./iterations/neb0_image05_iter60_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 11:50:42
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 0.408 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 24 2.81
18 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 2.79 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 0.161 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 3 2.77 9 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 21 2.77 40 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 2.77 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 17 2.77 22 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 22 2.77 37 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 2.79 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 2.77 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 36 2.78 33 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 55 2.77 20 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 25 2.77 29 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 2.80 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 47 2.80 63 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 0.238- 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 2.56 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 0.159 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 2.81
46 2.82
64 0.658 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 2.56
66 0.454 0.590 0.312- 69 1.02 62 2.24
67 0.236 0.538 0.327- 70 1.01 68 1.59
68 0.132 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 0.427 0.356-
73 0.477 0.458 0.374-
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)
0.658391980 0.661409470 0.001335290
0.408486790 0.911625910 0.001296670
0.408464760 0.661675530 0.002056960
0.158579960 0.911451810 0.002087000
0.908261870 0.411395540 0.001100720
0.908528040 0.161455760 0.001392620
0.658605020 0.411513420 0.001552370
0.158434980 0.161482420 0.000940410
0.908600090 0.911516080 0.002130560
0.908353610 0.661685820 0.001536000
0.658327920 0.911551520 0.001559100
0.158564820 0.661703090 0.002092110
0.658641170 0.161477370 0.001503280
0.408733970 0.411575470 0.001871380
0.408585430 0.161383540 0.001469960
0.158542240 0.411459300 0.001313130
0.741905400 0.744194110 0.080434180
0.741873140 0.493857960 0.080520960
0.491710300 0.744705890 0.080631180
0.991862280 0.494088830 0.080021070
0.491951780 0.994220880 0.080590980
0.241934720 0.244070400 0.080114230
0.242217570 0.994234390 0.080430870
0.991932760 0.243448210 0.080158820
0.491458770 0.494544740 0.081078480
0.241771540 0.743796890 0.081656800
0.241940920 0.494055110 0.080823210
0.992401110 0.743811380 0.081248740
0.742297890 0.243702730 0.080616950
0.741948670 0.993907570 0.080765020
0.492106590 0.244034000 0.080596540
0.992762640 0.992743070 0.081249640
0.326288870 0.325672550 0.158073880
0.075535670 0.575864140 0.158391350
0.074269350 0.325856410 0.157411010
0.825060470 0.575914860 0.157840170
0.575985430 0.076961560 0.158433000
0.575547710 0.826421910 0.158323540
0.325187020 0.076697820 0.158153370
0.825163420 0.827023060 0.158470810
0.575422480 0.576205280 0.158595210
0.576354030 0.326643610 0.158517580
0.324757250 0.576316290 0.159606690
0.825162110 0.326095460 0.158611100
0.325525930 0.826771670 0.158744330
0.075211540 0.075891300 0.158368860
0.076712590 0.824106680 0.160382430
0.826140790 0.076268190 0.158554930
0.411628440 0.405360150 0.237444490
0.409686400 0.157450900 0.237385890
0.159090370 0.404825880 0.235640850
0.659660100 0.158384560 0.238046670
0.159725540 0.656286670 0.239406500
0.907554170 0.909990560 0.237837620
0.906425180 0.658704270 0.236250770
0.658461580 0.909148890 0.237503640
0.158838520 0.157886300 0.237275970
0.908272270 0.408446760 0.237357950
0.908927720 0.158888880 0.237929610
0.659238120 0.408548770 0.238726470
0.409058250 0.908532750 0.237567630
0.410590250 0.658296690 0.238006030
0.159491300 0.909401310 0.238129300
0.658471130 0.658820320 0.237630060
0.622962130 0.330020950 0.318022990
0.454350590 0.589545360 0.311676210
0.235701380 0.538333340 0.326857940
0.131671640 0.701012290 0.331319940
0.452338300 0.597354250 0.346750340
0.146916060 0.619276100 0.314139770
0.623706270 0.340144320 0.352397210
0.369399120 0.427167020 0.356311710
0.477495980 0.458003160 0.373512340
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)
0.65839198 0.66140947 0.00133529
0.40848679 0.91162591 0.00129667
0.40846476 0.66167553 0.00205696
0.15857996 0.91145181 0.00208700
0.90826187 0.41139554 0.00110072
0.90852804 0.16145576 0.00139262
0.65860502 0.41151342 0.00155237
0.15843498 0.16148242 0.00094041
0.90860009 0.91151608 0.00213056
0.90835361 0.66168582 0.00153600
0.65832792 0.91155152 0.00155910
0.15856482 0.66170309 0.00209211
0.65864117 0.16147737 0.00150328
0.40873397 0.41157547 0.00187138
0.40858543 0.16138354 0.00146996
0.15854224 0.41145930 0.00131313
0.74190540 0.74419411 0.08043418
0.74187314 0.49385796 0.08052096
0.49171030 0.74470589 0.08063118
0.99186228 0.49408883 0.08002107
0.49195178 0.99422088 0.08059098
0.24193472 0.24407040 0.08011423
0.24221757 0.99423439 0.08043087
0.99193276 0.24344821 0.08015882
0.49145877 0.49454474 0.08107848
0.24177154 0.74379689 0.08165680
0.24194092 0.49405511 0.08082321
0.99240111 0.74381138 0.08124874
0.74229789 0.24370273 0.08061695
0.74194867 0.99390757 0.08076502
0.49210659 0.24403400 0.08059654
0.99276264 0.99274307 0.08124964
0.32628887 0.32567255 0.15807388
0.07553567 0.57586414 0.15839135
0.07426935 0.32585641 0.15741101
0.82506047 0.57591486 0.15784017
0.57598543 0.07696156 0.15843300
0.57554771 0.82642191 0.15832354
0.32518702 0.07669782 0.15815337
0.82516342 0.82702306 0.15847081
0.57542248 0.57620528 0.15859521
0.57635403 0.32664361 0.15851758
0.32475725 0.57631629 0.15960669
0.82516211 0.32609546 0.15861110
0.32552593 0.82677167 0.15874433
0.07521154 0.07589130 0.15836886
0.07671259 0.82410668 0.16038243
0.82614079 0.07626819 0.15855493
0.41162844 0.40536015 0.23744449
0.40968640 0.15745090 0.23738589
0.15909037 0.40482588 0.23564085
0.65966010 0.15838456 0.23804667
0.15972554 0.65628667 0.23940650
0.90755417 0.90999056 0.23783762
0.90642518 0.65870427 0.23625077
0.65846158 0.90914889 0.23750364
0.15883852 0.15788630 0.23727597
0.90827227 0.40844676 0.23735795
0.90892772 0.15888888 0.23792961
0.65923812 0.40854877 0.23872647
0.40905825 0.90853275 0.23756763
0.41059025 0.65829669 0.23800603
0.15949130 0.90940131 0.23812930
0.65847113 0.65882032 0.23763006
0.62296213 0.33002095 0.31802299
0.45435059 0.58954536 0.31167621
0.23570138 0.53833334 0.32685794
0.13167164 0.70101229 0.33131994
0.45233830 0.59735425 0.34675034
0.14691606 0.61927610 0.31413977
0.62370627 0.34014432 0.35239721
0.36939912 0.42716702 0.35631171
0.47749598 0.45800316 0.37351234
position of ions in cartesian coordinates (Angst):
10.96601438 6.35054680 0.03879340
9.58240292 8.75300895 0.03767139
8.19657159 6.35310139 0.05975965
6.81074619 8.75133732 0.06063239
12.35035708 3.95002907 0.03197857
10.96777975 1.55022328 0.04045897
9.58309042 3.95116090 0.04510009
2.65172202 1.55047926 0.02732118
15.12649941 8.75195441 0.06189791
13.73884550 6.35320019 0.04462451
12.35195376 8.75229469 0.04529562
5.42610913 6.35336601 0.06078084
8.19742921 1.55043077 0.04367391
6.81313946 3.95175667 0.05436811
5.42456650 1.54952986 0.04270589
4.03864519 3.95064126 0.03814960
12.35083158 7.14540650 2.33680704
10.96274833 4.74179496 2.33932821
9.57978096 7.15032038 2.34253036
13.73563233 4.74401166 2.32480520
10.96563176 9.54604752 2.34136246
4.03529737 2.34345072 2.32751172
8.19692885 9.54617724 2.33671087
12.34700034 2.33747674 2.32880717
8.19023679 4.74838910 2.35552551
6.80369634 7.14159258 2.37232710
5.42114351 4.74368790 2.34810930
15.12593041 7.14173171 2.36047197
9.58073482 2.33992052 2.34211695
13.73558505 9.54303926 2.34641874
6.80872569 2.34310122 2.34152399
16.50987870 9.53185828 2.36049812
5.42288059 3.12695670 4.59242769
4.02972957 5.52918024 4.60165096
2.62978500 3.12872204 4.57316972
12.33991601 5.52966723 4.58563785
6.81252437 0.73894919 4.60286099
10.96226637 7.93491968 4.59968091
4.03048586 0.73641688 4.59473707
13.73306282 7.94069164 4.60395946
9.57381492 5.53245571 4.60757358
8.20071062 3.13628036 4.60531824
6.79533037 5.53352158 4.63695952
10.95618188 3.13101728 4.60803523
8.19223918 7.93827791 4.61190588
1.25456222 0.72867305 4.60099757
5.41889773 7.91268991 4.65949664
9.58212776 0.73229177 4.60640335
6.81077584 3.89208005 6.89833545
5.41497245 1.51177048 6.89663298
4.00795023 3.88695024 6.84593536
8.19158115 1.52073505 6.91583023
5.40895227 6.30136006 6.95533658
15.10644676 8.73730708 6.90975683
13.70093712 6.32457273 6.86365501
12.34011678 8.72922575 6.90005390
2.63626112 1.51595099 6.89343954
12.33412597 3.92171625 6.89582126
10.95798159 1.52557729 6.91242936
9.57367515 3.92269570 6.93558006
9.57159187 8.72330986 6.90191297
8.20140625 6.32065933 6.91464954
6.80948328 8.73164937 6.91823084
10.95253909 6.32568699 6.90372671
8.73617200 3.16870802 9.23933533
8.30545323 5.66054097 9.05494606
5.59742046 5.16882692 9.49601195
5.34585571 6.73079470 9.62564382
8.32643136 5.73551831 10.07393418
5.06176867 5.94600174 9.12651842
8.80054059 3.26590792 10.23798938
6.46346893 4.10145950 10.35171505
7.83286639 4.39753381 10.85143486
--------------------------------------------------------------------------------------------------------
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) : 0.4230888E+04 (-0.2539266E+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 235,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14241.890382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008471 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085397
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406699.46952805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.14456745
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00196307
eigenvalues EBANDS = 2477.15233180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.88844988 eV
energy without entropy = 4230.89041295 energy(sigma->0) = 4230.88910424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4335754E+04 (-0.3931974E+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 235,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14241.890382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008471 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085397
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406699.46952805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.14456745
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00178532
eigenvalues EBANDS = -1858.60208118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.86578535 eV
energy without entropy = -104.86400003 energy(sigma->0) = -104.86519024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3220986E+03 (-0.3015747E+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 235,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14241.890382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008471 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085397
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406699.46952805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.14456745
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00781408
eigenvalues EBANDS = -2180.71026472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.96436949 eV
energy without entropy = -426.97218357 energy(sigma->0) = -426.96697419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8449390E+01 (-0.8344648E+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 235,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14241.890382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008471 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085397
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406699.46952805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.14456745
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01127405
eigenvalues EBANDS = -2189.16311493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.41375974 eV
energy without entropy = -435.42503379 energy(sigma->0) = -435.41751776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.3012512E+00 (-0.3001567E+00)
number of electron 674.0000010 magnetization 69.7819717
augmentation part 188.6861028 magnetization 54.6359002
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14241.890382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99214E+01 rms(broyden)= 0.99210E+01
rms(prec ) = 0.99882E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085397
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406699.46952805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.14456745
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01158448
eigenvalues EBANDS = -2189.46467661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.71501098 eV
energy without entropy = -435.72659547 energy(sigma->0) = -435.71887248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9724
total energy-change (2. order) : 0.5700325E+02 (-0.1145563E+02)
number of electron 674.0000011 magnetization 66.3993364
augmentation part 198.5272841 magnetization 48.0727450
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.040800 electrons x Angstroem
Tr[quadrupol] -14232.953282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 0.206425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67232E+01 rms(broyden)= 0.67230E+01
rms(prec ) = 0.69040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85875914
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -405973.34499354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.68101360
PAW double counting = 52062.99314787 -50354.16462408
entropy T*S EENTRO = 0.00304281
eigenvalues EBANDS = -2776.28837343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.71176358 eV
energy without entropy = -378.71480638 energy(sigma->0) = -378.71277785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9881
total energy-change (2. order) :-0.1146662E+03 (-0.1557846E+02)
number of electron 674.0000010 magnetization 63.2709326
augmentation part 194.6217268 magnetization 52.7714944
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.399087 electrons x Angstroem
Tr[quadrupol] -14257.336252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004659 eV
added-field ion interaction -9.163494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89111E+01 rms(broyden)= 0.89109E+01
rms(prec ) = 0.99065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
1.4238 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.48422957
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406798.21972492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79839934
PAW double counting = 57273.89524357 -55611.60568894
entropy T*S EENTRO = -0.00636257
eigenvalues EBANDS = -1996.27434611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.37798600 eV
energy without entropy = -493.37162343 energy(sigma->0) = -493.37586514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9752
total energy-change (2. order) : 0.1122310E+03 (-0.5669716E+01)
number of electron 674.0000011 magnetization 60.9904566
augmentation part 201.6419871 magnetization 46.1597584
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.109235 electrons x Angstroem
Tr[quadrupol] -14244.289515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction 2.182249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28202E+01 rms(broyden)= 0.28200E+01
rms(prec ) = 0.32084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9667
1.9410 0.6359 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83428263
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406190.38194706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.10018818
PAW double counting = 60466.96964303 -58839.40164113
entropy T*S EENTRO = 0.00415661
eigenvalues EBANDS = -2473.82197689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.14703055 eV
energy without entropy = -381.15118717 energy(sigma->0) = -381.14841609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10233
total energy-change (2. order) :-0.1099071E+03 (-0.4099281E+01)
number of electron 674.0000011 magnetization 59.5326250
augmentation part 197.4589653 magnetization 47.5453374
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -2.968643 electrons x Angstroem
Tr[quadrupol] -14240.283165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.257822 eV
added-field ion interaction -32.734247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82115E+01 rms(broyden)= 0.82113E+01
rms(prec ) = 0.11293E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
2.1290 0.7227 0.3190 0.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.66031484
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406161.45093798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.13106449
PAW double counting = 61379.81663443 -59755.76122254
entropy T*S EENTRO = -0.00681671
eigenvalues EBANDS = -2572.99347980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.05417920 eV
energy without entropy = -491.04736249 energy(sigma->0) = -491.05190696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) : 0.1077417E+03 (-0.2372997E+01)
number of electron 674.0000011 magnetization 58.1961929
augmentation part 201.3714541 magnetization 40.8745403
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.573093 electrons x Angstroem
Tr[quadrupol] -14246.911253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009608 eV
added-field ion interaction 14.868774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32309E+01 rms(broyden)= 0.32305E+01
rms(prec ) = 0.38074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7539
2.1971 0.7845 0.3817 0.3041 0.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.51154901
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406262.83034413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.29047680
PAW double counting = 61951.13782015 -60332.17556248
entropy T*S EENTRO = -0.00085590
eigenvalues EBANDS = -2410.79582764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31248013 eV
energy without entropy = -383.31162423 energy(sigma->0) = -383.31219483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9782
total energy-change (2. order) : 0.7548213E+01 (-0.5435380E+00)
number of electron 674.0000011 magnetization 57.2644205
augmentation part 201.1639793 magnetization 40.3912470
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.185376 electrons x Angstroem
Tr[quadrupol] -14245.838285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001005 eV
added-field ion interaction -4.809544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15498E+01 rms(broyden)= 0.15497E+01
rms(prec ) = 0.17421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
2.0188 0.7602 0.7602 0.3092 0.3092 0.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.84183406
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406280.73190992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.94094522
PAW double counting = 62192.60764785 -60574.97688431
entropy T*S EENTRO = 0.00658196
eigenvalues EBANDS = -2362.00274586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.76426692 eV
energy without entropy = -375.77084888 energy(sigma->0) = -375.76646091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) :-0.5029212E+01 (-0.4460803E+00)
number of electron 674.0000011 magnetization 55.7587208
augmentation part 200.8958618 magnetization 39.3840872
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.263054 electrons x Angstroem
Tr[quadrupol] -14244.728307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002024 eV
added-field ion interaction -5.255171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13648E+01 rms(broyden)= 0.13647E+01
rms(prec ) = 0.14552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
2.0417 0.7616 0.7616 0.5697 0.3190 0.3190 0.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.39518771
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406264.52998227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80538872
PAW double counting = 61800.25573757 -60177.01451715
entropy T*S EENTRO = -0.00568226
eigenvalues EBANDS = -2385.24987500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.79347861 eV
energy without entropy = -380.78779635 energy(sigma->0) = -380.79158452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10149
total energy-change (2. order) :-0.2263853E+01 (-0.1423283E+00)
number of electron 674.0000011 magnetization 53.8987577
augmentation part 200.7023318 magnetization 38.2285493
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.128814 electrons x Angstroem
Tr[quadrupol] -14245.676209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000485 eV
added-field ion interaction -0.267391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13167E+01 rms(broyden)= 0.13167E+01
rms(prec ) = 0.13956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
2.1256 1.1067 0.6298 0.6298 0.3422 0.3422 0.2555 0.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38450688
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406292.24953712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.12028083
PAW double counting = 61875.40208102 -60252.28339953
entropy T*S EENTRO = -0.00635772
eigenvalues EBANDS = -2362.97516978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05733135 eV
energy without entropy = -383.05097363 energy(sigma->0) = -383.05521211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) :-0.3986247E+00 (-0.4322044E-01)
number of electron 674.0000011 magnetization 51.4562279
augmentation part 200.5437411 magnetization 35.4320394
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.132289 electrons x Angstroem
Tr[quadrupol] -14246.826685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000512 eV
added-field ion interaction 0.120096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88990E+00 rms(broyden)= 0.88988E+00
rms(prec ) = 0.90716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6962
2.1681 1.1290 0.6753 0.6753 0.6255 0.3221 0.3221 0.1016 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77196717
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406331.24385265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13548221
PAW double counting = 62054.70267274 -60433.34186023
entropy T*S EENTRO = -0.01083210
eigenvalues EBANDS = -2322.01979730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45595610 eV
energy without entropy = -383.44512400 energy(sigma->0) = -383.45234540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) :-0.3583000E+01 (-0.5758860E-01)
number of electron 674.0000011 magnetization 47.4119446
augmentation part 200.4820379 magnetization 31.8420062
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.187974 electrons x Angstroem
Tr[quadrupol] -14247.436183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001034 eV
added-field ion interaction -8.242023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89430E+00 rms(broyden)= 0.89429E+00
rms(prec ) = 0.93991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
2.1611 1.2119 1.2119 0.6021 0.6021 0.1016 0.3233 0.3233 0.3292 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.40932629
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406363.51942499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.62216288
PAW double counting = 62079.62403228 -60459.00832723
entropy T*S EENTRO = -0.00484552
eigenvalues EBANDS = -2281.71214392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.03895614 eV
energy without entropy = -387.03411062 energy(sigma->0) = -387.03734097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11556
total energy-change (2. order) :-0.4876185E+01 (-0.1329126E+00)
number of electron 674.0000011 magnetization 42.5699828
augmentation part 200.3601406 magnetization 27.9577747
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.228413 electrons x Angstroem
Tr[quadrupol] -14248.336080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001526 eV
added-field ion interaction -14.104110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76494E+00 rms(broyden)= 0.76493E+00
rms(prec ) = 0.82788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7797
2.1875 2.1875 1.1620 0.6674 0.5682 0.5682 0.3287 0.3287 0.1016 0.2644
0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.54674685
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406401.73515122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.81911650
PAW double counting = 61960.20354616 -60339.15888871
entropy T*S EENTRO = -0.00508832
eigenvalues EBANDS = -2240.13568692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.91514159 eV
energy without entropy = -391.91005327 energy(sigma->0) = -391.91344548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12192
total energy-change (2. order) :-0.5751420E+01 (-0.2260106E+00)
number of electron 674.0000011 magnetization 36.0782790
augmentation part 200.1891167 magnetization 22.7457789
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.223016 electrons x Angstroem
Tr[quadrupol] -14249.314233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001455 eV
added-field ion interaction -14.436274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61538E+00 rms(broyden)= 0.61536E+00
rms(prec ) = 0.63808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8843
3.3430 2.5501 1.0709 0.8563 0.6034 0.6034 0.3633 0.3283 0.3283 0.1016
0.2545 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.21465450
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406430.74440691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.38723194
PAW double counting = 61715.58606728 -60092.64148870
entropy T*S EENTRO = -0.01648634
eigenvalues EBANDS = -2215.00239720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.66656137 eV
energy without entropy = -397.65007503 energy(sigma->0) = -397.66106593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12679
total energy-change (2. order) :-0.6029761E+01 (-0.3535256E+00)
number of electron 674.0000011 magnetization 33.7001950
augmentation part 200.0931289 magnetization 22.8312639
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.203505 electrons x Angstroem
Tr[quadrupol] -14250.242552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001212 eV
added-field ion interaction -12.566108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68467E+00 rms(broyden)= 0.68466E+00
rms(prec ) = 0.70994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
4.2417 2.4441 0.9900 0.9900 0.5817 0.5817 0.4765 0.1016 0.3377 0.3377
0.3181 0.2532 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.08506375
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406448.20366828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.91481809
PAW double counting = 61453.54949197 -59828.53532409
entropy T*S EENTRO = -0.01831783
eigenvalues EBANDS = -2204.03864958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.69632189 eV
energy without entropy = -403.67800406 energy(sigma->0) = -403.69021595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11046
total energy-change (2. order) :-0.1456542E+01 (-0.5876639E-01)
number of electron 674.0000011 magnetization 29.7721345
augmentation part 200.0627530 magnetization 19.8254683
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.212587 electrons x Angstroem
Tr[quadrupol] -14250.331112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001322 eV
added-field ion interaction -11.224030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66314E+00 rms(broyden)= 0.66314E+00
rms(prec ) = 0.68385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9557
5.2402 2.3819 1.0321 1.0321 0.6039 0.6039 0.6575 0.1016 0.3841 0.3240
0.3240 0.2651 0.2209 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.42703111
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406445.91627117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.08509773
PAW double counting = 61424.11911517 -59798.96514216
entropy T*S EENTRO = -0.00822766
eigenvalues EBANDS = -2208.44473081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.15286372 eV
energy without entropy = -405.14463606 energy(sigma->0) = -405.15012117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11871
total energy-change (2. order) :-0.3040987E+01 (-0.1181809E+00)
number of electron 674.0000011 magnetization 24.1955675
augmentation part 200.0342130 magnetization 15.3456596
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.251025 electrons x Angstroem
Tr[quadrupol] -14250.323464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001843 eV
added-field ion interaction -12.504515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58142E+00 rms(broyden)= 0.58141E+00
rms(prec ) = 0.60738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
7.4335 2.2411 1.1250 1.1250 0.9448 0.6365 0.6365 0.5442 0.3256 0.3256
0.3542 0.1016 0.2550 0.2082 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.14602479
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406436.75376233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.71739472
PAW double counting = 61411.32833728 -59786.27849774
entropy T*S EENTRO = -0.00484623
eigenvalues EBANDS = -2216.89876507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.19385051 eV
energy without entropy = -408.18900428 energy(sigma->0) = -408.19223510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12642
total energy-change (2. order) :-0.3343361E+01 (-0.1701202E+00)
number of electron 674.0000011 magnetization 21.3170295
augmentation part 200.0248161 magnetization 14.8420653
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.249741 electrons x Angstroem
Tr[quadrupol] -14250.206752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001825 eV
added-field ion interaction -12.440556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56486E+00 rms(broyden)= 0.56485E+00
rms(prec ) = 0.57707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
8.6682 2.1972 1.3338 1.3338 0.8579 0.6546 0.6546 0.5593 0.1016 0.3997
0.3255 0.3255 0.2761 0.2621 0.2079 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.21000266
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406413.90613664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.79482401
PAW double counting = 61431.72764909 -59807.15267945
entropy T*S EENTRO = -0.02895114
eigenvalues EBANDS = -2239.73218428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53721168 eV
energy without entropy = -411.50826054 energy(sigma->0) = -411.52756130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11085
total energy-change (2. order) :-0.1546810E+01 (-0.3727536E-01)
number of electron 674.0000011 magnetization 19.9514130
augmentation part 200.0151904 magnetization 15.0355192
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.204275 electrons x Angstroem
Tr[quadrupol] -14250.142293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001221 eV
added-field ion interaction -8.347288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57362E+00 rms(broyden)= 0.57361E+00
rms(prec ) = 0.57820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
8.9968 2.2073 1.3674 1.3674 0.8235 0.6667 0.6667 0.5496 0.3981 0.3242
0.3242 0.1016 0.2368 0.2245 0.2245 0.2081 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.30387460
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406394.88832390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.23189487
PAW double counting = 61430.92355048 -59806.52459294
entropy T*S EENTRO = -0.02874510
eigenvalues EBANDS = -2262.65194418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08402210 eV
energy without entropy = -413.05527700 energy(sigma->0) = -413.07444040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10371
total energy-change (2. order) :-0.7071338E+00 (-0.7655813E-02)
number of electron 674.0000011 magnetization 19.1231692
augmentation part 200.0247250 magnetization 14.8668509
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.201442 electrons x Angstroem
Tr[quadrupol] -14250.012277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001187 eV
added-field ion interaction -7.630462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57609E+00 rms(broyden)= 0.57608E+00
rms(prec ) = 0.57946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0545
8.9451 2.2023 1.3685 1.3685 0.8227 0.6653 0.6653 0.5475 0.4033 0.3247
0.3247 0.1016 0.2481 0.2481 0.2440 0.2078 0.1930 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.02073391
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406385.92040285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50512011
PAW double counting = 61410.83577384 -59786.37735727
entropy T*S EENTRO = -0.02432903
eigenvalues EBANDS = -2272.38095867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79115589 eV
energy without entropy = -413.76682686 energy(sigma->0) = -413.78304621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.2827370E+00 (-0.2977116E-02)
number of electron 674.0000011 magnetization 17.8337325
augmentation part 200.0271732 magnetization 13.9546065
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.203465 electrons x Angstroem
Tr[quadrupol] -14249.914913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001211 eV
added-field ion interaction -7.707124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57821E+00 rms(broyden)= 0.57821E+00
rms(prec ) = 0.58183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0122
8.9750 2.2034 1.3660 1.3660 0.8273 0.6644 0.6644 0.5509 0.4030 0.3249
0.3249 0.1016 0.2493 0.2493 0.2335 0.2077 0.1925 0.1637 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.94404783
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406381.35792189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22310622
PAW double counting = 61393.13106045 -59768.57862931
entropy T*S EENTRO = -0.02138875
eigenvalues EBANDS = -2276.96443155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07389293 eV
energy without entropy = -414.05250418 energy(sigma->0) = -414.06676335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.1964935E+00 (-0.3012328E-02)
number of electron 674.0000011 magnetization 16.1461189
augmentation part 200.0202403 magnetization 12.8570373
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.201140 electrons x Angstroem
Tr[quadrupol] -14249.818002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001184 eV
added-field ion interaction -7.619046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58498E+00 rms(broyden)= 0.58498E+00
rms(prec ) = 0.58862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
9.3098 2.2029 1.3375 1.3375 0.7782 0.7782 0.8398 0.6574 0.6574 0.5645
0.4307 0.1016 0.3284 0.3284 0.2982 0.2982 0.2529 0.2078 0.1938 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.03215326
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406376.09290718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01546622
PAW double counting = 61377.23230733 -59752.62283274
entropy T*S EENTRO = -0.01488255
eigenvalues EBANDS = -2282.36995486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.27038646 eV
energy without entropy = -414.25550391 energy(sigma->0) = -414.26542561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.2431073E+00 (-0.3348162E-02)
number of electron 674.0000011 magnetization 13.2402386
augmentation part 200.0138553 magnetization 10.6351068
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.189893 electrons x Angstroem
Tr[quadrupol] -14249.711613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001055 eV
added-field ion interaction -7.193012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57575E+00 rms(broyden)= 0.57575E+00
rms(prec ) = 0.57935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
10.2646 2.1871 1.5038 1.5038 1.3025 1.3025 0.7393 0.6767 0.6767 0.5250
0.5250 0.1016 0.3263 0.3263 0.3561 0.3561 0.2523 0.2523 0.2078 0.1939
0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.45831605
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406369.79079680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74551508
PAW double counting = 61364.13362221 -59739.51631198
entropy T*S EENTRO = -0.00402447
eigenvalues EBANDS = -2289.09007793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51349377 eV
energy without entropy = -414.50946930 energy(sigma->0) = -414.51215228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11972
total energy-change (2. order) :-0.3337909E+00 (-0.6103787E-02)
number of electron 674.0000011 magnetization 9.0767499
augmentation part 200.0164242 magnetization 7.2287720
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.170599 electrons x Angstroem
Tr[quadrupol] -14249.461465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000851 eV
added-field ion interaction -6.462161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50653E+00 rms(broyden)= 0.50653E+00
rms(prec ) = 0.51153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
12.9749 2.1487 2.0366 2.0366 1.3380 1.3380 0.7535 0.7535 0.7674 0.5634
0.5634 0.5062 0.3653 0.3263 0.3263 0.1016 0.2979 0.2571 0.2418 0.2078
0.1938 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.18937083
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406357.09021075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34676164
PAW double counting = 61350.41495302 -59725.86981377
entropy T*S EENTRO = 0.01056308
eigenvalues EBANDS = -2302.39917276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84728465 eV
energy without entropy = -414.85784772 energy(sigma->0) = -414.85080567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13162
total energy-change (2. order) :-0.3930170E+00 (-0.1029063E-01)
number of electron 674.0000011 magnetization 6.1167471
augmentation part 200.0419029 magnetization 4.8249789
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.149304 electrons x Angstroem
Tr[quadrupol] -14248.819770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction -4.319140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44300E+00 rms(broyden)= 0.44299E+00
rms(prec ) = 0.46303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
15.3091 2.1085 2.1085 2.1092 1.4235 1.4235 0.8394 0.8394 0.8056 0.5832
0.5832 0.5057 0.3632 0.3266 0.3266 0.1016 0.3025 0.2620 0.2508 0.2079
0.1941 0.1876 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.33259092
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406330.13690373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81269139
PAW double counting = 61362.27674721 -59738.11881055
entropy T*S EENTRO = 0.01230521
eigenvalues EBANDS = -2330.96918613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24030161 eV
energy without entropy = -415.25260682 energy(sigma->0) = -415.24440334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12575
total energy-change (2. order) :-0.2533609E+00 (-0.6338779E-02)
number of electron 674.0000011 magnetization 6.1736354
augmentation part 200.0896864 magnetization 5.2898902
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.136918 electrons x Angstroem
Tr[quadrupol] -14247.892628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction -3.552298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29428E+00 rms(broyden)= 0.29427E+00
rms(prec ) = 0.31234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
17.1480 2.1848 2.1848 2.0033 1.6033 1.6033 0.9402 0.9402 0.7479 0.6099
0.6099 0.4990 0.4990 0.3714 0.3267 0.3267 0.1016 0.3141 0.2550 0.2497
0.2077 0.1939 0.1680 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09953687
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406294.27956262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26690037
PAW double counting = 61416.54997916 -59793.06524269
entropy T*S EENTRO = 0.00531783
eigenvalues EBANDS = -2366.62085553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49366255 eV
energy without entropy = -415.49898038 energy(sigma->0) = -415.49543516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11198
total energy-change (2. order) :-0.5539640E+00 (-0.3720369E-02)
number of electron 674.0000011 magnetization 5.2429931
augmentation part 200.1179499 magnetization 4.2631148
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.114042 electrons x Angstroem
Tr[quadrupol] -14247.335014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction -2.958808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24359E+00 rms(broyden)= 0.24359E+00
rms(prec ) = 0.25528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
19.1976 2.3295 2.3295 2.0553 2.0553 1.5027 1.0221 1.0221 0.6630 0.6630
0.6399 0.5457 0.5457 0.1016 0.4049 0.3266 0.3266 0.3386 0.3020 0.2563
0.2468 0.2078 0.1938 0.1682 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.69319495
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406273.16706179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.52638925
PAW double counting = 61478.61642614 -59855.70550561
entropy T*S EENTRO = 0.00577556
eigenvalues EBANDS = -2387.56710918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04762659 eV
energy without entropy = -416.05340215 energy(sigma->0) = -416.04955178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10899
total energy-change (2. order) :-0.4673440E+00 (-0.2890362E-02)
number of electron 674.0000011 magnetization 3.7185771
augmentation part 200.1661025 magnetization 2.8943544
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.086002 electrons x Angstroem
Tr[quadrupol] -14246.589745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction -1.204908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16780E+00 rms(broyden)= 0.16779E+00
rms(prec ) = 0.17541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
20.8937 2.2639 2.2639 2.2773 2.2773 1.4738 1.0514 1.0514 0.7296 0.7296
0.5701 0.5701 0.6110 0.5217 0.1016 0.3267 0.3267 0.3625 0.3126 0.2866
0.2551 0.2477 0.2078 0.1938 0.1682 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44725856
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406241.20008020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75626611
PAW double counting = 61543.17752957 -59921.05939774
entropy T*S EENTRO = 0.00592581
eigenvalues EBANDS = -2420.19273681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51497063 eV
energy without entropy = -416.52089644 energy(sigma->0) = -416.51694590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10788
total energy-change (2. order) :-0.3286973E+00 (-0.2182956E-02)
number of electron 674.0000011 magnetization 2.6724562
augmentation part 200.2126556 magnetization 2.1543932
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.077618 electrons x Angstroem
Tr[quadrupol] -14245.921107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction -0.161120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10723E+00 rms(broyden)= 0.10722E+00
rms(prec ) = 0.11255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
21.8036 2.3652 2.3652 2.2009 2.2009 1.4959 1.0819 1.0819 0.8005 0.8005
0.5877 0.5877 0.5873 0.5873 0.1016 0.4017 0.3268 0.3268 0.3487 0.3093
0.2615 0.2572 0.2460 0.2078 0.1938 0.1682 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49108698
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406215.60148511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20663982
PAW double counting = 61573.14180533 -59951.57266122
entropy T*S EENTRO = 0.00285434
eigenvalues EBANDS = -2446.06217210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84366790 eV
energy without entropy = -416.84652224 energy(sigma->0) = -416.84461935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) :-0.2112434E+00 (-0.1074246E-02)
number of electron 674.0000011 magnetization 2.0277884
augmentation part 200.2408135 magnetization 1.7367799
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.031270 electrons x Angstroem
Tr[quadrupol] -14245.419555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.277767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90198E-01 rms(broyden)= 0.90195E-01
rms(prec ) = 0.98731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
22.2304 2.4618 2.4618 2.1327 2.1327 1.4878 1.1503 1.1503 0.8176 0.8176
0.5983 0.5983 0.5607 0.5607 0.5324 0.1016 0.3268 0.3268 0.3596 0.3127
0.2943 0.2558 0.2481 0.2428 0.2077 0.1938 0.1682 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.37458721
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406199.75974203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89187706
PAW double counting = 61578.69382628 -59957.33643091
entropy T*S EENTRO = 0.00096092
eigenvalues EBANDS = -2460.47025395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05491135 eV
energy without entropy = -417.05587226 energy(sigma->0) = -417.05523165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) :-0.1223989E+00 (-0.6896217E-03)
number of electron 674.0000011 magnetization 0.9711572
augmentation part 200.2520528 magnetization 0.8171515
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.007387 electrons x Angstroem
Tr[quadrupol] -14245.090136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.434108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88447E-01 rms(broyden)= 0.88445E-01
rms(prec ) = 0.10095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
22.7326 2.6305 2.6305 2.0313 2.0313 1.4158 1.2900 1.2900 0.8301 0.8301
0.6471 0.6471 0.6119 0.5672 0.5672 0.1016 0.3267 0.3267 0.3936 0.3585
0.3104 0.2711 0.2557 0.2476 0.2078 0.1938 0.1682 0.1723 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21827379
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406188.74975426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71465374
PAW double counting = 61581.93480525 -59960.68018158
entropy T*S EENTRO = 0.00017475
eigenvalues EBANDS = -2472.16554597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17731020 eV
energy without entropy = -417.17748495 energy(sigma->0) = -417.17736845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11387
total energy-change (2. order) :-0.1144290E+00 (-0.1277560E-02)
number of electron 674.0000011 magnetization 0.4618828
augmentation part 200.2561026 magnetization 0.5267806
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.009420 electrons x Angstroem
Tr[quadrupol] -14244.464600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.609790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80091E-01 rms(broyden)= 0.80088E-01
rms(prec ) = 0.84826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
23.1288 2.6718 2.6718 1.9541 1.9541 1.5278 1.5278 1.4129 0.8435 0.8435
0.7195 0.7195 0.6638 0.5817 0.5817 0.5255 0.1016 0.3268 0.3268 0.3690
0.3287 0.3043 0.2592 0.2546 0.2467 0.2078 0.1938 0.1723 0.1682 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04259066
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406170.54226098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52071401
PAW double counting = 61589.35050186 -59968.22456170
entropy T*S EENTRO = -0.00071503
eigenvalues EBANDS = -2489.98827205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29173917 eV
energy without entropy = -417.29102414 energy(sigma->0) = -417.29150083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11180
total energy-change (2. order) :-0.9994667E-01 (-0.9767833E-03)
number of electron 674.0000011 magnetization 0.3321191
augmentation part 200.2469818 magnetization 0.4851164
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.020724 electrons x Angstroem
Tr[quadrupol] -14244.048555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.341529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66062E-01 rms(broyden)= 0.66061E-01
rms(prec ) = 0.70116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
23.4474 2.7862 2.7862 2.4057 1.9617 1.9617 1.3551 0.9906 0.9906 0.9544
0.9544 0.6678 0.6678 0.5763 0.5763 0.5947 0.1016 0.3267 0.3267 0.3823
0.3537 0.3127 0.2987 0.2556 0.2556 0.2468 0.2078 0.1938 0.1723 0.1682
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.31084167
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406159.97985568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42086820
PAW double counting = 61576.68238278 -59955.37631722
entropy T*S EENTRO = -0.00026451
eigenvalues EBANDS = -2499.99960515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39168584 eV
energy without entropy = -417.39142133 energy(sigma->0) = -417.39159767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.9291927E-01 (-0.8728588E-03)
number of electron 674.0000011 magnetization 0.1907876
augmentation part 200.2361768 magnetization 0.3388828
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.026039 electrons x Angstroem
Tr[quadrupol] -14243.774830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.607890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60007E-01 rms(broyden)= 0.60005E-01
rms(prec ) = 0.64644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
23.7177 3.3177 2.4530 2.4530 1.9965 1.9965 1.5419 1.1208 1.1208 0.9212
0.9212 0.6846 0.6846 0.5741 0.5741 0.6102 0.4720 0.1016 0.3268 0.3268
0.3756 0.3435 0.3070 0.2750 0.2569 0.2491 0.2464 0.2078 0.1938 0.1723
0.1682 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.04447334
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406152.77859640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35832539
PAW double counting = 61560.27105455 -59938.71512348
entropy T*S EENTRO = -0.00029702
eigenvalues EBANDS = -2507.21470556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48460511 eV
energy without entropy = -417.48430810 energy(sigma->0) = -417.48450611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.5278204E-01 (-0.5475446E-03)
number of electron 674.0000011 magnetization 0.0926159
augmentation part 200.2353291 magnetization 0.2367770
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.031565 electrons x Angstroem
Tr[quadrupol] -14243.497814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.854891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59689E-01 rms(broyden)= 0.59689E-01
rms(prec ) = 0.64820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
23.8477 4.0417 2.3319 2.3319 2.0093 2.0093 1.6311 1.1916 1.1916 0.9292
0.9292 0.6992 0.6992 0.5775 0.5775 0.6178 0.5329 0.1016 0.3268 0.3268
0.3757 0.3452 0.3162 0.3057 0.2610 0.2526 0.2484 0.2078 0.1938 0.2231
0.1723 0.1682 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79746320
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406144.48885668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28732911
PAW double counting = 61565.13756961 -59943.59923397
entropy T*S EENTRO = -0.00028516
eigenvalues EBANDS = -2515.22163734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53738715 eV
energy without entropy = -417.53710199 energy(sigma->0) = -417.53729210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.2294017E-01 (-0.4792203E-03)
number of electron 674.0000011 magnetization 0.0511915
augmentation part 200.2353167 magnetization 0.1868255
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.041100 electrons x Angstroem
Tr[quadrupol] -14243.278766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -2.292583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52533E-01 rms(broyden)= 0.52532E-01
rms(prec ) = 0.55624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
23.8615 4.6808 2.4547 2.4547 1.9967 1.9967 1.5813 1.2475 1.2475 0.9534
0.9534 0.7258 0.7258 0.5799 0.5799 0.6211 0.6131 0.1016 0.4232 0.3853
0.3268 0.3268 0.3469 0.3076 0.2785 0.2550 0.2520 0.2460 0.2078 0.1938
0.1682 0.1657 0.1723 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35975090
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406138.13041698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25137075
PAW double counting = 61567.75416258 -59946.21946165
entropy T*S EENTRO = -0.00053636
eigenvalues EBANDS = -2521.12546062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56032732 eV
energy without entropy = -417.55979096 energy(sigma->0) = -417.56014854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11744
total energy-change (2. order) :-0.4214852E-01 (-0.6225033E-03)
number of electron 674.0000011 magnetization 0.1058695
augmentation part 200.2345678 magnetization 0.2147920
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.056650 electrons x Angstroem
Tr[quadrupol] -14243.073830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -2.990976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36946E-01 rms(broyden)= 0.36945E-01
rms(prec ) = 0.39359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
23.7756 5.5651 2.6357 2.6357 1.9835 1.9835 1.4254 1.4254 1.3498 0.9890
0.9890 0.7548 0.7548 0.5845 0.5845 0.6415 0.6415 0.5166 0.1016 0.3268
0.3268 0.3757 0.3757 0.3381 0.3087 0.2719 0.2557 0.2490 0.2452 0.2078
0.1938 0.1723 0.1653 0.1683 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.66131318
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406132.55134517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21202151
PAW double counting = 61564.14832812 -59942.53837544
entropy T*S EENTRO = -0.00045409
eigenvalues EBANDS = -2526.08422801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60247584 eV
energy without entropy = -417.60202175 energy(sigma->0) = -417.60232448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12227
total energy-change (2. order) :-0.9110432E-01 (-0.8484130E-03)
number of electron 674.0000011 magnetization 0.0774784
augmentation part 200.2316389 magnetization 0.1288176
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.074397 electrons x Angstroem
Tr[quadrupol] -14242.882385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction -3.705984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20374E-01 rms(broyden)= 0.20373E-01
rms(prec ) = 0.21932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
23.8202 7.2227 2.6744 2.6744 1.9697 1.9697 1.7619 1.7619 1.1438 1.0216
1.0216 0.7332 0.7332 0.7483 0.7483 0.5814 0.5814 0.5859 0.4800 0.1016
0.4004 0.3268 0.3268 0.3548 0.3170 0.3060 0.2681 0.2558 0.2492 0.2441
0.2078 0.1938 0.1723 0.1652 0.1682 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94623709
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406127.72482647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14344986
PAW double counting = 61555.60836369 -59933.85183461
entropy T*S EENTRO = -0.00033042
eigenvalues EBANDS = -2530.36490336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69358016 eV
energy without entropy = -417.69324973 energy(sigma->0) = -417.69347002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11745
total energy-change (2. order) :-0.1000336E+00 (-0.5177334E-03)
number of electron 674.0000011 magnetization -0.0130143
augmentation part 200.2286083 magnetization 0.0124353
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.089387 electrons x Angstroem
Tr[quadrupol] -14242.779156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -3.919317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17788E-01 rms(broyden)= 0.17787E-01
rms(prec ) = 0.20477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5986
24.0157 8.8813 2.6325 2.6325 1.9556 1.9556 1.9392 1.9392 1.0549 1.0549
1.0534 0.8504 0.8504 0.7279 0.7279 0.5823 0.5823 0.5931 0.5361 0.1016
0.4088 0.3268 0.3268 0.3745 0.3441 0.3097 0.3006 0.2661 0.2554 0.2496
0.2440 0.2078 0.1938 0.1723 0.1652 0.1682 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73283286
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406124.64875596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05112894
PAW double counting = 61557.11283208 -59935.32929612
entropy T*S EENTRO = -0.00023315
eigenvalues EBANDS = -2533.26238648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79361376 eV
energy without entropy = -417.79338061 energy(sigma->0) = -417.79353604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11362
total energy-change (2. order) :-0.8466437E-01 (-0.2668568E-03)
number of electron 674.0000011 magnetization -0.0323855
augmentation part 200.2296378 magnetization -0.0071632
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.097989 electrons x Angstroem
Tr[quadrupol] -14242.706472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -4.004105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13367E-01 rms(broyden)= 0.13367E-01
rms(prec ) = 0.15846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6198
24.1258 10.1892 2.7509 2.7509 2.2814 1.9550 1.9550 1.4999 1.1429 1.1429
1.1260 0.8725 0.8725 0.7489 0.7489 0.5831 0.5831 0.6486 0.5768 0.4869
0.1016 0.3931 0.3268 0.3268 0.3562 0.3283 0.3076 0.2839 0.2639 0.2557
0.2492 0.2438 0.2078 0.1938 0.1723 0.1652 0.1682 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64799775
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406122.30435479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96216704
PAW double counting = 61562.55674846 -59940.81041913
entropy T*S EENTRO = -0.00016702
eigenvalues EBANDS = -2535.48051450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87827813 eV
energy without entropy = -417.87811112 energy(sigma->0) = -417.87822246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.5152682E-01 (-0.8362270E-04)
number of electron 674.0000011 magnetization 0.0069757
augmentation part 200.2315836 magnetization 0.0275538
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.103484 electrons x Angstroem
Tr[quadrupol] -14242.692899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000313 eV
added-field ion interaction -3.919894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93146E-02 rms(broyden)= 0.93143E-02
rms(prec ) = 0.10904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6230
24.0575 11.0413 2.8689 2.8689 2.4123 1.9640 1.9640 1.3290 1.3290 1.1257
1.1257 0.8973 0.8278 0.8278 0.7517 0.7517 0.5830 0.5830 0.5544 0.5544
0.1016 0.3268 0.3268 0.4011 0.3850 0.3539 0.3232 0.3051 0.2726 0.2603
0.2546 0.2495 0.2439 0.2078 0.1938 0.1723 0.1652 0.1682 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73217584
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406121.51846431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90893902
PAW double counting = 61565.74823794 -59944.03030375
entropy T*S EENTRO = -0.00017494
eigenvalues EBANDS = -2536.32047882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92980495 eV
energy without entropy = -417.92963001 energy(sigma->0) = -417.92974664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10748
total energy-change (2. order) :-0.2710168E-01 (-0.3538959E-04)
number of electron 674.0000011 magnetization 0.0483155
augmentation part 200.2332722 magnetization 0.0539383
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.108596 electrons x Angstroem
Tr[quadrupol] -14242.708887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction -3.789542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57421E-02 rms(broyden)= 0.57417E-02
rms(prec ) = 0.64066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
23.9581 11.4752 2.9503 2.9503 2.5078 1.9697 1.9697 1.4876 1.4876 1.1198
1.0219 1.0219 0.8436 0.8436 0.7358 0.7358 0.5830 0.5830 0.5737 0.5737
0.4638 0.1016 0.3268 0.3268 0.3901 0.3649 0.3459 0.3058 0.3058 0.2078
0.2696 0.2559 0.2559 0.2437 0.2485 0.1938 0.1723 0.1652 0.1682 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86249624
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406121.68002722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88342705
PAW double counting = 61567.83609001 -59946.14000889
entropy T*S EENTRO = -0.00016739
eigenvalues EBANDS = -2536.26898049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.95690663 eV
energy without entropy = -417.95673924 energy(sigma->0) = -417.95685083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9471
total energy-change (2. order) :-0.6953007E-02 (-0.1060347E-04)
number of electron 674.0000011 magnetization 0.0528897
augmentation part 200.2339437 magnetization 0.0465429
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.112647 electrons x Angstroem
Tr[quadrupol] -14242.741281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -3.594781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45226E-02 rms(broyden)= 0.45224E-02
rms(prec ) = 0.51328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
23.9629 11.6172 2.9920 2.9920 2.5455 1.9696 1.9696 1.5583 1.5583 1.1699
1.0393 1.0393 0.8524 0.8524 0.7284 0.7284 0.5832 0.5832 0.5921 0.5019
0.5019 0.4898 0.1016 0.3995 0.3268 0.3268 0.3598 0.3297 0.3086 0.2972
0.2078 0.2675 0.2562 0.2438 0.2517 0.2482 0.1938 0.1723 0.1652 0.1682
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05723106
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406122.36937009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87874226
PAW double counting = 61568.81593966 -59947.13546452
entropy T*S EENTRO = -0.00018233
eigenvalues EBANDS = -2535.76101975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96385964 eV
energy without entropy = -417.96367731 energy(sigma->0) = -417.96379886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8016
total energy-change (2. order) :-0.2177178E-02 (-0.3832118E-05)
number of electron 674.0000011 magnetization 0.0264805
augmentation part 200.2341372 magnetization 0.0179035
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.115133 electrons x Angstroem
Tr[quadrupol] -14242.771152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000388 eV
added-field ion interaction -3.330609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36754E-02 rms(broyden)= 0.36752E-02
rms(prec ) = 0.43401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6017
24.0380 11.7935 3.0827 3.0827 2.5156 1.9682 1.9682 1.6671 1.6671 1.2722
1.1110 1.1110 0.8858 0.8858 0.7446 0.7446 0.6632 0.6632 0.5838 0.5838
0.6161 0.5033 0.1016 0.4028 0.3268 0.3268 0.3710 0.3472 0.3218 0.3054
0.2816 0.2078 0.1938 0.2646 0.2557 0.2500 0.2436 0.2457 0.1723 0.1682
0.1678 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.32138668
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406122.91217627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87806731
PAW double counting = 61568.68809494 -59947.01504624
entropy T*S EENTRO = -0.00021629
eigenvalues EBANDS = -2535.47641101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96603682 eV
energy without entropy = -417.96582052 energy(sigma->0) = -417.96596472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7703
total energy-change (2. order) :-0.1911533E-02 (-0.3082215E-05)
number of electron 674.0000011 magnetization 0.0182378
augmentation part 200.2344379 magnetization 0.0143422
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.117300 electrons x Angstroem
Tr[quadrupol] -14242.799685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -3.043321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25957E-02 rms(broyden)= 0.25955E-02
rms(prec ) = 0.29343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
24.0231 11.9033 3.0594 3.0594 2.3944 1.9671 1.9671 1.8311 1.5998 1.5182
1.1490 1.1490 0.9240 0.9240 0.7426 0.7426 0.6652 0.6652 0.6425 0.5840
0.5840 0.5638 0.1016 0.4361 0.3268 0.3268 0.3898 0.3753 0.3471 0.3155
0.3057 0.2078 0.1938 0.2769 0.2642 0.2556 0.2497 0.2444 0.2430 0.1723
0.1682 0.1678 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60865944
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406123.45156752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87703465
PAW double counting = 61567.75744207 -59946.09082009
entropy T*S EENTRO = -0.00022485
eigenvalues EBANDS = -2535.21873610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96794835 eV
energy without entropy = -417.96772350 energy(sigma->0) = -417.96787340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7081
total energy-change (2. order) :-0.8504748E-03 (-0.1573355E-05)
number of electron 674.0000011 magnetization 0.0076590
augmentation part 200.2340793 magnetization 0.0051797
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.119155 electrons x Angstroem
Tr[quadrupol] -14242.846558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -2.380427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17828E-02 rms(broyden)= 0.17825E-02
rms(prec ) = 0.19975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
24.0276 11.9541 3.0766 3.0766 2.3719 2.3719 1.9668 1.9668 1.4796 1.4796
1.1025 1.1025 0.9853 0.9853 0.7719 0.7719 0.7470 0.7470 0.5834 0.5834
0.6267 0.6267 0.4840 0.1016 0.3954 0.3954 0.3268 0.3268 0.3504 0.3385
0.3118 0.3051 0.2078 0.1938 0.2752 0.2635 0.2555 0.2495 0.2445 0.2426
0.1723 0.1652 0.1682 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27154048
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406123.99308624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87821751
PAW double counting = 61566.98220103 -59945.31764133
entropy T*S EENTRO = -0.00023182
eigenvalues EBANDS = -2535.34006252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96879882 eV
energy without entropy = -417.96856700 energy(sigma->0) = -417.96872155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6646
total energy-change (2. order) :-0.6467600E-03 (-0.8938216E-06)
number of electron 674.0000011 magnetization 0.0037696
augmentation part 200.2338791 magnetization 0.0036683
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.123024 electrons x Angstroem
Tr[quadrupol] -14242.606341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction -7.229439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31012E-02 rms(broyden)= 0.31010E-02
rms(prec ) = 0.44792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6076
23.8687 11.9721 3.4182 2.4632 1.9256 1.9256 2.0942 2.0942 1.1649 1.1649
0.9514 0.9514 0.9706 0.7395 0.7395 0.6325 0.6325 0.6168 0.1005 0.4600
0.4518 0.3753 0.3597 0.3597 0.3514 0.1722 0.1654 0.1682 0.1682 0.1940
0.2076 0.3140 0.2984 0.2984 0.2740 0.2671 0.2544 0.2432 0.2447 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.42250108
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406124.40086482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87852778
PAW double counting = 61566.70292854 -59945.04425575
entropy T*S EENTRO = -0.00025700
eigenvalues EBANDS = -2530.07828948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96944558 eV
energy without entropy = -417.96918859 energy(sigma->0) = -417.96935992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6541
total energy-change (2. order) :-0.4341396E-03 (-0.6145494E-06)
number of electron 674.0000011 magnetization 0.0033986
augmentation part 200.2339434 magnetization 0.0039030
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.126285 electrons x Angstroem
Tr[quadrupol] -14242.494202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -9.681825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32342E-02 rms(broyden)= 0.32341E-02
rms(prec ) = 0.47428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5935
23.8702 12.0182 3.6028 1.9259 1.9259 2.4707 2.1171 2.1171 1.2258 1.2258
1.0673 1.0673 0.8823 0.7631 0.7631 0.6648 0.6648 0.6343 0.5047 0.1112
0.4310 0.3950 0.3599 0.3599 0.3577 0.1654 0.1682 0.1682 0.1721 0.1939
0.2078 0.3230 0.3117 0.2988 0.2761 0.2647 0.2647 0.2546 0.2491 0.2454
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.97009208
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406124.64763661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87883716
PAW double counting = 61566.55780548 -59944.90149713
entropy T*S EENTRO = -0.00024794
eigenvalues EBANDS = -2527.37749684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96987972 eV
energy without entropy = -417.96963179 energy(sigma->0) = -417.96979708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5739
total energy-change (2. order) :-0.2678861E-03 (-0.3844549E-06)
number of electron 674.0000011 magnetization 0.0038801
augmentation part 200.2340504 magnetization 0.0042177
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.127507 electrons x Angstroem
Tr[quadrupol] -14242.440877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction -10.916843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14400E-02 rms(broyden)= 0.14397E-02
rms(prec ) = 0.20369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5742
23.8693 12.0257 3.7020 2.4962 1.9182 1.9182 2.0813 2.0813 1.4840 1.1459
1.1459 0.9543 0.9543 0.8789 0.7214 0.7214 0.6213 0.5874 0.5874 0.4448
0.4448 0.0838 0.3889 0.3889 0.3553 0.3450 0.1653 0.1682 0.1682 0.1721
0.3167 0.1939 0.2078 0.3023 0.2924 0.2759 0.2555 0.2468 0.2468 0.2487
0.2433 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.73506421
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406124.82634234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87922093
PAW double counting = 61566.46656623 -59944.81108239
entropy T*S EENTRO = -0.00024786
eigenvalues EBANDS = -2525.96359046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97014761 eV
energy without entropy = -417.96989975 energy(sigma->0) = -417.97006499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6218
total energy-change (2. order) :-0.1658722E-03 (-0.3384968E-06)
number of electron 674.0000011 magnetization -0.0002375
augmentation part 200.2339025 magnetization 0.0000564
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.127907 electrons x Angstroem
Tr[quadrupol] -14242.427700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction -11.332637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71765E-03 rms(broyden)= 0.71702E-03
rms(prec ) = 0.84881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
23.8574 11.9938 3.8058 2.6250 1.9265 1.9265 2.3029 1.8347 1.8347 1.1494
1.1494 0.9499 0.9499 0.8888 0.6960 0.6960 0.5661 0.5661 0.6366 0.5581
0.5581 0.0686 0.4115 0.3937 0.3561 0.3432 0.3331 0.1653 0.1682 0.1682
0.1721 0.1939 0.2078 0.3093 0.3069 0.2755 0.2663 0.2663 0.2619 0.2548
0.2494 0.2433 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.31926802
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406125.09254101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88023750
PAW double counting = 61566.23057343 -59944.57473869
entropy T*S EENTRO = -0.00024152
eigenvalues EBANDS = -2525.28313528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97031348 eV
energy without entropy = -417.97007197 energy(sigma->0) = -417.97023298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4877
total energy-change (2. order) :-0.1226094E-03 (-0.1532287E-06)
number of electron 674.0000011 magnetization -0.0023296
augmentation part 200.2337941 magnetization -0.0009852
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.128114 electrons x Angstroem
Tr[quadrupol] -14242.430892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000480 eV
added-field ion interaction -11.351041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97318E-03 rms(broyden)= 0.97284E-03
rms(prec ) = 0.13853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
23.8734 11.9628 3.9351 2.6765 2.3458 1.9199 1.9199 1.8835 1.8835 1.1765
1.1765 0.9788 0.9788 0.9310 0.7444 0.7444 0.7050 0.7050 0.6404 0.5759
0.5759 0.0655 0.4299 0.3912 0.3758 0.3562 0.3436 0.1653 0.1682 0.1682
0.1721 0.3241 0.1939 0.2079 0.3097 0.2994 0.2758 0.2685 0.2685 0.2548
0.2497 0.2471 0.2431 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.30086207
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406125.30612764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88094680
PAW double counting = 61565.99708576 -59944.34103352
entropy T*S EENTRO = -0.00024285
eigenvalues EBANDS = -2525.05219078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97043609 eV
energy without entropy = -417.97019324 energy(sigma->0) = -417.97035514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) :-0.9404423E-04 (-0.6190945E-07)
number of electron 674.0000011 magnetization 0.0005758
augmentation part 200.2337993 magnetization 0.0023195
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.128223 electrons x Angstroem
Tr[quadrupol] -14242.449188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction -10.978142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59951E-03 rms(broyden)= 0.59899E-03
rms(prec ) = 0.83378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
19.6336 11.7011 3.9412 2.3912 2.3912 1.9199 1.9199 1.7503 1.2619 1.2619
0.9457 0.9457 0.8304 0.7624 0.6887 0.6887 0.6232 0.0347 0.5408 0.4757
0.4757 0.3943 0.3746 0.3499 0.1653 0.1720 0.1680 0.1685 0.1939 0.3310
0.3136 0.3060 0.2982 0.2266 0.2740 0.2649 0.2426 0.2464 0.2464 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.67376018
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406125.41540488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88124199
PAW double counting = 61565.94795421 -59944.29224190
entropy T*S EENTRO = -0.00024189
eigenvalues EBANDS = -2525.31586191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97053014 eV
energy without entropy = -417.97028824 energy(sigma->0) = -417.97044950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.1182863E-03 (-0.1274510E-06)
number of electron 674.0000011 magnetization 0.0019099
augmentation part 200.2337171 magnetization 0.0027572
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.128452 electrons x Angstroem
Tr[quadrupol] -14242.466808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction -10.614438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29084E-03 rms(broyden)= 0.28974E-03
rms(prec ) = 0.31753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
19.6303 11.7945 3.9895 2.4926 2.4926 1.9079 1.9079 1.7299 1.2618 1.2618
0.9349 0.9349 0.8838 0.8023 0.7091 0.7091 0.0301 0.6232 0.5905 0.4763
0.4763 0.4054 0.3865 0.1653 0.1719 0.1685 0.1680 0.1939 0.3608 0.3480
0.3297 0.3171 0.3026 0.2898 0.2266 0.2736 0.2647 0.2426 0.2463 0.2463
0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.03746222
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406125.56033539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88172270
PAW double counting = 61565.98637486 -59944.33100967
entropy T*S EENTRO = -0.00024476
eigenvalues EBANDS = -2525.53488245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97064842 eV
energy without entropy = -417.97040367 energy(sigma->0) = -417.97056684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1309728E-03 (-0.7439972E-07)
number of electron 674.0000011 magnetization 0.0006901
augmentation part 200.2336682 magnetization 0.0010983
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.128340 electrons x Angstroem
Tr[quadrupol] -14242.484898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000482 eV
added-field ion interaction -10.222311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40319E-03 rms(broyden)= 0.40242E-03
rms(prec ) = 0.56122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
19.5267 11.7818 4.0024 2.7794 2.4044 1.9510 1.9510 1.7849 1.1980 1.1105
1.1105 0.9461 0.9461 0.8357 0.7391 0.7391 0.0324 0.6266 0.6266 0.4885
0.4885 0.4852 0.4033 0.3754 0.1653 0.1717 0.1679 0.1685 0.1935 0.3490
0.3440 0.3230 0.3230 0.3023 0.2244 0.2874 0.2735 0.2646 0.2426 0.2463
0.2463 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.42959016
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406125.62259584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88182306
PAW double counting = 61565.98961035 -59944.33427159
entropy T*S EENTRO = -0.00024233
eigenvalues EBANDS = -2525.86495728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97077939 eV
energy without entropy = -417.97053707 energy(sigma->0) = -417.97069862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3053
total energy-change (2. order) :-0.1127307E-03 (-0.3074671E-07)
number of electron 674.0000011 magnetization -0.0013320
augmentation part 200.2336799 magnetization -0.0006887
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.128198 electrons x Angstroem
Tr[quadrupol] -14242.501260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction -9.828459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19217E-03 rms(broyden)= 0.19056E-03
rms(prec ) = 0.22893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
19.6687 11.7755 4.3004 3.0812 2.3542 1.9226 1.9226 1.9376 1.5198 1.2241
1.2241 0.9849 0.9849 0.8121 0.7227 0.7227 0.6433 0.6433 0.6315 0.0258
0.4827 0.4827 0.4201 0.3807 0.3730 0.1653 0.1718 0.1679 0.1685 0.1935
0.2219 0.3430 0.3259 0.3259 0.3022 0.2899 0.2899 0.2734 0.2645 0.2500
0.2420 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.82344313
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406125.62688680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88164315
PAW double counting = 61565.99516009 -59944.33981563
entropy T*S EENTRO = -0.00024560
eigenvalues EBANDS = -2526.25445454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97089213 eV
energy without entropy = -417.97064653 energy(sigma->0) = -417.97081026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3869
total energy-change (2. order) :-0.1420935E-03 (-0.7653517E-07)
number of electron 674.0000011 magnetization -0.0009617
augmentation part 200.2336916 magnetization -0.0000250
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.128087 electrons x Angstroem
Tr[quadrupol] -14242.516896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000480 eV
added-field ion interaction -9.437808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17666E-03 rms(broyden)= 0.17490E-03
rms(prec ) = 0.19045E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
19.8273 11.7953 4.4415 3.3335 1.8963 1.8963 2.3172 2.1677 1.4347 1.1799
1.1799 1.0360 1.0360 0.8740 0.8182 0.6966 0.6966 0.6189 0.6189 0.0259
0.4970 0.4970 0.4572 0.3990 0.3990 0.3749 0.1653 0.1716 0.1680 0.1685
0.1931 0.2167 0.3465 0.3397 0.3187 0.3029 0.2853 0.2853 0.2745 0.2645
0.2501 0.2427 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.21409478
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406125.64963226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88147447
PAW double counting = 61565.98818963 -59944.33284892
entropy T*S EENTRO = -0.00024316
eigenvalues EBANDS = -2526.62233283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97103422 eV
energy without entropy = -417.97079106 energy(sigma->0) = -417.97095316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2939
total energy-change (2. order) :-0.6244344E-04 (-0.2060753E-07)
number of electron 674.0000011 magnetization -0.0006696
augmentation part 200.2336962 magnetization 0.0000528
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.127924 electrons x Angstroem
Tr[quadrupol] -14242.534355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction -9.044092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14934E-03 rms(broyden)= 0.14727E-03
rms(prec ) = 0.15514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
12.1235 4.3149 4.3149 3.5456 2.3217 2.3217 1.8739 1.3763 1.3763 1.1182
1.1182 1.0617 0.8240 0.7511 0.7511 0.0248 0.6157 0.6157 0.5633 0.5633
0.4810 0.4406 0.3859 0.1716 0.1653 0.1685 0.1678 0.3555 0.3446 0.3446
0.3093 0.3093 0.2950 0.2755 0.2704 0.2575 0.2394 0.2426 0.2455 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.60781228
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406125.67064986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88144849
PAW double counting = 61566.01159958 -59944.35627525
entropy T*S EENTRO = -0.00024436
eigenvalues EBANDS = -2526.99505162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97109666 eV
energy without entropy = -417.97085230 energy(sigma->0) = -417.97101521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.6732284E-04 (-0.3005728E-07)
number of electron 674.0000011 magnetization -0.0007147
augmentation part 200.2336983 magnetization -0.0002091
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.127689 electrons x Angstroem
Tr[quadrupol] -14242.570555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000477 eV
added-field ion interaction -8.265532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15148E-03 rms(broyden)= 0.14944E-03
rms(prec ) = 0.17553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
12.1292 4.3962 4.3962 3.7698 2.5335 2.3295 1.9461 1.3778 1.3778 1.3670
1.0411 0.9826 0.9826 0.7386 0.6769 0.6769 0.0275 0.6295 0.6295 0.5580
0.4662 0.4452 0.1716 0.1653 0.1686 0.1678 0.3856 0.3744 0.3520 0.3520
0.3212 0.3176 0.3005 0.2916 0.2715 0.2715 0.2394 0.2542 0.2424 0.2456
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.38637402
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406125.68570785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88140331
PAW double counting = 61566.01614773 -59944.36072143
entropy T*S EENTRO = -0.00024400
eigenvalues EBANDS = -2527.75867984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97116399 eV
energy without entropy = -417.97091999 energy(sigma->0) = -417.97108265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2862
total energy-change (2. order) :-0.3715453E-04 (-0.2010969E-07)
number of electron 674.0000011 magnetization -0.0005644
augmentation part 200.2336987 magnetization -0.0001327
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.127586 electrons x Angstroem
Tr[quadrupol] -14242.607604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction -7.497536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13727E-03 rms(broyden)= 0.13501E-03
rms(prec ) = 0.16331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
12.1334 4.6006 4.6006 3.9662 2.7241 2.3471 1.9835 1.3870 1.3870 1.4410
1.1657 0.9744 0.9744 0.7152 0.7152 0.7441 0.0296 0.6239 0.6239 0.5581
0.4574 0.4574 0.4249 0.1718 0.1653 0.1683 0.1674 0.3828 0.3540 0.3540
0.3381 0.3134 0.3134 0.2219 0.2913 0.2708 0.2708 0.2593 0.2593 0.2425
0.2466 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.15437061
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406125.69950449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88139922
PAW double counting = 61566.00347358 -59944.34799407
entropy T*S EENTRO = -0.00024302
eigenvalues EBANDS = -2528.51296703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97120114 eV
energy without entropy = -417.97095812 energy(sigma->0) = -417.97112013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3055
total energy-change (2. order) :-0.3095904E-04 (-0.3044925E-07)
number of electron 674.0000011 magnetization -0.0005458
augmentation part 200.2336819 magnetization -0.0002037
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.127548 electrons x Angstroem
Tr[quadrupol] -14242.644780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction -6.734226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75463E-04 rms(broyden)= 0.71275E-04
rms(prec ) = 0.76119E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
12.1427 5.6705 4.2186 4.2186 2.8485 2.3508 1.9844 1.3785 1.3785 1.5525
1.1827 1.0437 1.0437 0.7727 0.7727 0.7411 0.6276 0.6123 0.6123 0.0325
0.5507 0.4528 0.4528 0.4392 0.3779 0.1653 0.1678 0.1691 0.1712 0.1961
0.3519 0.3519 0.3187 0.3118 0.3118 0.2916 0.2719 0.2719 0.2530 0.2426
0.2448 0.2464 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.91768087
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406125.71152056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88141852
PAW double counting = 61566.00020291 -59944.34470362
entropy T*S EENTRO = -0.00024443
eigenvalues EBANDS = -2529.26432986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97123210 eV
energy without entropy = -417.97098767 energy(sigma->0) = -417.97115062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) :-0.1570181E-04 (-0.1487677E-07)
number of electron 674.0000011 magnetization -0.0000746
augmentation part 200.2336801 magnetization 0.0002063
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.127515 electrons x Angstroem
Tr[quadrupol] -14242.701797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction -5.591078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68001E-04 rms(broyden)= 0.63327E-04
rms(prec ) = 0.70111E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
12.1485 6.7561 4.1774 4.1774 2.9161 2.3496 2.0185 1.7036 1.3669 1.3669
1.2629 1.0279 1.0279 0.9376 0.7497 0.7021 0.7021 0.6369 0.6369 0.0327
0.5557 0.4997 0.4450 0.4450 0.3815 0.1781 0.1723 0.1653 0.1684 0.1670
0.3549 0.3467 0.3323 0.3165 0.3100 0.2909 0.2740 0.2718 0.2718 0.2370
0.2532 0.2441 0.2455 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06082910
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406125.71562972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88142486
PAW double counting = 61566.00432640 -59944.34884647
entropy T*S EENTRO = -0.00024496
eigenvalues EBANDS = -2530.40337109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97124780 eV
energy without entropy = -417.97100284 energy(sigma->0) = -417.97116615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2523
total energy-change (2. order) :-0.9137133E-05 (-0.1064033E-07)
number of electron 674.0000011 magnetization -0.0000746
augmentation part 200.2336801 magnetization 0.0002063
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.127535 electrons x Angstroem
Tr[quadrupol] -14242.759211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction -4.450430 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.20147750
Ewald energy TEWEN = 356211.59963076
-Hartree energ DENC = -406125.72272404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88147138
PAW double counting = 61566.00927712 -59944.35381207
entropy T*S EENTRO = -0.00024465
eigenvalues EBANDS = -2531.53696624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97125694 eV
energy without entropy = -417.97101229 energy(sigma->0) = -417.97117539
--------------------------------------------------------------------------------------------------------
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 -73.8322 2 -73.8352 3 -73.8465 4 -73.8524 5 -73.8164
6 -73.8169 7 -73.8246 8 -73.8218 9 -73.8601 10 -73.8316
11 -73.8495 12 -73.8318 13 -73.8438 14 -73.8476 15 -73.8489
16 -73.8286 17 -74.3610 18 -74.3613 19 -74.3440 20 -74.3329
21 -74.3649 22 -74.3605 23 -74.3434 24 -74.3597 25 -74.3296
26 -74.3553 27 -74.3540 28 -74.3614 29 -74.3676 30 -74.3701
31 -74.3656 32 -74.3306 33 -74.3639 34 -74.3510 35 -74.3614
36 -74.3616 37 -74.3638 38 -74.3522 39 -74.3571 40 -74.3663
41 -74.3336 42 -74.3484 43 -74.3457 44 -74.3344 45 -74.3266
46 -74.3515 47 -74.3744 48 -74.3526 49 -73.8456 50 -73.8628
51 -73.8670 52 -73.8697 53 -74.1886 54 -73.8213 55 -73.8548
56 -73.8670 57 -73.8731 58 -73.8510 59 -73.8512 60 -73.8412
61 -73.8684 62 -73.8383 63 -73.8172 64 -73.8648 65 -40.1039
66 -39.7774 67 -39.4798 68 -40.6839 69 -76.8143 70 -77.0823
71 -76.9252 72 -75.9024 73 -95.1084
E-fermi : -0.1938 XC(G=0): -5.1123 alpha+bet : -5.3904
Fermi energy: -0.1937599482
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4844 1.00000
2 -21.4725 1.00000
3 -21.0013 1.00000
4 -20.5185 1.00000
5 -12.6694 1.00000
6 -9.7836 1.00000
7 -9.7634 1.00000
8 -9.3780 1.00000
9 -8.4375 1.00000
10 -7.9576 1.00000
11 -7.9424 1.00000
12 -7.9395 1.00000
13 -7.9344 1.00000
14 -7.9329 1.00000
15 -7.9301 1.00000
16 -7.6684 1.00000
17 -7.3067 1.00000
18 -7.2580 1.00000
19 -7.0994 1.00000
20 -7.0092 1.00000
21 -7.0050 1.00000
22 -6.9951 1.00000
23 -6.9288 1.00000
24 -6.8673 1.00000
25 -6.8649 1.00000
26 -6.8629 1.00000
27 -6.8574 1.00000
28 -6.8547 1.00000
29 -6.8512 1.00000
30 -6.8472 1.00000
31 -6.8386 1.00000
32 -6.5847 1.00000
33 -6.4022 1.00000
34 -6.4000 1.00000
35 -6.3795 1.00000
36 -6.1170 1.00000
37 -6.1146 1.00000
38 -6.1099 1.00000
39 -6.1046 1.00000
40 -6.1011 1.00000
41 -6.1000 1.00000
42 -6.0980 1.00000
43 -6.0962 1.00000
44 -6.0937 1.00000
45 -6.0881 1.00000
46 -6.0841 1.00000
47 -6.0812 1.00000
48 -6.0810 1.00000
49 -6.0759 1.00000
50 -6.0719 1.00000
51 -6.0105 1.00000
52 -6.0066 1.00000
53 -6.0019 1.00000
54 -5.9412 1.00000
55 -5.9355 1.00000
56 -5.9280 1.00000
57 -5.9271 1.00000
58 -5.9231 1.00000
59 -5.9099 1.00000
60 -5.7629 1.00000
61 -5.7571 1.00000
62 -5.7516 1.00000
63 -5.7443 1.00000
64 -5.7353 1.00000
65 -5.7198 1.00000
66 -5.6225 1.00000
67 -5.6162 1.00000
68 -5.6121 1.00000
69 -5.6102 1.00000
70 -5.6042 1.00000
71 -5.6011 1.00000
72 -5.4273 1.00000
73 -5.2796 1.00000
74 -5.2702 1.00000
75 -5.2666 1.00000
76 -5.2655 1.00000
77 -5.2606 1.00000
78 -5.2539 1.00000
79 -5.1994 1.00000
80 -5.1787 1.00000
81 -5.1731 1.00000
82 -5.1254 1.00000
83 -5.1132 1.00000
84 -5.1118 1.00000
85 -5.1038 1.00000
86 -5.0970 1.00000
87 -5.0924 1.00000
88 -5.0693 1.00000
89 -5.0687 1.00000
90 -5.0645 1.00000
91 -5.0635 1.00000
92 -5.0577 1.00000
93 -5.0521 1.00000
94 -5.0460 1.00000
95 -4.7102 1.00000
96 -4.6743 1.00000
97 -4.6635 1.00000
98 -4.6630 1.00000
99 -4.6496 1.00000
100 -4.6429 1.00000
101 -4.6199 1.00000
102 -4.6079 1.00000
103 -4.6047 1.00000
104 -4.6024 1.00000
105 -4.6001 1.00000
106 -4.5956 1.00000
107 -4.5934 1.00000
108 -4.5907 1.00000
109 -4.5875 1.00000
110 -4.5854 1.00000
111 -4.5795 1.00000
112 -4.5738 1.00000
113 -4.5007 1.00000
114 -4.4664 1.00000
115 -4.4623 1.00000
116 -4.4603 1.00000
117 -4.4563 1.00000
118 -4.4513 1.00000
119 -4.3273 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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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) -37.78800
E6 (eV) : -19.9900
E8 (eV) : -17.7980
% 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 391639.32532391471.68405************ -255.05116 -156.48514 113.54414
Hartree401963.30667401799.50455************ -211.16395 -139.93439 81.71323
E(xc) -2991.22679 -2991.15246 -3009.43830 -0.14108 -0.11058 0.10047
Local ************************812382.31037 463.28534 302.86633 -189.46937
n-local 304.25843 299.92039 241.48480 0.78702 2.03563 2.46355
augment 3337.34644 3339.28345 3449.06238 -0.44191 -1.65083 -1.02970
Kinetic 9877.78775 9863.29135 10141.15644 2.57338 -5.65704 -6.34533
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76251 -39.70745 -26.90219 0.02824 0.01995 -0.01007
-------------------------------------------------------------------------------------
Total -68.34367 -68.21812 -5.47655 -0.12412 1.08393 0.96693
in kB -35.40592 -35.34088 -2.83716 -0.06430 0.56154 0.50092
external pressure = -24.53 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)
-----------------------------------------------------------------------------------
10.96601 6.35055 0.03879 0.002271 0.001443 0.005917
9.58240 8.75301 0.03767 0.002125 0.000654 0.012049
8.19657 6.35310 0.05976 0.002969 -0.003899 0.005200
6.81075 8.75134 0.06063 -0.000848 0.003655 0.003955
12.35036 3.95003 0.03198 0.000176 -0.002159 -0.002381
10.96778 1.55022 0.04046 -0.000691 0.003763 0.008755
9.58309 3.95116 0.04510 0.001218 -0.001420 0.003854
2.65172 1.55048 0.02732 -0.000697 0.003669 0.006241
15.12650 8.75195 0.06190 0.000625 0.001975 0.001786
13.73885 6.35320 0.04462 -0.002010 -0.001661 0.005398
12.35195 8.75229 0.04530 0.001196 0.000088 0.006719
5.42611 6.35337 0.06078 -0.000605 -0.002090 -0.000967
8.19743 1.55043 0.04367 -0.000645 0.001896 0.010576
6.81314 3.95176 0.05437 -0.000216 0.001252 0.000678
5.42457 1.54953 0.04271 0.001694 0.003771 -0.002570
4.03865 3.95064 0.03815 -0.001573 0.000777 -0.002723
12.35083 7.14541 2.33681 -0.003126 -0.003238 0.010211
10.96275 4.74179 2.33933 -0.005608 -0.001617 0.002159
9.57978 7.15032 2.34253 -0.004823 -0.004238 0.013376
13.73563 4.74401 2.32481 0.010056 0.000957 0.020373
10.96563 9.54605 2.34136 -0.003421 -0.005410 0.007061
4.03530 2.34345 2.32751 -0.002783 -0.004686 0.007968
8.19693 9.54618 2.33671 -0.006225 -0.005786 0.011619
12.34700 2.33748 2.32881 -0.002865 -0.003908 0.004718
8.19024 4.74839 2.35553 -0.009518 -0.001126 0.014520
6.80370 7.14159 2.37233 -0.005549 -0.007611 0.018881
5.42114 4.74369 2.34811 -0.003360 0.009619 0.023643
15.12593 7.14173 2.36047 0.003155 -0.011498 0.013428
9.58073 2.33992 2.34212 -0.002259 -0.001595 0.010034
13.73559 9.54304 2.34642 -0.002401 -0.001078 0.008357
6.80873 2.34310 2.34152 -0.002486 -0.006222 0.004719
16.50988 9.53186 2.36050 -0.002613 -0.002596 0.006198
5.42288 3.12696 4.59243 -0.006493 0.002614 -0.015223
4.02973 5.52918 4.60165 0.001930 -0.003611 -0.015782
2.62979 3.12872 4.57317 0.020557 0.004049 -0.013294
12.33992 5.52967 4.58564 0.005120 -0.005671 -0.021100
6.81252 0.73895 4.60286 -0.005286 -0.012048 -0.024527
10.96227 7.93492 4.59968 -0.005045 -0.011725 -0.021703
4.03049 0.73642 4.59474 -0.009742 -0.012336 -0.026794
13.73306 7.94069 4.60396 -0.006701 -0.011686 -0.020798
9.57381 5.53246 4.60757 -0.008350 -0.014678 -0.021925
8.20071 3.13628 4.60532 -0.013390 -0.003979 -0.019942
6.79533 5.53352 4.63696 -0.004685 -0.001246 -0.013023
10.95618 3.13102 4.60804 -0.009316 -0.003683 -0.026028
8.19224 7.93828 4.61191 -0.007115 -0.007918 -0.023478
1.25456 0.72867 4.60100 -0.003949 -0.012741 -0.021145
5.41890 7.91269 4.65950 -0.001419 -0.002564 -0.027459
9.58213 0.73229 4.60640 -0.006960 -0.005145 -0.022459
6.81078 3.89208 6.89834 -0.008394 0.003235 0.029843
5.41497 1.51177 6.89663 -0.005227 0.000017 -0.005337
4.00795 3.88695 6.84594 0.008216 0.000563 0.042528
8.19158 1.52074 6.91583 -0.015131 -0.005455 0.002617
5.40895 6.30136 6.95534 -0.025848 -0.005745 0.109099
15.10645 8.73731 6.90976 -0.008610 -0.002369 0.003471
13.70094 6.32457 6.86366 -0.002016 -0.009092 0.031272
12.34012 8.72923 6.90005 -0.005417 -0.014686 0.000477
2.63626 1.51595 6.89344 0.004449 -0.001411 -0.003690
12.33413 3.92172 6.89582 0.001632 -0.012642 -0.005821
10.95798 1.52558 6.91243 -0.006830 -0.009996 -0.005238
9.57368 3.92270 6.93558 -0.004855 -0.017970 -0.015064
9.57159 8.72331 6.90191 -0.008868 -0.014155 0.000314
8.20141 6.32066 6.91465 -0.001021 -0.012641 0.034958
6.80948 8.73165 6.91823 0.004482 -0.003468 -0.001150
10.95254 6.32569 6.90373 -0.000796 -0.018779 -0.008425
8.73617 3.16871 9.23934 -0.092250 0.044680 0.072714
8.30545 5.66054 9.05495 -0.031521 -0.007010 0.193737
5.59742 5.16883 9.49601 0.042289 0.097265 0.055520
5.34586 6.73079 9.62564 0.084307 0.174092 0.072573
8.32643 5.73552 10.07393 0.033951 -0.031015 0.171739
5.06177 5.94600 9.12652 -0.041393 0.025944 -0.047355
8.80054 3.26591 10.23799 0.165254 -0.098716 0.025198
6.46347 4.10146 10.35172 0.072490 0.019874 0.042928
7.83287 4.39753 10.85143 -0.059207 0.040168 -0.701984
-----------------------------------------------------------------------------------
total drift: 0.000124 -0.000611 -0.002166
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7592573894 eV
energy without entropy= -455.7590127402 energy(sigma->0) = -455.75917584
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.195 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 7.835
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 0.365 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 7.835
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 0.216 7.214 7.803
50 0.376 0.215 7.202 7.794
51 0.376 0.215 7.212 7.804
52 0.377 0.218 7.202 7.797
53 0.355 0.240 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 0.378 0.219 7.208 7.805
61 0.376 0.216 7.200 7.792
62 0.381 0.222 7.217 7.819
63 0.374 0.212 7.209 7.795
64 0.375 0.216 7.201 7.793
65 1.118 0.615 0.325 2.058
66 1.111 0.627 0.314 2.051
67 1.116 0.708 0.332 2.156
68 1.177 0.625 0.353 2.154
69 0.151 0.633 0.000 0.783
70 0.147 0.641 0.000 0.787
71 0.150 0.635 0.000 0.785
72 0.152 0.630 0.000 0.782
73 0.518 0.671 0.099 1.288
--------------------------------------------------
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): 5270.512
User time (sec): 4211.937
System time (sec): 1058.576
Elapsed time (sec): 5280.757
Maximum memory used (kb): 216940.
Average memory used (kb): N/A
Minor page faults: 178147
Major page faults: 0
Voluntary context switches: 3260