron 674.0000010 magnetization -0.0010689
augmentation part 200.2355268 magnetization -0.0000490
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.122783 electrons x Angstroem
Tr[quadrupol] -14242.591764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000441 eV
added-field ion interaction -7.948852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36916E-03 rms(broyden)= 0.36834E-03
rms(prec ) = 0.47595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
20.4594 11.7664 5.2735 3.6225 2.3161 2.3161 1.6262 1.6262 1.4622 1.4622
1.1832 0.9103 0.9103 0.8938 0.8153 0.0390 0.6256 0.6256 0.6112 0.6112
0.4998 0.4124 0.4124 0.1654 0.1670 0.1688 0.1726 0.1932 0.3878 0.3746
0.3622 0.3240 0.3240 0.3073 0.3073 0.2329 0.2771 0.2700 0.2655 0.2435
0.2500 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.70309021
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406117.58691605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93644162
PAW double counting = 61621.64226073 -59999.99137541
entropy T*S EENTRO = -0.00020439
eigenvalues EBANDS = -2529.88683890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97501915 eV
energy without entropy = -417.97481475 energy(sigma->0) = -417.97495101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4039
total energy-change (2. order) :-0.1774635E-03 (-0.8613696E-07)
number of electron 674.0000010 magnetization -0.0008994
augmentation part 200.2355159 magnetization -0.0000238
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.122701 electrons x Angstroem
Tr[quadrupol] -14242.625659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000440 eV
added-field ion interaction -7.211369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20568E-03 rms(broyden)= 0.20420E-03
rms(prec ) = 0.21244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
20.4587 11.7724 5.7376 3.8023 2.4080 2.3463 1.6380 1.6380 1.6087 1.3879
1.3006 0.9411 0.9411 0.8819 0.8100 0.8100 0.6374 0.5871 0.5871 0.0390
0.4912 0.4912 0.4067 0.4067 0.3851 0.3724 0.1654 0.1670 0.1688 0.1726
0.1932 0.3500 0.3227 0.3227 0.3061 0.2993 0.2332 0.2751 0.2678 0.2654
0.2435 0.2512 0.2492 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.44057347
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406117.62793371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93637081
PAW double counting = 61621.64215724 -59999.99134318
entropy T*S EENTRO = -0.00020647
eigenvalues EBANDS = -2530.58333779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97519661 eV
energy without entropy = -417.97499014 energy(sigma->0) = -417.97512778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.9390451E-04 (-0.4038689E-07)
number of electron 674.0000010 magnetization -0.0014484
augmentation part 200.2355032 magnetization -0.0007735
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.122562 electrons x Angstroem
Tr[quadrupol] -14242.660901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -6.471813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17944E-03 rms(broyden)= 0.17776E-03
rms(prec ) = 0.19358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
12.0372 5.6279 5.6279 3.4996 2.5340 2.2767 1.8864 1.3803 1.3803 1.0307
1.0307 0.8958 0.8958 0.8093 0.8093 0.6869 0.0353 0.5579 0.5579 0.5378
0.4283 0.1724 0.1653 0.1670 0.1687 0.3957 0.3861 0.3704 0.3293 0.3293
0.3309 0.3163 0.3032 0.2747 0.2432 0.2432 0.2471 0.2527 0.2618 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.18013048
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406117.64735255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93634882
PAW double counting = 61621.62775441 -59999.97681306
entropy T*S EENTRO = -0.00020506
eigenvalues EBANDS = -2531.30367658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97529051 eV
energy without entropy = -417.97508545 energy(sigma->0) = -417.97522216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.6552425E-04 (-0.5420667E-07)
number of electron 674.0000010 magnetization -0.0009829
augmentation part 200.2355102 magnetization -0.0003125
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.122494 electrons x Angstroem
Tr[quadrupol] -14242.677801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -6.102734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12367E-03 rms(broyden)= 0.12122E-03
rms(prec ) = 0.12544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
12.0688 5.9772 5.9772 3.6972 2.6360 2.3131 1.8819 1.6518 1.3703 1.0768
1.0768 0.9447 0.9447 0.8108 0.8108 0.7157 0.6041 0.5640 0.5640 0.0453
0.4941 0.4205 0.3932 0.3932 0.3686 0.1723 0.1653 0.1670 0.1686 0.3281
0.3281 0.3191 0.3049 0.3000 0.2748 0.2426 0.2438 0.2473 0.2507 0.2622
0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.54921058
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406117.64805286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93626472
PAW double counting = 61621.60667980 -59999.95560661
entropy T*S EENTRO = -0.00020566
eigenvalues EBANDS = -2531.67216904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97535604 eV
energy without entropy = -417.97515038 energy(sigma->0) = -417.97528749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3793534E-04 (-0.3532733E-07)
number of electron 674.0000010 magnetization -0.0004705
augmentation part 200.2355023 magnetization -0.0000359
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.122438 electrons x Angstroem
Tr[quadrupol] -14242.713612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -5.369345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81496E-04 rms(broyden)= 0.77729E-04
rms(prec ) = 0.84191E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
12.1148 7.6782 5.1370 3.7094 2.7096 2.3230 1.8606 1.8488 1.3148 1.1082
1.1082 0.9945 0.9945 0.8170 0.8170 0.7128 0.7128 0.5648 0.5648 0.5657
0.0493 0.4206 0.3917 0.3917 0.3796 0.1723 0.1670 0.1653 0.1687 0.3426
0.3201 0.3201 0.3095 0.3095 0.2989 0.2744 0.2666 0.2618 0.2429 0.2429
0.2472 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28259926
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406117.64623360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93624302
PAW double counting = 61621.60538781 -59999.95424465
entropy T*S EENTRO = -0.00020612
eigenvalues EBANDS = -2532.40746272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97539397 eV
energy without entropy = -417.97518785 energy(sigma->0) = -417.97532527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2854
total energy-change (2. order) :-0.1568277E-04 (-0.2405555E-07)
number of electron 674.0000010 magnetization -0.0004932
augmentation part 200.2354953 magnetization -0.0002539
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.122424 electrons x Angstroem
Tr[quadrupol] -14242.768617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction -4.272911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59331E-04 rms(broyden)= 0.54043E-04
rms(prec ) = 0.61445E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
12.1503 8.3404 5.1278 3.6483 2.8003 2.3119 2.0160 1.8909 1.1132 1.1132
1.2839 0.9786 0.9786 0.9583 0.8851 0.7393 0.7340 0.0495 0.5615 0.5615
0.5719 0.5605 0.4202 0.3961 0.3875 0.1724 0.1653 0.1670 0.1687 0.3595
0.3255 0.3255 0.3195 0.3036 0.3036 0.2400 0.2400 0.2465 0.2425 0.2544
0.2619 0.2709 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.37903352
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406117.64623671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93624528
PAW double counting = 61621.61009097 -59999.95892512
entropy T*S EENTRO = -0.00020551
eigenvalues EBANDS = -2533.50393514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97540966 eV
energy without entropy = -417.97520415 energy(sigma->0) = -417.97534115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2729
total energy-change (2. order) :-0.8918716E-05 (-0.1904135E-07)
number of electron 674.0000010 magnetization -0.0004932
augmentation part 200.2354953 magnetization -0.0002539
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.122434 electrons x Angstroem
Tr[quadrupol] -14242.805226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -3.542691 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10925363
Ewald energy TEWEN = 356205.25788972
-Hartree energ DENC = -406117.63676394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93620497
PAW double counting = 61621.61214673 -59999.96097183
entropy T*S EENTRO = -0.00020536
eigenvalues EBANDS = -2534.24360581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97541857 eV
energy without entropy = -417.97521322 energy(sigma->0) = -417.97535012
--------------------------------------------------------------------------------------------------------
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 -73.8358 2 -73.8388 3 -73.8504 4 -73.8562 5 -73.8195
6 -73.8206 7 -73.8282 8 -73.8254 9 -73.8640 10 -73.8353
11 -73.8531 12 -73.8359 13 -73.8477 14 -73.8512 15 -73.8523
16 -73.8318 17 -74.3647 18 -74.3647 19 -74.3477 20 -74.3362
21 -74.3685 22 -74.3641 23 -74.3472 24 -74.3632 25 -74.3331
26 -74.3590 27 -74.3577 28 -74.3652 29 -74.3713 30 -74.3739
31 -74.3694 32 -74.3344 33 -74.3673 34 -74.3539 35 -74.3645
36 -74.3647 37 -74.3673 38 -74.3556 39 -74.3607 40 -74.3698
41 -74.3368 42 -74.3517 43 -74.3485 44 -74.3379 45 -74.3301
46 -74.3548 47 -74.3776 48 -74.3561 49 -73.8482 50 -73.8661
51 -73.8699 52 -73.8724 53 -74.1879 54 -73.8245 55 -73.8580
56 -73.8701 57 -73.8763 58 -73.8543 59 -73.8539 60 -73.8445
61 -73.8713 62 -73.8411 63 -73.8202 64 -73.8678 65 -40.0964
66 -39.8038 67 -39.4970 68 -40.6641 69 -76.8382 70 -77.0828
71 -76.9234 72 -75.9326 73 -95.0911
E-fermi : -0.1972 XC(G=0): -5.1124 alpha+bet : -5.3891
Fermi energy: -0.1971585923
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5397 1.00000
2 -21.4722 1.00000
3 -21.0279 1.00000
4 -20.5868 1.00000
5 -12.6511 1.00000
6 -9.7894 1.00000
7 -9.7714 1.00000
8 -9.3737 1.00000
9 -8.4405 1.00000
10 -7.9607 1.00000
11 -7.9460 1.00000
12 -7.9430 1.00000
13 -7.9380 1.00000
14 -7.9366 1.00000
15 -7.9338 1.00000
16 -7.6770 1.00000
17 -7.3102 1.00000
18 -7.2616 1.00000
19 -7.1152 1.00000
20 -7.0129 1.00000
21 -7.0093 1.00000
22 -7.0034 1.00000
23 -6.9339 1.00000
24 -6.8708 1.00000
25 -6.8684 1.00000
26 -6.8665 1.00000
27 -6.8607 1.00000
28 -6.8581 1.00000
29 -6.8545 1.00000
30 -6.8506 1.00000
31 -6.8434 1.00000
32 -6.5871 1.00000
33 -6.4058 1.00000
34 -6.4037 1.00000
35 -6.3833 1.00000
36 -6.1199 1.00000
37 -6.1175 1.00000
38 -6.1130 1.00000
39 -6.1081 1.00000
40 -6.1048 1.00000
41 -6.1036 1.00000
42 -6.1015 1.00000
43 -6.0996 1.00000
44 -6.0973 1.00000
45 -6.0916 1.00000
46 -6.0878 1.00000
47 -6.0849 1.00000
48 -6.0847 1.00000
49 -6.0796 1.00000
50 -6.0753 1.00000
51 -6.0138 1.00000
52 -6.0098 1.00000
53 -6.0051 1.00000
54 -5.9448 1.00000
55 -5.9391 1.00000
56 -5.9315 1.00000
57 -5.9306 1.00000
58 -5.9265 1.00000
59 -5.9139 1.00000
60 -5.7665 1.00000
61 -5.7613 1.00000
62 -5.7549 1.00000
63 -5.7478 1.00000
64 -5.7386 1.00000
65 -5.7241 1.00000
66 -5.6260 1.00000
67 -5.6200 1.00000
68 -5.6156 1.00000
69 -5.6143 1.00000
70 -5.6077 1.00000
71 -5.6047 1.00000
72 -5.4527 1.00000
73 -5.2839 1.00000
74 -5.2738 1.00000
75 -5.2700 1.00000
76 -5.2690 1.00000
77 -5.2638 1.00000
78 -5.2578 1.00000
79 -5.2024 1.00000
80 -5.1821 1.00000
81 -5.1770 1.00000
82 -5.1297 1.00000
83 -5.1166 1.00000
84 -5.1153 1.00000
85 -5.1072 1.00000
86 -5.1006 1.00000
87 -5.0964 1.00000
88 -5.0729 1.00000
89 -5.0721 1.00000
90 -5.0680 1.00000
91 -5.0670 1.00000
92 -5.0612 1.00000
93 -5.0560 1.00000
94 -5.0515 1.00000
95 -4.7125 1.00000
96 -4.6773 1.00000
97 -4.6668 1.00000
98 -4.6662 1.00000
99 -4.6528 1.00000
100 -4.6461 1.00000
101 -4.6231 1.00000
102 -4.6112 1.00000
103 -4.6081 1.00000
104 -4.6057 1.00000
105 -4.6034 1.00000
106 -4.5991 1.00000
107 -4.5968 1.00000
108 -4.5940 1.00000
109 -4.5910 1.00000
110 -4.5888 1.00000
111 -4.5829 1.00000
112 -4.5771 1.00000
113 -4.5041 1.00000
114 -4.4700 1.00000
115 -4.4658 1.00000
116 -4.4637 1.00000
117 -4.4597 1.00000
118 -4.4548 1.00000
119 -4.3292 1.00000
120 -4.1945 1.00000
121 -4.1899 1.00000
122 -4.1884 1.00000
123 -4.1815 1.00000
124 -4.1782 1.00000
125 -4.1712 1.00000
126 -4.1664 1.00000
127 -4.1615 1.00000
128 -4.1420 1.00000
129 -4.1107 1.00000
130 -4.0975 1.00000
131 -4.0772 1.00000
132 -4.0539 1.00000
133 -4.0326 1.00000
134 -4.0215 1.00000
135 -4.0209 1.00000
136 -4.0104 1.00000
137 -4.0085 1.00000
138 -3.9914 1.00000
139 -3.9016 1.00000
140 -3.8879 1.00000
141 -3.8817 1.00000
142 -3.8783 1.00000
143 -3.8762 1.00000
144 -3.8688 1.00000
145 -3.8493 1.00000
146 -3.8479 1.00000
147 -3.8364 1.00000
148 -3.8062 1.00000
149 -3.7378 1.00000
150 -3.7348 1.00000
151 -3.6867 1.00000
152 -3.6555 1.00000
153 -3.6500 1.00000
154 -3.6471 1.00000
155 -3.6441 1.00000
156 -3.6308 1.00000
157 -3.6122 1.00000
158 -3.5446 1.00000
159 -3.5289 1.00000
160 -3.5246 1.00000
161 -3.4080 1.00000
162 -3.3978 1.00000
163 -3.3932 1.00000
164 -3.3908 1.00000
165 -3.3849 1.00000
166 -3.3790 1.00000
167 -3.3136 1.00000
168 -3.2968 1.00000
169 -3.2936 1.00000
170 -3.2917 1.00000
171 -3.2819 1.00000
172 -3.2795 1.00000
173 -3.2750 1.00000
174 -3.2683 1.00000
175 -3.2249 1.00000
176 -3.2218 1.00000
177 -3.2194 1.00000
178 -3.2081 1.00000
179 -3.2008 1.00000
180 -3.1984 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.78810
E6 (eV) : -19.9900
E8 (eV) : -17.7981
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65238 1353.65238 1353.65238
Ewald 391634.40501391462.27206************ -256.02837 -157.86563 113.74364
Hartree401954.25734401788.83840************ -212.30105 -140.47997 81.54960
E(xc) -2991.27555 -2991.21086 -3009.50264 -0.14113 -0.11192 0.10172
Local ************************812362.32465 465.38337 304.69820 -189.41293
n-local 304.35692 299.87258 241.40914 0.82087 2.05117 2.51153
augment 3337.32682 3339.33821 3449.08547 -0.43964 -1.67159 -1.04096
Kinetic 9877.69796 9863.68563 10141.87572 2.63313 -5.61021 -6.39281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76245 -39.70718 -26.90272 0.02837 0.01998 -0.01003
-------------------------------------------------------------------------------------
Total -67.98223 -68.07451 -5.26317 -0.04444 1.03004 1.04976
in kB -35.21868 -35.26648 -2.72662 -0.02302 0.53362 0.54383
external pressure = -24.40 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
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96636 6.35079 0.03865 0.002251 0.001214 0.004806
9.58277 8.75320 0.03762 0.001959 0.000731 0.011295
8.19693 6.35332 0.05995 0.002816 -0.004049 0.003773
6.81112 8.75157 0.06083 -0.000899 0.003266 0.002445
12.35066 3.95023 0.03151 0.000367 -0.002102 -0.002492
10.96810 1.55037 0.04045 -0.000803 0.003943 0.007117
9.58343 3.95136 0.04507 0.001209 -0.001506 0.002385
2.65206 1.55065 0.02702 -0.000796 0.003715 0.005344
15.12682 8.75216 0.06209 0.000658 0.001778 0.000321
13.73920 6.35341 0.04445 -0.002125 -0.001941 0.004828
12.35231 8.75250 0.04516 0.001227 0.000064 0.005974
5.42646 6.35364 0.06104 -0.000537 -0.002460 -0.003319
8.19778 1.55060 0.04371 -0.000519 0.001960 0.009057
6.81352 3.95199 0.05419 -0.000559 0.001377 0.000268
5.42495 1.54976 0.04231 0.001389 0.003791 -0.003136
4.03896 3.95093 0.03755 -0.001537 0.000598 -0.002154
12.35106 7.14543 2.33649 -0.002793 -0.003436 0.009828
10.96299 4.74176 2.33890 -0.005125 -0.001882 0.001777
9.58013 7.15035 2.34243 -0.005545 -0.004614 0.012436
13.73587 4.74398 2.32434 0.009808 0.000533 0.019531
10.96593 9.54614 2.34097 -0.003591 -0.005498 0.007069
4.03545 2.34347 2.32678 -0.002015 -0.004513 0.008246
8.19720 9.54621 2.33659 -0.006670 -0.006127 0.010060
12.34717 2.33743 2.32831 -0.002247 -0.003094 0.005726
8.19049 4.74831 2.35537 -0.010277 -0.001153 0.013641
6.80401 7.14155 2.37235 -0.006057 -0.007546 0.017172
5.42130 4.74364 2.34776 -0.002632 0.009038 0.023603
15.12609 7.14161 2.36040 0.003411 -0.010516 0.012318
9.58097 2.33984 2.34198 -0.002374 -0.001171 0.009133
13.73583 9.54307 2.34636 -0.002034 -0.001949 0.007272
6.80903 2.34306 2.34114 -0.003548 -0.005541 0.004881
16.51010 9.53191 2.36043 -0.002930 -0.003726 0.005488
5.42291 3.12670 4.59171 -0.005822 0.003060 -0.010956
4.03013 5.52902 4.60131 0.001972 -0.002228 -0.010180
2.63012 3.12858 4.57241 0.019984 0.003885 -0.009245
12.34017 5.52951 4.58497 0.005253 -0.005794 -0.017333
6.81270 0.73869 4.60240 -0.005835 -0.011478 -0.021436
10.96242 7.93481 4.59921 -0.005257 -0.012167 -0.018230
4.03056 0.73620 4.59403 -0.009049 -0.011931 -0.023089
13.73320 7.94042 4.60357 -0.006065 -0.011559 -0.016937
9.57395 5.53224 4.60700 -0.008594 -0.013945 -0.018105
8.20072 3.13604 4.60492 -0.013964 -0.004016 -0.016895
6.79530 5.53330 4.63666 -0.004721 0.000521 -0.005961
10.95629 3.13068 4.60738 -0.007804 -0.002953 -0.022651
8.19232 7.93814 4.61157 -0.006357 -0.009160 -0.019112
1.25463 0.72835 4.60068 -0.003404 -0.010695 -0.018695
5.41906 7.91259 4.65895 -0.001789 -0.005638 -0.018054
9.58227 0.73199 4.60628 -0.007256 -0.004622 -0.020010
6.81066 3.89206 6.89824 -0.007550 0.003690 0.027868
5.41489 1.51147 6.89601 -0.004239 0.001282 -0.006107
4.00834 3.88724 6.84587 0.007765 -0.001608 0.039589
8.19164 1.52030 6.91567 -0.015977 -0.004224 0.000965
5.40916 6.30188 6.95717 -0.025353 -0.009901 0.096638
15.10652 8.73684 6.90985 -0.007865 -0.001755 0.001635
13.70135 6.32417 6.86356 -0.002820 -0.008545 0.029287
12.34022 8.72875 6.89988 -0.005603 -0.013739 -0.001274
2.63628 1.51573 6.89285 0.005642 -0.000425 -0.004376
12.33426 3.92142 6.89506 0.002304 -0.012585 -0.006241
10.95806 1.52517 6.91248 -0.006914 -0.009511 -0.008432
9.57380 3.92235 6.93490 -0.005848 -0.017319 -0.015816
9.57166 8.72304 6.90179 -0.008455 -0.014306 -0.001904
8.20166 6.32039 6.91460 -0.003269 -0.012995 0.032871
6.80960 8.73135 6.91836 0.004088 -0.003836 -0.003118
10.95276 6.32542 6.90336 -0.000856 -0.019185 -0.010372
8.73185 3.16794 9.24050 -0.066178 0.023018 0.088724
8.30312 5.66029 9.05703 -0.023861 0.010968 0.154259
5.59797 5.17128 9.49980 0.042461 0.068856 0.051038
5.34301 6.73158 9.63037 0.053486 0.113551 0.025028
8.32448 5.73336 10.07517 0.056076 0.034099 0.097313
5.06001 5.94526 9.12961 -0.022880 0.119509 -0.008849
8.80149 3.26638 10.23925 0.127893 -0.100788 -0.075012
6.46425 4.10507 10.35500 -0.174286 -0.058078 -0.107925
7.83011 4.39810 10.84609 0.181465 0.053363 -0.343595
-----------------------------------------------------------------------------------
total drift: 0.000048 -0.000507 -0.002689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7635183107 eV
energy without entropy= -455.7633129549 energy(sigma->0) = -455.76344986
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.374 0.213 7.203 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.374 0.213 7.205 7.791
6 0.375 0.212 7.205 7.792
7 0.375 0.213 7.204 7.792
8 0.373 0.212 7.204 7.790
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.376 0.213 7.202 7.792
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.374 0.213 7.204 7.791
17 0.365 0.273 7.197 7.834
18 0.365 0.272 7.196 7.832
19 0.365 0.272 7.198 7.834
20 0.364 0.272 7.200 7.837
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.197 7.835
23 0.365 0.272 7.198 7.835
24 0.365 0.272 7.196 7.833
25 0.364 0.271 7.200 7.836
26 0.365 0.272 7.196 7.833
27 0.365 0.273 7.197 7.835
28 0.365 0.273 7.196 7.834
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.196 7.835
32 0.364 0.271 7.200 7.836
33 0.366 0.274 7.198 7.837
34 0.366 0.274 7.198 7.838
35 0.366 0.273 7.198 7.838
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.197 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.272 7.198 7.834
40 0.366 0.274 7.197 7.836
41 0.365 0.271 7.200 7.836
42 0.365 0.272 7.198 7.835
43 0.365 0.273 7.197 7.834
44 0.365 0.272 7.200 7.837
45 0.365 0.271 7.202 7.837
46 0.365 0.272 7.198 7.835
47 0.366 0.273 7.192 7.831
48 0.365 0.272 7.198 7.836
49 0.373 0.215 7.214 7.803
50 0.376 0.215 7.202 7.793
51 0.376 0.215 7.212 7.803
52 0.377 0.218 7.202 7.797
53 0.355 0.239 7.166 7.760
54 0.374 0.212 7.210 7.797
55 0.374 0.213 7.211 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.376 0.215 7.203 7.793
59 0.375 0.215 7.202 7.792
60 0.377 0.219 7.208 7.805
61 0.376 0.216 7.200 7.792
62 0.381 0.222 7.216 7.819
63 0.374 0.212 7.209 7.795
64 0.375 0.216 7.201 7.793
65 1.118 0.614 0.325 2.057
66 1.112 0.628 0.315 2.055
67 1.117 0.710 0.333 2.160
68 1.174 0.622 0.351 2.148
69 0.151 0.633 0.000 0.784
70 0.147 0.641 0.000 0.787
71 0.150 0.634 0.000 0.785
72 0.152 0.631 0.000 0.783
73 0.517 0.672 0.101 1.291
--------------------------------------------------
tot 29.31 21.39 462.25 512.95
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): 5201.552
User time (sec): 4133.766
System time (sec): 1067.786
Elapsed time (sec): 5206.167
Maximum memory used (kb): 223956.
Average memory used (kb): N/A
Minor page faults: 142386
Major page faults: 0
Voluntary context switches: 3340