./iterations/neb0_image05_iter59_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 08:01:35
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- 15 2.77 11 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 0.411 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 0.911 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 25 2.80
27 2.80
15 0.409 0.161 0.001- 11 2.77 2 2.77 16 2.77 8 2.77 13 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 41 2.77 24 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 37 2.77 22 2.77 17 2.77
38 2.77 11 2.80 2 2.80 15 2.80
22 0.242 0.244 0.080- 35 2.76 23 2.77 33 2.77 21 2.77 27 2.77 20 2.77 31 2.77 24 2.78
39 2.78 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.080- 39 2.76 19 2.77 22 2.77 21 2.77 24 2.77 32 2.77 46 2.77 26 2.78
4 2.78 45 2.79 2 2.80 8 2.81
24 0.992 0.243 0.080- 35 2.75 29 2.77 23 2.77 18 2.77 32 2.77 22 2.78 20 2.78 46 2.78
44 2.79 6 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- 24 2.77 44 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 2.77 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 0.075 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 2.79 53 2.83
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 2.82 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 2.80 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 2.80 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
24 2.79 58 2.79 59 2.81 60 2.82
45 0.325 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 19 2.77 47 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 2.80 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 2.80 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 2.70 49 2.79 62 2.79 51 2.79 55 2.80 47 2.80 54 2.81 63 2.81
43 2.81 34 2.83
54 0.907 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 2.81
55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 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 2.82
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 1.00 60 2.56
66 0.455 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 2.70
69 0.453 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 1.00
72 0.369 0.427 0.356-
73 0.478 0.458 0.373-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658367530 0.661379760 0.001347910
0.408454310 0.911602350 0.001306660
0.408433290 0.661650020 0.002059460
0.158550850 0.911421760 0.002089980
0.908237590 0.411370030 0.001119950
0.908502420 0.161433830 0.001402950
0.658576040 0.411490370 0.001561570
0.158407500 0.161460480 0.000956700
0.908579260 0.911490740 0.002133000
0.908325950 0.661663520 0.001547750
0.658302580 0.911527140 0.001571530
0.158541130 0.661673890 0.002094760
0.658610570 0.161455040 0.001510630
0.408706550 0.411550360 0.001884350
0.408557810 0.161355910 0.001488970
0.158522390 0.411427280 0.001336680
0.741875930 0.744188810 0.080445120
0.741831170 0.493857470 0.080536860
0.491675380 0.744699440 0.080638370
0.991834140 0.494095550 0.080041380
0.491922910 0.994198350 0.080606940
0.241912520 0.244054790 0.080138320
0.242192800 0.994219380 0.080440240
0.991900600 0.243434180 0.080172700
0.491429070 0.494548730 0.081087450
0.241734060 0.743798160 0.081666970
0.241909250 0.494070060 0.080839580
0.992376340 0.743813100 0.081259210
0.742274820 0.243697470 0.080622830
0.741918340 0.993904200 0.080770260
0.492086400 0.244024300 0.080608630
0.992737250 0.992739600 0.081253330
0.326261150 0.325685440 0.158084890
0.075491350 0.575856920 0.158386490
0.074228550 0.325862040 0.157420530
0.825022110 0.575919800 0.157849790
0.575952720 0.076978140 0.158433930
0.575523930 0.826426020 0.158325570
0.325158580 0.076712150 0.158163430
0.825125920 0.827036960 0.158471790
0.575396650 0.576214660 0.158601640
0.576342180 0.326656760 0.158519300
0.324752910 0.576304550 0.159592450
0.825118030 0.326117120 0.158620180
0.325495330 0.826788620 0.158738790
0.075193810 0.075896500 0.158371330
0.076667350 0.824138000 0.160374060
0.826103840 0.076294330 0.158548840
0.411645760 0.405327690 0.237469120
0.409670010 0.157455670 0.237414960
0.159059960 0.404781630 0.235659560
0.659639810 0.158413600 0.238056620
0.159718330 0.656256680 0.239381350
0.907498160 0.910035390 0.237848470
0.906344880 0.658737530 0.236267210
0.658424360 0.909175700 0.237519220
0.158814830 0.157883300 0.237301190
0.908231960 0.408464080 0.237391090
0.908895410 0.158920080 0.237938050
0.659215870 0.408568130 0.238755720
0.409032560 0.908548520 0.237582590
0.410570150 0.658324950 0.238019390
0.159459830 0.909437130 0.238138700
0.658425340 0.658839710 0.237651850
0.623248760 0.330129520 0.318008690
0.454540690 0.589655310 0.311679320
0.235743140 0.538404550 0.326763740
0.132135980 0.701120950 0.331218460
0.452532260 0.597383700 0.346773090
0.147000940 0.619349400 0.314017350
0.624217580 0.339990540 0.352345640
0.369247170 0.427090060 0.356133530
0.477729330 0.457841550 0.373402390
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)
0.65836753 0.66137976 0.00134791
0.40845431 0.91160235 0.00130666
0.40843329 0.66165002 0.00205946
0.15855085 0.91142176 0.00208998
0.90823759 0.41137003 0.00111995
0.90850242 0.16143383 0.00140295
0.65857604 0.41149037 0.00156157
0.15840750 0.16146048 0.00095670
0.90857926 0.91149074 0.00213300
0.90832595 0.66166352 0.00154775
0.65830258 0.91152714 0.00157153
0.15854113 0.66167389 0.00209476
0.65861057 0.16145504 0.00151063
0.40870655 0.41155036 0.00188435
0.40855781 0.16135591 0.00148897
0.15852239 0.41142728 0.00133668
0.74187593 0.74418881 0.08044512
0.74183117 0.49385747 0.08053686
0.49167538 0.74469944 0.08063837
0.99183414 0.49409555 0.08004138
0.49192291 0.99419835 0.08060694
0.24191252 0.24405479 0.08013832
0.24219280 0.99421938 0.08044024
0.99190060 0.24343418 0.08017270
0.49142907 0.49454873 0.08108745
0.24173406 0.74379816 0.08166697
0.24190925 0.49407006 0.08083958
0.99237634 0.74381310 0.08125921
0.74227482 0.24369747 0.08062283
0.74191834 0.99390420 0.08077026
0.49208640 0.24402430 0.08060863
0.99273725 0.99273960 0.08125333
0.32626115 0.32568544 0.15808489
0.07549135 0.57585692 0.15838649
0.07422855 0.32586204 0.15742053
0.82502211 0.57591980 0.15784979
0.57595272 0.07697814 0.15843393
0.57552393 0.82642602 0.15832557
0.32515858 0.07671215 0.15816343
0.82512592 0.82703696 0.15847179
0.57539665 0.57621466 0.15860164
0.57634218 0.32665676 0.15851930
0.32475291 0.57630455 0.15959245
0.82511803 0.32611712 0.15862018
0.32549533 0.82678862 0.15873879
0.07519381 0.07589650 0.15837133
0.07666735 0.82413800 0.16037406
0.82610384 0.07629433 0.15854884
0.41164576 0.40532769 0.23746912
0.40967001 0.15745567 0.23741496
0.15905996 0.40478163 0.23565956
0.65963981 0.15841360 0.23805662
0.15971833 0.65625668 0.23938135
0.90749816 0.91003539 0.23784847
0.90634488 0.65873753 0.23626721
0.65842436 0.90917570 0.23751922
0.15881483 0.15788330 0.23730119
0.90823196 0.40846408 0.23739109
0.90889541 0.15892008 0.23793805
0.65921587 0.40856813 0.23875572
0.40903256 0.90854852 0.23758259
0.41057015 0.65832495 0.23801939
0.15945983 0.90943713 0.23813870
0.65842534 0.65883971 0.23765185
0.62324876 0.33012952 0.31800869
0.45454069 0.58965531 0.31167932
0.23574314 0.53840455 0.32676374
0.13213598 0.70112095 0.33121846
0.45253226 0.59738370 0.34677309
0.14700094 0.61934940 0.31401735
0.62421758 0.33999054 0.35234564
0.36924717 0.42709006 0.35613353
0.47772933 0.45784155 0.37340239
position of ions in cartesian coordinates (Angst):
10.96557861 6.35026154 0.03916004
9.58191222 8.75278274 0.03796163
8.19608127 6.35285645 0.05983228
6.81025687 8.75104879 0.06071896
12.34994648 3.94978413 0.03253725
10.96737413 1.55001272 0.04075908
9.58264135 3.95093958 0.04536738
2.65129573 1.55026860 0.02779444
15.12612800 8.75171111 0.06196880
13.73841522 6.35298607 0.04496587
12.35153767 8.75206060 0.04565674
5.42568461 6.35308564 0.06085783
8.19696617 1.55021637 0.04388745
6.81269626 3.95151558 0.05474491
5.42410711 1.54926457 0.04325817
4.03824762 3.95033382 0.03883378
12.35047547 7.14535561 2.33712487
10.96228030 4.74179025 2.33979014
9.57935805 7.15025845 2.34273925
13.73535760 4.74407619 2.32539525
10.96518679 9.54583120 2.34182613
4.03496471 2.34330084 2.32821159
8.19657102 9.54603312 2.33698310
12.34656601 2.33734203 2.32921041
8.18992963 4.74842741 2.35578611
6.80328784 7.14160477 2.37262256
5.42087526 4.74383144 2.34858489
15.12566533 7.14174822 2.36077615
9.58044989 2.33987002 2.34228778
13.73523010 9.54300691 2.34657097
6.80844807 2.34300809 2.34187523
16.50957796 9.53182496 2.36060532
5.42264472 3.12708046 4.59274756
4.02919818 5.52911092 4.60150976
2.62936387 3.12877609 4.57344629
12.33951810 5.52971466 4.58591733
6.81225363 0.73910838 4.60288801
10.96202550 7.93495914 4.59973989
4.03024999 0.73655447 4.59502933
13.73272411 7.94082510 4.60398793
9.57358054 5.53254577 4.60776039
8.20065214 3.13640662 4.60536821
6.79521717 5.53340885 4.63654581
10.95581324 3.13122525 4.60829902
8.19199388 7.93844066 4.61174493
1.25439448 0.72872297 4.60106933
5.41856978 7.91299063 4.65925347
9.58186301 0.73254275 4.60622642
6.81078793 3.89176839 6.89905101
5.41481718 1.51181628 6.89747753
4.00736778 3.88652537 6.84647893
8.19151718 1.52101388 6.91611931
5.40870608 6.30107211 6.95460591
15.10607430 8.73773751 6.91007205
13.70023122 6.32489208 6.86413263
12.33985275 8.72948317 6.90050654
2.63598184 1.51592218 6.89417224
12.33377507 3.92188255 6.89678405
10.95779633 1.52587686 6.91267456
9.57353579 3.92288159 6.93642985
9.57139447 8.72346128 6.90234759
8.20134006 6.32093067 6.91503768
6.80933294 8.73199330 6.91850393
10.95213891 6.32587316 6.90435976
8.73995169 3.16975045 9.23891989
8.30817035 5.66159666 9.05503641
5.59827820 5.16951064 9.49327522
5.35160615 6.73183801 9.62269558
8.32874502 5.73580107 10.07459512
5.06311606 5.94670553 9.12296183
8.80535696 3.26443139 10.23649115
6.46135765 4.10072056 10.34653849
7.83455764 4.39598210 10.84824055
--------------------------------------------------------------------------------------------------------
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 4544 (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) : 0.4230713E+04 (-0.2539253E+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] -14241.426105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008470 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085309
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406722.97962569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12867497
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00185038
eigenvalues EBANDS = 2477.33276976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.71291502 eV
energy without entropy = 4230.71476540 energy(sigma->0) = 4230.71353181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4335180E+04 (-0.3931136E+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] -14241.426105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008470 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085309
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406722.97962569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12867497
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00246709
eigenvalues EBANDS = -1857.84700217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.46747362 eV
energy without entropy = -104.46500653 energy(sigma->0) = -104.46665126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3224650E+03 (-0.3018326E+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] -14241.426105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008470 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085309
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406722.97962569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12867497
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00796680
eigenvalues EBANDS = -2180.32243754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.93247509 eV
energy without entropy = -426.94044189 energy(sigma->0) = -426.93513069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8469109E+01 (-0.8362369E+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] -14241.426105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008470 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085309
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406722.97962569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12867497
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01128684
eigenvalues EBANDS = -2188.79486611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.40158362 eV
energy without entropy = -435.41287046 energy(sigma->0) = -435.40534590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.3025878E+00 (-0.3014689E+00)
number of electron 674.0000010 magnetization 69.7820402
augmentation part 188.6846222 magnetization 54.6346071
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14241.426105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99137E+01 rms(broyden)= 0.99133E+01
rms(prec ) = 0.99806E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085309
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406722.97962569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12867497
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01163230
eigenvalues EBANDS = -2189.09779934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.70417140 eV
energy without entropy = -435.71580370 energy(sigma->0) = -435.70804883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9721
total energy-change (2. order) : 0.5697409E+02 (-0.1145520E+02)
number of electron 674.0000011 magnetization 66.4027141
augmentation part 198.5261143 magnetization 48.0810199
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.041078 electrons x Angstroem
Tr[quadrupol] -14232.492617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 0.207577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67201E+01 rms(broyden)= 0.67199E+01
rms(prec ) = 0.69012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
1.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85991033
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -405996.80525214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.64814374
PAW double counting = 52056.89068075 -50348.05881513
entropy T*S EENTRO = 0.00328597
eigenvalues EBANDS = -2775.98820003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.73007693 eV
energy without entropy = -378.73336290 energy(sigma->0) = -378.73117226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9882
total energy-change (2. order) :-0.1145332E+03 (-0.1555802E+02)
number of electron 674.0000010 magnetization 63.2744614
augmentation part 194.6213687 magnetization 52.7741267
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.419131 electrons x Angstroem
Tr[quadrupol] -14256.819205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005139 eV
added-field ion interaction -9.621157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89049E+01 rms(broyden)= 0.89047E+01
rms(prec ) = 0.99012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8891
1.4222 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.02608699
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406820.66323195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.77962395
PAW double counting = 57253.30049549 -55590.94587343
entropy T*S EENTRO = -0.00647379
eigenvalues EBANDS = -1996.47411636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.26331954 eV
energy without entropy = -493.25684575 energy(sigma->0) = -493.26116161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9761
total energy-change (2. order) : 0.1118183E+03 (-0.5671384E+01)
number of electron 674.0000010 magnetization 61.0226692
augmentation part 201.6325610 magnetization 46.2477043
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.126586 electrons x Angstroem
Tr[quadrupol] -14243.858016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction 2.528101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28678E+01 rms(broyden)= 0.28676E+01
rms(prec ) = 0.32800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9646
1.9364 0.6349 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18001589
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406214.11912460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.06878311
PAW double counting = 60440.42227861 -58812.78204973
entropy T*S EENTRO = 0.00698702
eigenvalues EBANDS = -2473.94208579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.44502593 eV
energy without entropy = -381.45201295 energy(sigma->0) = -381.44735494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) :-0.1144038E+03 (-0.4222842E+01)
number of electron 674.0000011 magnetization 59.5130629
augmentation part 197.3215216 magnetization 47.3548554
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.041007 electrons x Angstroem
Tr[quadrupol] -14239.696467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.270544 eV
added-field ion interaction -33.513465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83374E+01 rms(broyden)= 0.83372E+01
rms(prec ) = 0.11481E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8296
2.1333 0.7238 0.3183 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.86837367
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406181.88816299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.09541613
PAW double counting = 61346.03657608 -59721.97950730
entropy T*S EENTRO = -0.01026726
eigenvalues EBANDS = -2579.69138832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.84879042 eV
energy without entropy = -495.83852316 energy(sigma->0) = -495.84536800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10353
total energy-change (2. order) : 0.1124731E+03 (-0.2483360E+01)
number of electron 674.0000011 magnetization 58.1877941
augmentation part 201.3735394 magnetization 40.8019717
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.571600 electrons x Angstroem
Tr[quadrupol] -14246.448323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009558 eV
added-field ion interaction 14.826538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32455E+01 rms(broyden)= 0.32452E+01
rms(prec ) = 0.37935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7531
2.2003 0.7797 0.3823 0.3004 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.46936243
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406285.66552619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.32414805
PAW double counting = 61947.17151098 -60328.51179770
entropy T*S EENTRO = 0.00030046
eigenvalues EBANDS = -2410.88381494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37564733 eV
energy without entropy = -383.37594780 energy(sigma->0) = -383.37574749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9772
total energy-change (2. order) : 0.7647492E+01 (-0.5546835E+00)
number of electron 674.0000011 magnetization 57.2860220
augmentation part 201.1779417 magnetization 40.4235812
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.176678 electrons x Angstroem
Tr[quadrupol] -14245.356294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000913 eV
added-field ion interaction -4.582789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15781E+01 rms(broyden)= 0.15780E+01
rms(prec ) = 0.17730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
2.0166 0.7550 0.7550 0.3109 0.3109 0.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.06868131
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406302.35847977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.98657876
PAW double counting = 62185.06324304 -60567.68379875
entropy T*S EENTRO = 0.00628370
eigenvalues EBANDS = -2363.53083285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.72815499 eV
energy without entropy = -375.73443869 energy(sigma->0) = -375.73024956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.4908457E+01 (-0.4558981E+00)
number of electron 674.0000011 magnetization 55.8040684
augmentation part 200.9014708 magnetization 39.4318075
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.258290 electrons x Angstroem
Tr[quadrupol] -14244.232197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001952 eV
added-field ion interaction -5.158404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13628E+01 rms(broyden)= 0.13628E+01
rms(prec ) = 0.14526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
2.0358 0.7668 0.7668 0.5616 0.3184 0.3184 0.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.49202795
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406286.40579150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.88224108
PAW double counting = 61778.88127986 -60155.70205450
entropy T*S EENTRO = -0.00592800
eigenvalues EBANDS = -2386.49855650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.63661204 eV
energy without entropy = -380.63068404 energy(sigma->0) = -380.63463604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) :-0.2398645E+01 (-0.1469502E+00)
number of electron 674.0000011 magnetization 53.9070331
augmentation part 200.7108081 magnetization 38.2381013
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.127421 electrons x Angstroem
Tr[quadrupol] -14245.172100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction -0.263716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13271E+01 rms(broyden)= 0.13271E+01
rms(prec ) = 0.14078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
2.1244 1.0974 0.6341 0.6341 0.3425 0.3425 0.1024 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38819213
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406313.96466241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.09123621
PAW double counting = 61847.54836707 -60224.41709058
entropy T*S EENTRO = -0.00623105
eigenvalues EBANDS = -2364.39523776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03525681 eV
energy without entropy = -383.02902576 energy(sigma->0) = -383.03317980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9985
total energy-change (2. order) :-0.3828136E+00 (-0.4501785E-01)
number of electron 674.0000011 magnetization 51.5540975
augmentation part 200.5458399 magnetization 35.5458367
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.128123 electrons x Angstroem
Tr[quadrupol] -14246.354475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000480 eV
added-field ion interaction 0.117102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90024E+00 rms(broyden)= 0.90022E+00
rms(prec ) = 0.91953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6951
2.1695 1.1266 0.6817 0.6817 0.6057 0.3212 0.3212 0.1024 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76900472
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406354.21342682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13318730
PAW double counting = 62032.11197889 -60410.77605707
entropy T*S EENTRO = -0.01072169
eigenvalues EBANDS = -2322.15220536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41807045 eV
energy without entropy = -383.40734876 energy(sigma->0) = -383.41449655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10463
total energy-change (2. order) :-0.3430999E+01 (-0.5639852E-01)
number of electron 674.0000011 magnetization 47.5572163
augmentation part 200.4815014 magnetization 31.9574630
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.182795 electrons x Angstroem
Tr[quadrupol] -14246.956844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000978 eV
added-field ion interaction -8.013799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89223E+00 rms(broyden)= 0.89221E+00
rms(prec ) = 0.93533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
2.1656 1.1933 1.1933 0.6084 0.6084 0.1024 0.3234 0.3234 0.3277 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.63760634
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406385.90619899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.70582997
PAW double counting = 62060.04471114 -60439.45927625
entropy T*S EENTRO = -0.00488579
eigenvalues EBANDS = -2282.58702511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.84906913 eV
energy without entropy = -386.84418334 energy(sigma->0) = -386.84744053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11538
total energy-change (2. order) :-0.4889054E+01 (-0.1314665E+00)
number of electron 674.0000011 magnetization 42.7567773
augmentation part 200.3589445 magnetization 28.1061362
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.172696 electrons x Angstroem
Tr[quadrupol] -14248.393521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000873 eV
added-field ion interaction -1.903203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75951E+00 rms(broyden)= 0.75950E+00
rms(prec ) = 0.81265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7762
2.1664 2.1664 1.1615 0.6602 0.5736 0.5736 0.3283 0.3283 0.1024 0.2644
0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74830737
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406424.11080908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.87804352
PAW double counting = 61941.26942625 -60320.25516336
entropy T*S EENTRO = -0.00564882
eigenvalues EBANDS = -2252.98244837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.73812292 eV
energy without entropy = -391.73247410 energy(sigma->0) = -391.73623998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12162
total energy-change (2. order) :-0.5768363E+01 (-0.2220734E+00)
number of electron 674.0000011 magnetization 36.2568279
augmentation part 200.1942141 magnetization 22.8550365
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.209281 electrons x Angstroem
Tr[quadrupol] -14249.024016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001281 eV
added-field ion interaction -8.550549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62231E+00 rms(broyden)= 0.62229E+00
rms(prec ) = 0.65062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8812
3.2886 2.5637 1.0829 0.8347 0.6098 0.6098 0.3635 0.3278 0.3278 0.1024
0.2544 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.10055328
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406452.64446393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.44040495
PAW double counting = 61697.56882517 -60074.68686177
entropy T*S EENTRO = -0.01585656
eigenvalues EBANDS = -2221.98925634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.50648565 eV
energy without entropy = -397.49062909 energy(sigma->0) = -397.50120013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12671
total energy-change (2. order) :-0.6095297E+01 (-0.3558104E+00)
number of electron 674.0000011 magnetization 33.9615173
augmentation part 200.0929326 magnetization 23.0280843
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.218208 electrons x Angstroem
Tr[quadrupol] -14249.748710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001393 eV
added-field ion interaction -10.868417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68368E+00 rms(broyden)= 0.68367E+00
rms(prec ) = 0.70367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9031
4.1389 2.4480 0.9824 0.9824 0.5920 0.5920 0.4548 0.1024 0.3391 0.3391
0.3090 0.2530 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.78257351
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406470.81668358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.92811404
PAW double counting = 61433.17027234 -59808.17089559
entropy T*S EENTRO = -0.01860702
eigenvalues EBANDS = -2206.19672571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.60178246 eV
energy without entropy = -403.58317544 energy(sigma->0) = -403.59558012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11014
total energy-change (2. order) :-0.1480278E+01 (-0.5587306E-01)
number of electron 674.0000011 magnetization 30.2464622
augmentation part 200.0628225 magnetization 20.2150969
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.224567 electrons x Angstroem
Tr[quadrupol] -14249.885069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001475 eV
added-field ion interaction -10.515112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66101E+00 rms(broyden)= 0.66100E+00
rms(prec ) = 0.68065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9373
5.0176 2.3895 1.0224 1.0224 0.6086 0.6086 0.6224 0.1024 0.3894 0.3232
0.3232 0.2653 0.2190 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.13579584
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406469.70008034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.06939090
PAW double counting = 61404.09046468 -59778.93183729
entropy T*S EENTRO = -0.00961748
eigenvalues EBANDS = -2208.45634654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.08206066 eV
energy without entropy = -405.07244318 energy(sigma->0) = -405.07885483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11796
total energy-change (2. order) :-0.2871701E+01 (-0.1094894E+00)
number of electron 674.0000011 magnetization 24.2420990
augmentation part 200.0290758 magnetization 15.2615712
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.249841 electrons x Angstroem
Tr[quadrupol] -14249.921236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001826 eV
added-field ion interaction -11.698559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58356E+00 rms(broyden)= 0.58356E+00
rms(prec ) = 0.60774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
7.4045 2.2425 1.1562 1.1562 0.9103 0.6466 0.6466 0.5577 0.3258 0.3258
0.3507 0.1024 0.2551 0.2079 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.95199789
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406462.08126098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.86841417
PAW double counting = 61390.41576805 -59765.31278125
entropy T*S EENTRO = -0.00407216
eigenvalues EBANDS = -2215.51199720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.95376192 eV
energy without entropy = -407.94968976 energy(sigma->0) = -407.95240454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12869
total energy-change (2. order) :-0.3453911E+01 (-0.1933216E+00)
number of electron 674.0000011 magnetization 21.1579533
augmentation part 200.0213707 magnetization 14.6870772
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.244852 electrons x Angstroem
Tr[quadrupol] -14249.813846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001754 eV
added-field ion interaction -11.464964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57205E+00 rms(broyden)= 0.57204E+00
rms(prec ) = 0.58324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
8.8015 2.1905 1.3665 1.3665 0.8614 0.6606 0.6606 0.5819 0.1024 0.3833
0.3254 0.3254 0.2661 0.2661 0.2080 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.18566506
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406438.34553901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.89345629
PAW double counting = 61405.45038194 -59780.79910328
entropy T*S EENTRO = -0.02903468
eigenvalues EBANDS = -2239.48366901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40767313 eV
energy without entropy = -411.37863845 energy(sigma->0) = -411.39799490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11170
total energy-change (2. order) :-0.1586767E+01 (-0.4104268E-01)
number of electron 674.0000010 magnetization 19.8609898
augmentation part 200.0128021 magnetization 15.0191000
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.209200 electrons x Angstroem
Tr[quadrupol] -14249.689392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001280 eV
added-field ion interaction -8.547222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57487E+00 rms(broyden)= 0.57486E+00
rms(prec ) = 0.57993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1224
9.1296 2.1994 1.3989 1.3989 0.8325 0.6686 0.6686 0.5806 0.3833 0.3245
0.3245 0.1024 0.2387 0.2387 0.2101 0.2016 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.10388053
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406418.10887071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.28789664
PAW double counting = 61406.33240989 -59781.90887697
entropy T*S EENTRO = -0.02847648
eigenvalues EBANDS = -2262.39257297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99444050 eV
energy without entropy = -412.96596403 energy(sigma->0) = -412.98494834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.7764479E+00 (-0.7331448E-02)
number of electron 674.0000011 magnetization 19.0404732
augmentation part 200.0223058 magnetization 14.8236912
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.206108 electrons x Angstroem
Tr[quadrupol] -14249.563456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001243 eV
added-field ion interaction -7.805962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57321E+00 rms(broyden)= 0.57321E+00
rms(prec ) = 0.57653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
9.0883 2.1955 1.3989 1.3989 0.8331 0.6675 0.6675 0.5806 0.3854 0.3247
0.3247 0.1024 0.2371 0.2371 0.2351 0.2073 0.1908 0.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.84517841
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406409.43638413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48750044
PAW double counting = 61389.16365043 -59764.70564215
entropy T*S EENTRO = -0.02406468
eigenvalues EBANDS = -2271.82129626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77088837 eV
energy without entropy = -413.74682369 energy(sigma->0) = -413.76286681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10546
total energy-change (2. order) :-0.3012058E+00 (-0.2997398E-02)
number of electron 674.0000011 magnetization 17.6024148
augmentation part 200.0250351 magnetization 13.7598830
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.207858 electrons x Angstroem
Tr[quadrupol] -14249.463562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001264 eV
added-field ion interaction -7.872231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57546E+00 rms(broyden)= 0.57546E+00
rms(prec ) = 0.57914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
9.2082 2.1993 1.3925 1.3925 0.8471 0.6660 0.6660 0.5855 0.3113 0.3113
0.3861 0.3252 0.3252 0.1024 0.2613 0.2613 0.2083 0.1984 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.77888867
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406404.77362397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18674041
PAW double counting = 61371.59069766 -59747.04050511
entropy T*S EENTRO = -0.02106601
eigenvalues EBANDS = -2276.51339542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07209420 eV
energy without entropy = -414.05102820 energy(sigma->0) = -414.06507220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10937
total energy-change (2. order) :-0.2203578E+00 (-0.3584766E-02)
number of electron 674.0000011 magnetization 15.3977745
augmentation part 200.0191662 magnetization 12.2004475
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.205409 electrons x Angstroem
Tr[quadrupol] -14249.351002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001234 eV
added-field ion interaction -7.779475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58184E+00 rms(broyden)= 0.58183E+00
rms(prec ) = 0.58565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0885
9.7319 2.1975 1.3560 1.3560 0.8823 0.8823 0.8729 0.6598 0.6598 0.6031
0.1024 0.4051 0.3272 0.3272 0.2930 0.2930 0.2527 0.2078 0.1936 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.87167339
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406398.69192402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95299495
PAW double counting = 61354.09974587 -59729.48998842
entropy T*S EENTRO = -0.01375999
eigenvalues EBANDS = -2282.74136335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29245200 eV
energy without entropy = -414.27869201 energy(sigma->0) = -414.28786533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11567
total energy-change (2. order) :-0.3197268E+00 (-0.5533915E-02)
number of electron 674.0000010 magnetization 12.0265452
augmentation part 200.0135006 magnetization 9.6582750
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.191810 electrons x Angstroem
Tr[quadrupol] -14249.202776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001076 eV
added-field ion interaction -7.264452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56138E+00 rms(broyden)= 0.56137E+00
rms(prec ) = 0.56507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
10.9419 2.1808 1.5643 1.5643 1.3013 1.3013 0.7719 0.6701 0.6701 0.5910
0.4767 0.1024 0.3261 0.3261 0.3565 0.3565 0.2527 0.2527 0.2079 0.1939
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.38685460
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406390.15634789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59711213
PAW double counting = 61339.16702156 -59714.56984736
entropy T*S EENTRO = 0.00045278
eigenvalues EBANDS = -2291.75759420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61217880 eV
energy without entropy = -414.61263158 energy(sigma->0) = -414.61232973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12093
total energy-change (2. order) :-0.3957434E+00 (-0.8021748E-02)
number of electron 674.0000010 magnetization 8.3020783
augmentation part 200.0176282 magnetization 6.6119185
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.169016 electrons x Angstroem
Tr[quadrupol] -14248.868851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000836 eV
added-field ion interaction -6.401179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46534E+00 rms(broyden)= 0.46534E+00
rms(prec ) = 0.47194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
13.4079 2.1386 1.9193 1.9193 1.3389 1.3389 0.7454 0.7454 0.7391 0.5855
0.5855 0.4712 0.1024 0.3260 0.3260 0.3580 0.2904 0.2570 0.2366 0.2078
0.1939 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.25036834
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406374.06647641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12270760
PAW double counting = 61327.19847792 -59702.71906012
entropy T*S EENTRO = 0.01328413
eigenvalues EBANDS = -2308.52739324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00792221 eV
energy without entropy = -415.02120634 energy(sigma->0) = -415.01235026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12532
total energy-change (2. order) :-0.3577728E+00 (-0.8591949E-02)
number of electron 674.0000011 magnetization 6.5757085
augmentation part 200.0449161 magnetization 5.3830798
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.146420 electrons x Angstroem
Tr[quadrupol] -14248.189489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000627 eV
added-field ion interaction -4.234804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41227E+00 rms(broyden)= 0.41226E+00
rms(prec ) = 0.43149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
15.4183 2.0844 1.9576 1.9576 1.4457 1.4457 0.8509 0.8509 0.7719 0.6106
0.6106 0.4923 0.3604 0.3264 0.3264 0.1024 0.3001 0.2631 0.2516 0.2079
0.1941 0.1833 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.41695238
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406346.11423878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59253846
PAW double counting = 61345.81228399 -59721.75569318
entropy T*S EENTRO = 0.01035390
eigenvalues EBANDS = -2338.04806139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36569504 eV
energy without entropy = -415.37604894 energy(sigma->0) = -415.36914634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11757
total energy-change (2. order) :-0.3705077E+00 (-0.4938465E-02)
number of electron 674.0000011 magnetization 6.3747435
augmentation part 200.0921494 magnetization 5.3650273
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.135352 electrons x Angstroem
Tr[quadrupol] -14247.309154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction -3.510858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27858E+00 rms(broyden)= 0.27857E+00
rms(prec ) = 0.29372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
17.8306 2.1394 2.1394 1.8830 1.6840 1.6840 0.9654 0.9654 0.7111 0.6332
0.6332 0.5138 0.5138 0.3686 0.3264 0.3264 0.1024 0.3125 0.2554 0.2496
0.2078 0.1939 0.1677 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14098963
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406312.86460199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94605973
PAW double counting = 61410.06032969 -59786.70434400
entropy T*S EENTRO = 0.00667779
eigenvalues EBANDS = -2371.04148317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73620275 eV
energy without entropy = -415.74288054 energy(sigma->0) = -415.73842868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10889
total energy-change (2. order) :-0.5583829E+00 (-0.3811376E-02)
number of electron 674.0000011 magnetization 4.9995117
augmentation part 200.1339398 magnetization 3.9525403
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.110323 electrons x Angstroem
Tr[quadrupol] -14246.633613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction -2.203294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23081E+00 rms(broyden)= 0.23081E+00
rms(prec ) = 0.24137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
19.8869 2.2211 2.2211 2.0612 2.0612 1.4970 1.0243 1.0243 0.6620 0.6620
0.6041 0.5771 0.5771 0.1024 0.4002 0.3263 0.3263 0.3372 0.3015 0.2566
0.2472 0.2078 0.1939 0.1678 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44873282
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406285.94366982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15321265
PAW double counting = 61482.03390649 -59859.42434336
entropy T*S EENTRO = 0.00721198
eigenvalues EBANDS = -2398.28980594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29458561 eV
energy without entropy = -416.30179759 energy(sigma->0) = -416.29698960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10735
total energy-change (2. order) :-0.3630083E+00 (-0.2743557E-02)
number of electron 674.0000011 magnetization 3.7698906
augmentation part 200.1816456 magnetization 2.9727147
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.060151 electrons x Angstroem
Tr[quadrupol] -14245.756623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction -3.175441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15727E+00 rms(broyden)= 0.15727E+00
rms(prec ) = 0.16578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
21.1644 2.2522 2.2522 2.1462 2.1462 1.4757 1.0451 1.0451 0.7207 0.7207
0.6058 0.6058 0.6034 0.4759 0.1024 0.3264 0.3264 0.3585 0.3104 0.2763
0.2552 0.2479 0.2078 0.1939 0.1678 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47683634
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406255.57939370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51031519
PAW double counting = 61531.37008045 -59909.45845781
entropy T*S EENTRO = 0.00576872
eigenvalues EBANDS = -2426.70291267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65759391 eV
energy without entropy = -416.66336264 energy(sigma->0) = -416.65951682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.2841455E+00 (-0.1692222E-02)
number of electron 674.0000011 magnetization 2.8820749
augmentation part 200.2175391 magnetization 2.3401555
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.023756 electrons x Angstroem
Tr[quadrupol] -14245.238093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.608472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11597E+00 rms(broyden)= 0.11597E+00
rms(prec ) = 0.12329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
21.8945 2.3764 2.3764 2.0720 2.0720 1.4737 1.0579 1.0579 0.7869 0.7869
0.6245 0.6245 0.5999 0.5158 0.1024 0.3265 0.3265 0.3739 0.3257 0.3032
0.2553 0.2496 0.1939 0.2080 0.2117 0.1678 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.04389483
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406235.67640758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06195401
PAW double counting = 61551.46996180 -59929.95341237
entropy T*S EENTRO = 0.00331281
eigenvalues EBANDS = -2447.61121250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94173944 eV
energy without entropy = -416.94505224 energy(sigma->0) = -416.94284371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) :-0.1505959E+00 (-0.9266494E-03)
number of electron 674.0000011 magnetization 2.2443102
augmentation part 200.2391435 magnetization 1.8907327
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.011288 electrons x Angstroem
Tr[quadrupol] -14244.855393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.831636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90508E-01 rms(broyden)= 0.90505E-01
rms(prec ) = 0.94463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
22.2068 2.3780 2.3780 2.0386 2.0386 1.4969 1.1387 1.1387 0.7956 0.7956
0.6325 0.6325 0.6048 0.5037 0.4695 0.1024 0.3265 0.3265 0.3557 0.3100
0.2786 0.2563 0.2470 0.2078 0.1939 0.1678 0.1720 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82074310
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406222.35280767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81327677
PAW double counting = 61561.59071212 -59940.29993838
entropy T*S EENTRO = 0.00118689
eigenvalues EBANDS = -2461.38567778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09233538 eV
energy without entropy = -417.09352227 energy(sigma->0) = -417.09273101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10380
total energy-change (2. order) :-0.9827320E-01 (-0.5183660E-03)
number of electron 674.0000011 magnetization 1.4162127
augmentation part 200.2476372 magnetization 1.1973102
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.013387 electrons x Angstroem
Tr[quadrupol] -14244.517604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.986319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66382E-01 rms(broyden)= 0.66381E-01
rms(prec ) = 0.69067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
22.7210 2.4857 2.4857 1.6942 1.6942 1.5579 1.4864 1.4864 0.8060 0.8060
0.6479 0.6479 0.6517 0.5963 0.5963 0.1024 0.4048 0.3264 0.3264 0.3509
0.3088 0.2707 0.2558 0.2483 0.2078 0.1939 0.1727 0.1677 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66605908
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406211.95587539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66804353
PAW double counting = 61560.51597936 -59939.26774100
entropy T*S EENTRO = 0.00005568
eigenvalues EBANDS = -2471.53729941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19060858 eV
energy without entropy = -417.19066426 energy(sigma->0) = -417.19062714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) :-0.1262583E+00 (-0.8718760E-03)
number of electron 674.0000011 magnetization 0.5781202
augmentation part 200.2403305 magnetization 0.5323750
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.013918 electrons x Angstroem
Tr[quadrupol] -14244.074941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.983874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63414E-01 rms(broyden)= 0.63412E-01
rms(prec ) = 0.66896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
23.3774 2.7554 2.7554 1.7383 1.7383 1.5559 1.5559 1.2797 0.8394 0.8394
0.7429 0.6595 0.6595 0.6188 0.6188 0.5239 0.1024 0.3263 0.3263 0.3669
0.3315 0.3064 0.2624 0.2542 0.2478 0.2078 0.1939 0.1726 0.1678 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66850343
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406198.88796799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52923132
PAW double counting = 61548.55587697 -59927.15332894
entropy T*S EENTRO = -0.00043891
eigenvalues EBANDS = -2484.74891230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31686685 eV
energy without entropy = -417.31642795 energy(sigma->0) = -417.31672055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11316
total energy-change (2. order) :-0.7585146E-01 (-0.9166404E-03)
number of electron 674.0000011 magnetization -0.0254145
augmentation part 200.2385352 magnetization 0.0933236
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.012289 electrons x Angstroem
Tr[quadrupol] -14243.618790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.832054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68581E-01 rms(broyden)= 0.68580E-01
rms(prec ) = 0.73995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
23.9128 2.9343 2.9343 1.8075 1.8075 1.7669 1.7669 1.0780 1.0780 0.8573
0.8573 0.6508 0.6508 0.6243 0.5893 0.5893 0.1024 0.3913 0.3264 0.3264
0.3490 0.3075 0.2743 0.2545 0.2471 0.2400 0.2078 0.1939 0.1726 0.1678
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82032474
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406184.53299145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41263140
PAW double counting = 61548.08727335 -59926.66453754
entropy T*S EENTRO = -0.00030669
eigenvalues EBANDS = -2499.23528168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39271831 eV
energy without entropy = -417.39241162 energy(sigma->0) = -417.39261608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.7563720E-01 (-0.9072409E-03)
number of electron 674.0000011 magnetization -0.2539641
augmentation part 200.2382485 magnetization -0.0334458
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.021911 electrons x Angstroem
Tr[quadrupol] -14243.200402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.352850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79062E-01 rms(broyden)= 0.79061E-01
rms(prec ) = 0.84288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
24.0724 3.7072 2.2642 2.2642 1.8106 1.8106 1.8075 1.1467 1.1467 0.8814
0.8814 0.6523 0.6523 0.6286 0.5828 0.5828 0.4222 0.1024 0.3264 0.3264
0.3534 0.3130 0.3113 0.2611 0.2561 0.2482 0.2078 0.1939 0.1861 0.1725
0.1678 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.29951885
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406171.84736212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30510093
PAW double counting = 61549.30122141 -59927.86807979
entropy T*S EENTRO = -0.00021808
eigenvalues EBANDS = -2511.37870628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46835551 eV
energy without entropy = -417.46813743 energy(sigma->0) = -417.46828281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11366
total energy-change (2. order) :-0.4966871E-01 (-0.7104867E-03)
number of electron 674.0000011 magnetization -0.0448162
augmentation part 200.2369407 magnetization 0.1943106
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.032555 electrons x Angstroem
Tr[quadrupol] -14242.910094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.912856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58682E-01 rms(broyden)= 0.58681E-01
rms(prec ) = 0.60765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
23.9372 4.2668 2.5467 2.5467 1.7734 1.7734 1.5498 1.2525 1.2525 0.9137
0.9137 0.6631 0.6631 0.5934 0.5934 0.6039 0.5566 0.1024 0.3865 0.3264
0.3264 0.3522 0.3099 0.2899 0.2574 0.2501 0.2501 0.2078 0.1939 0.1727
0.1679 0.1694 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.73949575
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406163.77462860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24763559
PAW double counting = 61547.48970087 -59925.99702778
entropy T*S EENTRO = 0.00007297
eigenvalues EBANDS = -2518.94344259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51802421 eV
energy without entropy = -417.51809718 energy(sigma->0) = -417.51804854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11700
total energy-change (2. order) :-0.5828746E-01 (-0.7726480E-03)
number of electron 674.0000011 magnetization 0.1880797
augmentation part 200.2329345 magnetization 0.3450021
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.050971 electrons x Angstroem
Tr[quadrupol] -14242.743399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction -2.690812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40058E-01 rms(broyden)= 0.40058E-01
rms(prec ) = 0.41338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5144
23.8402 4.5777 2.6928 2.6928 1.7713 1.7713 1.4259 1.3663 1.3663 0.9401
0.9401 0.6733 0.6733 0.6262 0.6262 0.5888 0.5888 0.4322 0.1024 0.3264
0.3264 0.3610 0.3610 0.3088 0.2808 0.2561 0.2491 0.2485 0.2078 0.1939
0.1726 0.1679 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96149474
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406159.55656462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21673582
PAW double counting = 61539.20313292 -59917.55934047
entropy T*S EENTRO = -0.00014773
eigenvalues EBANDS = -2522.56179190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57631167 eV
energy without entropy = -417.57616394 energy(sigma->0) = -417.57626243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.5664720E-01 (-0.6027743E-03)
number of electron 674.0000011 magnetization 0.0576551
augmentation part 200.2275386 magnetization 0.1280293
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.065772 electrons x Angstroem
Tr[quadrupol] -14242.632361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -3.275927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25503E-01 rms(broyden)= 0.25502E-01
rms(prec ) = 0.26487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
24.0189 5.4660 2.6211 2.6211 1.7533 1.7533 1.6622 1.6622 1.3270 0.9584
0.9584 0.7460 0.7460 0.6559 0.6559 0.6054 0.5725 0.5725 0.1024 0.4030
0.3264 0.3264 0.3621 0.3224 0.3066 0.2695 0.2563 0.2477 0.2477 0.2078
0.1939 0.1726 0.1679 0.1681 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37632953
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406157.22387495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19038409
PAW double counting = 61532.16625143 -59910.39217897
entropy T*S EENTRO = -0.00034082
eigenvalues EBANDS = -2524.46969876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63295888 eV
energy without entropy = -417.63261806 energy(sigma->0) = -417.63284527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11597
total energy-change (2. order) :-0.9431795E-01 (-0.5368293E-03)
number of electron 674.0000011 magnetization -0.1585706
augmentation part 200.2262969 magnetization -0.0975667
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.080428 electrons x Angstroem
Tr[quadrupol] -14242.456929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -3.765981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19206E-01 rms(broyden)= 0.19205E-01
rms(prec ) = 0.20401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5890
24.3783 7.5026 2.5670 2.5670 2.0166 2.0166 1.7115 1.7115 1.1953 1.0228
1.0228 0.8306 0.8306 0.6596 0.6596 0.6247 0.5904 0.5904 0.4976 0.1024
0.3264 0.3264 0.3852 0.3576 0.3097 0.3061 0.2676 0.2560 0.2489 0.2456
0.2078 0.1939 0.1726 0.1679 0.1681 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88621283
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406152.29257743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09098018
PAW double counting = 61534.62143771 -59912.85016557
entropy T*S EENTRO = -0.00031414
eigenvalues EBANDS = -2528.90301996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72727682 eV
energy without entropy = -417.72696268 energy(sigma->0) = -417.72717211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12034
total energy-change (2. order) :-0.9621463E-01 (-0.6665511E-03)
number of electron 674.0000011 magnetization -0.1193236
augmentation part 200.2286714 magnetization -0.0434397
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.091786 electrons x Angstroem
Tr[quadrupol] -14242.279784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction -4.023953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17856E-01 rms(broyden)= 0.17856E-01
rms(prec ) = 0.19894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6131
24.3680 9.1699 2.7517 2.7517 1.9079 1.9079 1.7354 1.7354 1.0928 1.0928
1.0987 0.8567 0.8567 0.6616 0.6616 0.6636 0.5871 0.5871 0.5838 0.1024
0.4277 0.3264 0.3264 0.3758 0.3529 0.3059 0.3059 0.2661 0.2556 0.2493
0.2454 0.2078 0.1939 0.1726 0.1679 0.1681 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62818355
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406146.77240462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97950954
PAW double counting = 61539.17537611 -59917.44533567
entropy T*S EENTRO = -0.00027111
eigenvalues EBANDS = -2534.10871883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82349146 eV
energy without entropy = -417.82322035 energy(sigma->0) = -417.82340109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.7911898E-01 (-0.2341291E-03)
number of electron 674.0000011 magnetization -0.0206655
augmentation part 200.2293614 magnetization 0.0281714
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.099701 electrons x Angstroem
Tr[quadrupol] -14242.236276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -4.073441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11308E-01 rms(broyden)= 0.11308E-01
rms(prec ) = 0.11857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6331
24.1766 10.6103 2.8816 2.8816 2.3361 1.7572 1.7572 1.3228 1.3228 1.1710
1.1710 0.9424 0.7972 0.7972 0.6604 0.6604 0.5888 0.5888 0.5590 0.5590
0.1024 0.3879 0.3264 0.3264 0.3577 0.3254 0.3087 0.2926 0.2652 0.2557
0.2491 0.2453 0.2078 0.1939 0.1726 0.1679 0.1681 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.57865114
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406145.38024980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90531641
PAW double counting = 61540.80291899 -59919.06947147
entropy T*S EENTRO = -0.00014674
eigenvalues EBANDS = -2535.45979854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90261044 eV
energy without entropy = -417.90246369 energy(sigma->0) = -417.90256152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10805
total energy-change (2. order) :-0.4184889E-01 (-0.6644691E-04)
number of electron 674.0000011 magnetization 0.0125430
augmentation part 200.2303204 magnetization 0.0303179
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.106598 electrons x Angstroem
Tr[quadrupol] -14242.247868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction -4.037212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71366E-02 rms(broyden)= 0.71361E-02
rms(prec ) = 0.78356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6273
24.1446 11.1694 2.9544 2.9544 2.4558 1.7625 1.7625 1.4109 1.4109 1.1521
1.1521 0.8928 0.8378 0.8378 0.6618 0.6618 0.5953 0.5953 0.5602 0.5602
0.1024 0.4419 0.3264 0.3264 0.3851 0.3592 0.3157 0.3050 0.2802 0.2654
0.2555 0.2492 0.2454 0.2078 0.1939 0.1726 0.1679 0.1681 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61483854
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406145.59146410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86809273
PAW double counting = 61543.92676302 -59922.21656241
entropy T*S EENTRO = -0.00021234
eigenvalues EBANDS = -2535.26608433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94445933 eV
energy without entropy = -417.94424699 energy(sigma->0) = -417.94438855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10019
total energy-change (2. order) :-0.1501433E-01 (-0.1919057E-04)
number of electron 674.0000011 magnetization 0.0180568
augmentation part 200.2315961 magnetization 0.0242658
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.111217 electrons x Angstroem
Tr[quadrupol] -14242.268592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction -3.880295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56999E-02 rms(broyden)= 0.56996E-02
rms(prec ) = 0.71410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6239
24.1543 11.5211 3.0130 3.0130 2.4899 1.7640 1.7640 1.5493 1.5493 1.1297
1.0470 1.0470 0.8505 0.8505 0.6638 0.6638 0.6383 0.6383 0.5916 0.5916
0.5936 0.1024 0.3264 0.3264 0.3909 0.3661 0.3484 0.3064 0.3064 0.2712
0.2617 0.2557 0.2491 0.2453 0.2078 0.1939 0.1726 0.1679 0.1681 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77172677
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406145.88716211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85323134
PAW double counting = 61546.06149435 -59924.37867072
entropy T*S EENTRO = -0.00023222
eigenvalues EBANDS = -2535.10003062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.95947366 eV
energy without entropy = -417.95924144 energy(sigma->0) = -417.95939625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9199
total energy-change (2. order) :-0.5979101E-02 (-0.1122496E-04)
number of electron 674.0000011 magnetization 0.0252178
augmentation part 200.2321242 magnetization 0.0272046
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.114505 electrons x Angstroem
Tr[quadrupol] -14242.297284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -3.653371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40968E-02 rms(broyden)= 0.40966E-02
rms(prec ) = 0.46249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6145
24.1213 11.7389 3.0590 3.0590 2.5162 1.7617 1.7617 1.6920 1.6920 1.2490
1.0934 1.0934 0.8606 0.8606 0.6635 0.6635 0.6667 0.6317 0.6317 0.6031
0.6031 0.1024 0.4072 0.3264 0.3264 0.3828 0.3579 0.3193 0.3098 0.2931
0.2078 0.2662 0.2568 0.2550 0.2454 0.2487 0.1939 0.1726 0.1679 0.1681
0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99862864
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406146.40808441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84955654
PAW double counting = 61545.63564584 -59923.95604600
entropy T*S EENTRO = -0.00023573
eigenvalues EBANDS = -2534.80508721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96545276 eV
energy without entropy = -417.96521703 energy(sigma->0) = -417.96537418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8601
total energy-change (2. order) :-0.2524041E-02 (-0.5850598E-05)
number of electron 674.0000011 magnetization 0.0248068
augmentation part 200.2321270 magnetization 0.0229744
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.117585 electrons x Angstroem
Tr[quadrupol] -14242.347087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -3.050005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28065E-02 rms(broyden)= 0.28062E-02
rms(prec ) = 0.30343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6038
24.1007 11.8478 3.1387 3.1387 2.5329 1.7594 1.7594 1.7868 1.7868 1.2817
1.1349 1.1349 0.8789 0.8789 0.6630 0.6630 0.7072 0.7072 0.6619 0.5890
0.5890 0.4906 0.1024 0.3264 0.3264 0.3982 0.3733 0.3578 0.3140 0.3059
0.2872 0.2078 0.1939 0.2658 0.2557 0.2492 0.2449 0.2475 0.1726 0.1679
0.1681 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60197353
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406147.07948683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84958491
PAW double counting = 61544.89764851 -59923.21997011
entropy T*S EENTRO = -0.00024795
eigenvalues EBANDS = -2534.73764842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96797680 eV
energy without entropy = -417.96772885 energy(sigma->0) = -417.96789415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7297
total energy-change (2. order) :-0.9515873E-03 (-0.1871082E-05)
number of electron 674.0000011 magnetization 0.0188434
augmentation part 200.2320400 magnetization 0.0163664
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.119546 electrons x Angstroem
Tr[quadrupol] -14242.372943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction -2.744180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24184E-02 rms(broyden)= 0.24181E-02
rms(prec ) = 0.29869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
24.1028 11.9301 3.1010 3.1010 2.4961 1.9273 1.9273 1.7587 1.7587 1.3104
1.2063 1.2063 0.9125 0.9125 0.7733 0.7733 0.6620 0.6620 0.6270 0.5941
0.5941 0.5417 0.4581 0.1024 0.3929 0.3264 0.3264 0.3654 0.3433 0.3067
0.3067 0.2078 0.1939 0.2799 0.2647 0.2556 0.2495 0.2452 0.2440 0.1726
0.1679 0.1681 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90778480
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406147.51333853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84886774
PAW double counting = 61544.95773015 -59923.29013691
entropy T*S EENTRO = -0.00028062
eigenvalues EBANDS = -2534.59972457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96892839 eV
energy without entropy = -417.96864777 energy(sigma->0) = -417.96883485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7037
total energy-change (2. order) :-0.7705556E-03 (-0.1510003E-05)
number of electron 674.0000011 magnetization 0.0086886
augmentation part 200.2316580 magnetization 0.0070380
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.123996 electrons x Angstroem
Tr[quadrupol] -14242.131971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction -7.655793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39078E-02 rms(broyden)= 0.39077E-02
rms(prec ) = 0.56300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5764
24.1331 11.9951 2.8659 2.8659 2.6525 2.6525 1.7603 1.7603 1.4952 1.4952
1.1179 1.1179 1.0338 1.0338 0.8488 0.8488 0.6631 0.6631 0.6092 0.6092
0.5970 0.5970 0.5023 0.1024 0.3992 0.3890 0.3264 0.3264 0.3540 0.3304
0.3060 0.3060 0.2078 0.1939 0.2744 0.2641 0.2556 0.2493 0.2454 0.2417
0.1726 0.1679 0.1681 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.99614087
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406148.03188818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84980126
PAW double counting = 61544.33415302 -59922.66906275
entropy T*S EENTRO = -0.00028735
eigenvalues EBANDS = -2529.16872537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96969894 eV
energy without entropy = -417.96941159 energy(sigma->0) = -417.96960316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6772
total energy-change (2. order) :-0.5994568E-03 (-0.8588787E-06)
number of electron 674.0000011 magnetization 0.0067082
augmentation part 200.2315756 magnetization 0.0067686
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.127395 electrons x Angstroem
Tr[quadrupol] -14242.019040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction -10.146214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27815E-02 rms(broyden)= 0.27814E-02
rms(prec ) = 0.41124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6136
23.9654 12.0006 3.6005 2.4345 2.0857 2.0857 1.7706 1.7706 1.2765 1.2203
1.2203 0.9466 0.9466 0.6965 0.6965 0.6322 0.6322 0.5306 0.5306 0.1114
0.4238 0.4238 0.3752 0.3555 0.1650 0.1726 0.1681 0.1681 0.1938 0.2077
0.3212 0.3091 0.3036 0.2740 0.2740 0.2644 0.2532 0.2493 0.2461 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.50569472
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406148.30248469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85098475
PAW double counting = 61543.47144140 -59921.80168886
entropy T*S EENTRO = -0.00027662
eigenvalues EBANDS = -2526.41413867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97029840 eV
energy without entropy = -417.97002178 energy(sigma->0) = -417.97020619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6577
total energy-change (2. order) :-0.3878212E-03 (-0.5608922E-06)
number of electron 674.0000011 magnetization 0.0062346
augmentation part 200.2318104 magnetization 0.0064103
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.128321 electrons x Angstroem
Tr[quadrupol] -14241.984509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000482 eV
added-field ion interaction -10.985690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15885E-02 rms(broyden)= 0.15882E-02
rms(prec ) = 0.21764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5946
23.9612 12.0162 3.7274 2.4242 1.7619 1.7619 2.0638 2.0638 1.6940 1.1821
1.1821 0.9607 0.9607 0.6802 0.6802 0.6375 0.6375 0.5828 0.4610 0.4610
0.0818 0.4586 0.4036 0.3743 0.3444 0.1649 0.1726 0.1680 0.1680 0.1938
0.2076 0.3174 0.3174 0.3032 0.2745 0.2711 0.2643 0.2413 0.2500 0.2456
0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.66621104
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406148.45621794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85019880
PAW double counting = 61543.81460400 -59922.15160704
entropy T*S EENTRO = -0.00027734
eigenvalues EBANDS = -2525.41376731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97068622 eV
energy without entropy = -417.97040888 energy(sigma->0) = -417.97059377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6397
total energy-change (2. order) :-0.2481591E-03 (-0.4969796E-06)
number of electron 674.0000011 magnetization 0.0016097
augmentation part 200.2317886 magnetization 0.0017762
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.128816 electrons x Angstroem
Tr[quadrupol] -14241.972163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000485 eV
added-field ion interaction -11.412437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11362E-02 rms(broyden)= 0.11357E-02
rms(prec ) = 0.15014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
23.9563 11.9973 3.7735 2.3249 2.3249 1.7705 1.7705 1.9236 1.9236 1.1720
1.1720 0.9256 0.9256 0.7943 0.6481 0.6481 0.6017 0.6017 0.6393 0.5701
0.0638 0.4484 0.4202 0.3798 0.3516 0.1649 0.1726 0.1680 0.1680 0.1938
0.2076 0.3294 0.3147 0.3035 0.2856 0.2752 0.2657 0.2612 0.2408 0.2535
0.2500 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.23946063
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406148.76044999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85125424
PAW double counting = 61543.48682140 -59921.82339793
entropy T*S EENTRO = -0.00027662
eigenvalues EBANDS = -2524.68451568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97093438 eV
energy without entropy = -417.97065776 energy(sigma->0) = -417.97084217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4617
total energy-change (2. order) :-0.1173919E-03 (-0.1101384E-06)
number of electron 674.0000011 magnetization -0.0028606
augmentation part 200.2317031 magnetization -0.0014540
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.129257 electrons x Angstroem
Tr[quadrupol] -14241.972775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000489 eV
added-field ion interaction -11.451534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63019E-03 rms(broyden)= 0.62967E-03
rms(prec ) = 0.74355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5688
23.9774 11.9686 3.9473 2.4973 2.4973 1.7717 1.7717 1.9149 1.9149 1.1805
1.1805 0.9208 0.9208 0.8440 0.7679 0.7679 0.6574 0.6119 0.6119 0.5425
0.0678 0.4575 0.4575 0.4033 0.3759 0.3522 0.1649 0.1680 0.1680 0.1726
0.1938 0.2076 0.3233 0.3146 0.3036 0.2741 0.2741 0.2656 0.2408 0.2453
0.2578 0.2500 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.20036016
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406148.90682277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85176493
PAW double counting = 61543.25341237 -59921.58954790
entropy T*S EENTRO = -0.00027319
eigenvalues EBANDS = -2524.50011494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97105177 eV
energy without entropy = -417.97077859 energy(sigma->0) = -417.97096071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4265
total energy-change (2. order) :-0.1887316E-03 (-0.7784683E-07)
number of electron 674.0000011 magnetization -0.0016386
augmentation part 200.2316300 magnetization 0.0007799
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.129540 electrons x Angstroem
Tr[quadrupol] -14241.972492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000491 eV
added-field ion interaction -11.476553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50375E-03 rms(broyden)= 0.50310E-03
rms(prec ) = 0.54722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5710
23.9803 11.9502 4.3734 2.7877 2.4537 1.7669 1.7669 1.9713 1.9713 1.2661
1.2661 0.9490 0.9490 0.9739 0.7778 0.7207 0.7207 0.6073 0.6073 0.5781
0.5781 0.0653 0.4343 0.4343 0.3867 0.3674 0.3487 0.1649 0.1680 0.1680
0.1726 0.1938 0.2076 0.3217 0.3143 0.3037 0.2754 0.2693 0.2652 0.2408
0.2454 0.2575 0.2501 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.17533894
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406149.03974033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85206702
PAW double counting = 61543.15486394 -59921.49116054
entropy T*S EENTRO = -0.00027681
eigenvalues EBANDS = -2524.34250230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97124050 eV
energy without entropy = -417.97096369 energy(sigma->0) = -417.97114823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5151
total energy-change (2. order) :-0.2717450E-03 (-0.2214568E-06)
number of electron 674.0000011 magnetization 0.0005483
augmentation part 200.2315240 magnetization 0.0023634
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.129360 electrons x Angstroem
Tr[quadrupol] -14242.011286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000490 eV
added-field ion interaction -10.688675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87392E-03 rms(broyden)= 0.87353E-03
rms(prec ) = 0.12493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
19.9131 11.6969 4.0308 2.4856 2.4856 1.7488 1.7488 1.7861 1.3186 1.3186
0.9650 0.9650 0.8319 0.6920 0.6920 0.6050 0.5429 0.5429 0.0508 0.5046
0.4157 0.3868 0.3868 0.3515 0.1937 0.1649 0.1681 0.1681 0.1724 0.3158
0.3158 0.3065 0.2953 0.2318 0.2737 0.2640 0.2418 0.2516 0.2516 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.96321872
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406149.23815043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85258059
PAW double counting = 61543.16143347 -59921.49822682
entropy T*S EENTRO = -0.00027387
eigenvalues EBANDS = -2524.93226348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97151225 eV
energy without entropy = -417.97123838 energy(sigma->0) = -417.97142096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3617
total energy-change (2. order) :-0.1392306E-03 (-0.9300533E-07)
number of electron 674.0000011 magnetization -0.0008305
augmentation part 200.2314846 magnetization 0.0002524
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.129503 electrons x Angstroem
Tr[quadrupol] -14242.027798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000491 eV
added-field ion interaction -10.314148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33283E-03 rms(broyden)= 0.33183E-03
rms(prec ) = 0.41815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
20.0133 11.7085 4.1272 2.7733 2.4640 1.7513 1.7513 1.8365 1.3325 1.3325
0.9502 0.9502 0.9906 0.6967 0.6922 0.6922 0.5501 0.5421 0.5421 0.0360
0.4532 0.4162 0.3993 0.3738 0.3490 0.1936 0.1649 0.1723 0.1680 0.1680
0.3193 0.3052 0.3052 0.2958 0.2317 0.2737 0.2641 0.2418 0.2516 0.2516
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.33774406
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406149.29366825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85263125
PAW double counting = 61543.23176105 -59921.56889782
entropy T*S EENTRO = -0.00027801
eigenvalues EBANDS = -2525.25111332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97165148 eV
energy without entropy = -417.97137347 energy(sigma->0) = -417.97155881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) :-0.1895757E-03 (-0.9340361E-07)
number of electron 674.0000011 magnetization -0.0012986
augmentation part 200.2314693 magnetization -0.0000567
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.129403 electrons x Angstroem
Tr[quadrupol] -14242.044895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000490 eV
added-field ion interaction -9.920071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47673E-03 rms(broyden)= 0.47605E-03
rms(prec ) = 0.65560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
19.9846 11.7141 4.2707 3.1633 2.4141 2.0069 1.7474 1.7474 1.2792 1.2376
1.2376 0.9829 0.9829 0.7927 0.7927 0.6567 0.5673 0.5673 0.5769 0.5301
0.0360 0.4141 0.4009 0.3780 0.3597 0.1937 0.1649 0.1724 0.1680 0.1680
0.3245 0.3182 0.3068 0.3068 0.2956 0.2319 0.2737 0.2642 0.2420 0.2458
0.2550 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.73182221
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406149.33540735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85256874
PAW double counting = 61543.21464549 -59921.55173125
entropy T*S EENTRO = -0.00027580
eigenvalues EBANDS = -2525.60363267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97184105 eV
energy without entropy = -417.97156526 energy(sigma->0) = -417.97174912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3383
total energy-change (2. order) :-0.1675836E-03 (-0.4634151E-07)
number of electron 674.0000011 magnetization -0.0016246
augmentation part 200.2314718 magnetization -0.0004504
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.129334 electrons x Angstroem
Tr[quadrupol] -14242.060821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000489 eV
added-field ion interaction -9.528864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25671E-03 rms(broyden)= 0.25544E-03
rms(prec ) = 0.29811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
19.9520 11.7162 4.5517 3.4483 2.3658 2.2032 1.7049 1.7049 1.3758 1.3758
1.2449 0.9658 0.9658 0.9519 0.7789 0.6375 0.6375 0.5663 0.5663 0.5370
0.0361 0.4437 0.4069 0.3844 0.3844 0.3576 0.1936 0.1649 0.1680 0.1680
0.1724 0.3194 0.3194 0.3060 0.2936 0.2936 0.2321 0.2739 0.2644 0.2420
0.2542 0.2508 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.12303001
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406149.35313111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85242685
PAW double counting = 61543.22270498 -59921.55975202
entropy T*S EENTRO = -0.00027692
eigenvalues EBANDS = -2525.97718000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97200864 eV
energy without entropy = -417.97173172 energy(sigma->0) = -417.97191633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.1506494E-03 (-0.5300466E-07)
number of electron 674.0000011 magnetization -0.0014570
augmentation part 200.2314815 magnetization -0.0004105
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.129169 electrons x Angstroem
Tr[quadrupol] -14242.096313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000488 eV
added-field ion interaction -8.745921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19041E-03 rms(broyden)= 0.18870E-03
rms(prec ) = 0.19438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
19.9511 11.7304 4.8681 3.7598 2.3822 2.3822 1.7147 1.7147 1.6087 1.3338
1.3338 1.0434 0.9547 0.9547 0.8121 0.7624 0.0356 0.6532 0.5819 0.5819
0.5400 0.5400 0.4180 0.4180 0.3863 0.3764 0.1649 0.1724 0.1680 0.1680
0.1937 0.3415 0.3153 0.3153 0.2321 0.3078 0.2887 0.2887 0.2420 0.2458
0.2540 0.2509 0.2641 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.90597391
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406149.37610784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85228791
PAW double counting = 61543.23305144 -59921.57009976
entropy T*S EENTRO = -0.00027775
eigenvalues EBANDS = -2526.73715677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97215929 eV
energy without entropy = -417.97188154 energy(sigma->0) = -417.97206670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3491
total energy-change (2. order) :-0.1058241E-03 (-0.4840626E-07)
number of electron 674.0000011 magnetization -0.0007620
augmentation part 200.2314871 magnetization 0.0000606
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.128998 electrons x Angstroem
Tr[quadrupol] -14242.132628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000487 eV
added-field ion interaction -7.964628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16769E-03 rms(broyden)= 0.16575E-03
rms(prec ) = 0.17431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
12.0796 4.8937 4.8937 3.6352 2.4407 2.4407 1.9862 1.2151 1.2151 1.3626
1.1158 0.9805 0.9805 0.8098 0.7014 0.0337 0.5840 0.5840 0.5941 0.5525
0.4536 0.1721 0.1680 0.1680 0.1649 0.3953 0.3856 0.3683 0.3388 0.3388
0.3190 0.3117 0.2892 0.2892 0.2410 0.2436 0.2475 0.2507 0.2635 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.68726809
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406149.39227273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85221088
PAW double counting = 61543.23367103 -59921.57065992
entropy T*S EENTRO = -0.00027689
eigenvalues EBANDS = -2527.50237514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97226511 eV
energy without entropy = -417.97198823 energy(sigma->0) = -417.97217282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3182
total energy-change (2. order) :-0.5216336E-04 (-0.3462544E-07)
number of electron 674.0000011 magnetization -0.0011688
augmentation part 200.2314881 magnetization -0.0006427
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.128913 electrons x Angstroem
Tr[quadrupol] -14242.170037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction -7.190135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13026E-03 rms(broyden)= 0.12776E-03
rms(prec ) = 0.14270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
12.0834 5.3347 5.3347 3.6692 2.5399 2.5399 2.0082 1.5032 1.2140 1.2140
1.2691 0.9945 0.9945 0.7852 0.7304 0.6363 0.6363 0.5775 0.5775 0.0404
0.4761 0.4458 0.1720 0.1680 0.1680 0.1649 0.3908 0.3717 0.3403 0.3403
0.3350 0.3190 0.3079 0.2409 0.2435 0.2475 0.2504 0.2635 0.2956 0.2846
0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.46176249
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406149.40750842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85221553
PAW double counting = 61543.23037074 -59921.56732478
entropy T*S EENTRO = -0.00027674
eigenvalues EBANDS = -2528.26172566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97231728 eV
energy without entropy = -417.97204054 energy(sigma->0) = -417.97222503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3229
total energy-change (2. order) :-0.4096355E-04 (-0.4109673E-07)
number of electron 674.0000011 magnetization -0.0008337
augmentation part 200.2314867 magnetization -0.0002914
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.128886 electrons x Angstroem
Tr[quadrupol] -14242.207524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction -6.419505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11966E-03 rms(broyden)= 0.11693E-03
rms(prec ) = 0.13849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
12.0895 5.7633 5.7633 3.6660 2.5962 2.5962 2.0421 1.6107 1.2238 1.2238
1.3593 1.0246 1.0246 0.7760 0.7760 0.6744 0.6744 0.5754 0.5754 0.5698
0.0404 0.4475 0.3939 0.3740 0.1721 0.1680 0.1680 0.1649 0.3435 0.3435
0.3389 0.3196 0.3121 0.2967 0.2858 0.2638 0.2375 0.2416 0.2449 0.2494
0.2537 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.23239224
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406149.40815625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85217371
PAW double counting = 61543.22486912 -59921.56182598
entropy T*S EENTRO = -0.00027812
eigenvalues EBANDS = -2529.03170252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97235824 eV
energy without entropy = -417.97208012 energy(sigma->0) = -417.97226553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2820
total energy-change (2. order) :-0.2142957E-04 (-0.1937858E-07)
number of electron 674.0000011 magnetization -0.0005890
augmentation part 200.2314727 magnetization -0.0002032
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.128869 electrons x Angstroem
Tr[quadrupol] -14242.265256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction -5.265188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83496E-04 rms(broyden)= 0.79541E-04
rms(prec ) = 0.86519E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
12.0996 6.6436 5.4960 3.6526 2.7147 2.5084 2.0651 1.7186 1.2175 1.2175
1.3438 1.0343 1.0343 0.8419 0.8419 0.7232 0.6649 0.0404 0.5782 0.5782
0.5728 0.4604 0.4118 0.1939 0.1649 0.1681 0.1681 0.1722 0.3947 0.3626
0.3626 0.3331 0.3216 0.3216 0.3124 0.2410 0.2434 0.2480 0.2499 0.2943
0.2638 0.2817 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.38670919
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406149.41608939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85221058
PAW double counting = 61543.22815808 -59921.56512321
entropy T*S EENTRO = -0.00027761
eigenvalues EBANDS = -2530.17813688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97237967 eV
energy without entropy = -417.97210205 energy(sigma->0) = -417.97228713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2719
total energy-change (2. order) :-0.1026265E-04 (-0.1866891E-07)
number of electron 674.0000011 magnetization -0.0002047
augmentation part 200.2314697 magnetization 0.0000604
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.128891 electrons x Angstroem
Tr[quadrupol] -14242.323319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction -4.112392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59182E-04 rms(broyden)= 0.53460E-04
rms(prec ) = 0.58231E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
12.1214 8.1478 4.6395 3.7925 2.8885 2.3240 2.1799 1.9867 1.2399 1.2399
1.4059 1.1097 1.0125 1.0125 0.8049 0.7347 0.6727 0.6727 0.0397 0.5750
0.5750 0.5378 0.4473 0.1791 0.1721 0.1649 0.1680 0.1680 0.3954 0.3723
0.3723 0.3422 0.3422 0.3190 0.3133 0.2956 0.2317 0.2857 0.2747 0.2623
0.2623 0.2411 0.2504 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.53950519
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406149.41769510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85222614
PAW double counting = 61543.22846270 -59921.56541464
entropy T*S EENTRO = -0.00027741
eigenvalues EBANDS = -2531.32936639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97238993 eV
energy without entropy = -417.97211252 energy(sigma->0) = -417.97229746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2638
total energy-change (2. order) :-0.9363233E-05 (-0.1235516E-07)
number of electron 674.0000011 magnetization -0.0002047
augmentation part 200.2314697 magnetization 0.0000604
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.128939 electrons x Angstroem
Tr[quadrupol] -14242.361921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction -3.344510 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30738644
Ewald energy TEWEN = 356234.76953625
-Hartree energ DENC = -406149.41614729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85223976
PAW double counting = 61543.23194242 -59921.56887628
entropy T*S EENTRO = -0.00027792
eigenvalues EBANDS = -2532.09883600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97239929 eV
energy without entropy = -417.97212138 energy(sigma->0) = -417.97230666
--------------------------------------------------------------------------------------------------------
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 -73.8330 2 -73.8359 3 -73.8470 4 -73.8529 5 -73.8174
6 -73.8176 7 -73.8254 8 -73.8226 9 -73.8606 10 -73.8322
11 -73.8502 12 -73.8321 13 -73.8443 14 -73.8483 15 -73.8498
16 -73.8295 17 -74.3619 18 -74.3624 19 -74.3449 20 -74.3337
21 -74.3658 22 -74.3612 23 -74.3444 24 -74.3606 25 -74.3306
26 -74.3564 27 -74.3549 28 -74.3624 29 -74.3686 30 -74.3709
31 -74.3663 32 -74.3315 33 -74.3642 34 -74.3517 35 -74.3620
36 -74.3624 37 -74.3642 38 -74.3528 39 -74.3576 40 -74.3668
41 -74.3344 42 -74.3492 43 -74.3463 44 -74.3349 45 -74.3272
46 -74.3523 47 -74.3750 48 -74.3534 49 -73.8456 50 -73.8627
51 -73.8669 52 -73.8705 53 -74.1924 54 -73.8212 55 -73.8547
56 -73.8674 57 -73.8736 58 -73.8510 59 -73.8520 60 -73.8414
61 -73.8690 62 -73.8386 63 -73.8174 64 -73.8655 65 -40.1251
66 -39.7812 67 -39.4811 68 -40.6671 69 -76.8314 70 -77.0914
71 -76.9409 72 -75.8989 73 -95.1162
E-fermi : -0.1944 XC(G=0): -5.1148 alpha+bet : -5.3888
Fermi energy: -0.1944185793
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4713 1.00000
2 -21.4747 1.00000
3 -21.0169 1.00000
4 -20.5002 1.00000
5 -12.6823 1.00000
6 -9.7848 1.00000
7 -9.7650 1.00000
8 -9.3722 1.00000
9 -8.4381 1.00000
10 -7.9593 1.00000
11 -7.9431 1.00000
12 -7.9403 1.00000
13 -7.9355 1.00000
14 -7.9338 1.00000
15 -7.9311 1.00000
16 -7.6782 1.00000
17 -7.3077 1.00000
18 -7.2589 1.00000
19 -7.1068 1.00000
20 -7.0100 1.00000
21 -7.0058 1.00000
22 -6.9958 1.00000
23 -6.9298 1.00000
24 -6.8682 1.00000
25 -6.8657 1.00000
26 -6.8638 1.00000
27 -6.8577 1.00000
28 -6.8551 1.00000
29 -6.8516 1.00000
30 -6.8478 1.00000
31 -6.8388 1.00000
32 -6.5928 1.00000
33 -6.4031 1.00000
34 -6.4009 1.00000
35 -6.3812 1.00000
36 -6.1173 1.00000
37 -6.1149 1.00000
38 -6.1103 1.00000
39 -6.1054 1.00000
40 -6.1020 1.00000
41 -6.1007 1.00000
42 -6.0989 1.00000
43 -6.0970 1.00000
44 -6.0944 1.00000
45 -6.0889 1.00000
46 -6.0852 1.00000
47 -6.0823 1.00000
48 -6.0821 1.00000
49 -6.0770 1.00000
50 -6.0731 1.00000
51 -6.0110 1.00000
52 -6.0071 1.00000
53 -6.0024 1.00000
54 -5.9418 1.00000
55 -5.9362 1.00000
56 -5.9287 1.00000
57 -5.9279 1.00000
58 -5.9239 1.00000
59 -5.9110 1.00000
60 -5.7635 1.00000
61 -5.7579 1.00000
62 -5.7524 1.00000
63 -5.7450 1.00000
64 -5.7360 1.00000
65 -5.7208 1.00000
66 -5.6231 1.00000
67 -5.6169 1.00000
68 -5.6129 1.00000
69 -5.6110 1.00000
70 -5.6050 1.00000
71 -5.6020 1.00000
72 -5.4329 1.00000
73 -5.2806 1.00000
74 -5.2708 1.00000
75 -5.2672 1.00000
76 -5.2662 1.00000
77 -5.2613 1.00000
78 -5.2547 1.00000
79 -5.2003 1.00000
80 -5.1788 1.00000
81 -5.1733 1.00000
82 -5.1258 1.00000
83 -5.1136 1.00000
84 -5.1123 1.00000
85 -5.1043 1.00000
86 -5.0974 1.00000
87 -5.0936 1.00000
88 -5.0698 1.00000
89 -5.0691 1.00000
90 -5.0650 1.00000
91 -5.0641 1.00000
92 -5.0583 1.00000
93 -5.0529 1.00000
94 -5.0462 1.00000
95 -4.7131 1.00000
96 -4.6745 1.00000
97 -4.6635 1.00000
98 -4.6630 1.00000
99 -4.6498 1.00000
100 -4.6432 1.00000
101 -4.6208 1.00000
102 -4.6083 1.00000
103 -4.6054 1.00000
104 -4.6031 1.00000
105 -4.6006 1.00000
106 -4.5963 1.00000
107 -4.5939 1.00000
108 -4.5912 1.00000
109 -4.5881 1.00000
110 -4.5860 1.00000
111 -4.5802 1.00000
112 -4.5745 1.00000
113 -4.5029 1.00000
114 -4.4670 1.00000
115 -4.4630 1.00000
116 -4.4609 1.00000
117 -4.4569 1.00000
118 -4.4520 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) -37.78912
E6 (eV) : -19.9907
E8 (eV) : -17.7984
% 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 391663.99500391497.23834************ -254.92751 -156.73512 114.07544
Hartree401988.85219401825.19141************ -210.88497 -139.47950 82.18598
E(xc) -2991.19658 -2991.12059 -3009.40657 -0.14139 -0.11409 0.10313
Local ************************812436.92606 462.88663 302.46349 -190.45536
n-local 304.24585 300.01720 241.52173 0.76577 2.00163 2.40578
augment 3337.34129 3339.24957 3449.04237 -0.43381 -1.62012 -1.01982
Kinetic 9877.51247 9863.12263 10141.11147 2.54070 -5.49698 -6.41022
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76367 -39.70874 -26.90320 0.02819 0.01988 -0.01002
-------------------------------------------------------------------------------------
Total -68.62219 -68.30044 -5.45852 -0.16639 1.03920 0.87491
in kB -35.55021 -35.38352 -2.82782 -0.08620 0.53837 0.45325
external pressure = -24.59 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)
-----------------------------------------------------------------------------------
10.96558 6.35026 0.03916 0.002207 0.001719 0.005902
9.58191 8.75278 0.03796 0.002400 0.000538 0.012039
8.19608 6.35286 0.05983 0.003166 -0.003511 0.006219
6.81026 8.75105 0.06072 -0.000251 0.003787 0.004630
12.34995 3.94978 0.03254 0.000426 -0.001691 -0.002036
10.96737 1.55001 0.04076 -0.000828 0.003688 0.008030
9.58264 3.95094 0.04537 0.001289 -0.001336 0.004188
2.65130 1.55027 0.02779 -0.000601 0.003446 0.006259
15.12613 8.75171 0.06197 0.000016 0.001880 0.002565
13.73842 6.35299 0.04497 -0.001697 -0.001779 0.005893
12.35154 8.75206 0.04566 0.001005 0.000086 0.006522
5.42568 6.35309 0.06086 -0.000744 -0.001752 0.000462
8.19697 1.55022 0.04389 -0.000268 0.001800 0.010540
6.81270 3.95152 0.05474 -0.000412 0.001182 0.000777
5.42411 1.54926 0.04326 0.001669 0.003800 -0.002496
4.03825 3.95033 0.03883 -0.001577 0.001205 -0.002793
12.35048 7.14536 2.33712 -0.002863 -0.003589 0.008585
10.96228 4.74179 2.33979 -0.003910 -0.002064 0.000009
9.57936 7.15026 2.34274 -0.004395 -0.004466 0.011361
13.73536 4.74408 2.32540 0.008168 -0.000648 0.016320
10.96519 9.54583 2.34183 -0.002581 -0.004026 0.004229
4.03496 2.34330 2.32821 -0.002567 -0.003586 0.005083
8.19657 9.54603 2.33698 -0.006076 -0.004700 0.009319
12.34657 2.33734 2.32921 -0.001456 -0.002516 0.003545
8.18993 4.74843 2.35579 -0.009201 -0.002069 0.011682
6.80329 7.14160 2.37262 -0.004794 -0.007604 0.014228
5.42088 4.74383 2.34858 -0.003769 0.006543 0.019166
15.12567 7.14175 2.36078 0.001957 -0.010840 0.009749
9.58045 2.33987 2.34229 -0.003110 -0.001241 0.008697
13.73523 9.54301 2.34657 -0.002369 -0.001598 0.006750
6.80845 2.34301 2.34188 -0.003604 -0.005376 0.003131
16.50958 9.53182 2.36061 -0.003035 -0.002324 0.004459
5.42264 3.12708 4.59275 -0.005964 0.002108 -0.010944
4.02920 5.52911 4.60151 0.003140 -0.002345 -0.007758
2.62936 3.12878 4.57345 0.019590 0.003399 -0.009068
12.33952 5.52971 4.58592 0.005127 -0.005753 -0.017337
6.81225 0.73911 4.60289 -0.005582 -0.012291 -0.019414
10.96203 7.93496 4.59974 -0.005567 -0.011469 -0.017028
4.03025 0.73655 4.59503 -0.009506 -0.012597 -0.022849
13.73272 7.94083 4.60399 -0.006074 -0.011768 -0.016382
9.57358 5.53255 4.60776 -0.008661 -0.014033 -0.018190
8.20065 3.13641 4.60537 -0.015162 -0.003875 -0.015553
6.79522 5.53341 4.63655 -0.005540 0.000445 -0.003533
10.95581 3.13123 4.60830 -0.007648 -0.004549 -0.022552
8.19199 7.93844 4.61174 -0.007097 -0.009413 -0.017014
1.25439 0.72872 4.60107 -0.004905 -0.011135 -0.017950
5.41857 7.91299 4.65925 -0.001327 -0.005014 -0.020150
9.58186 0.73254 4.60623 -0.006862 -0.006304 -0.018094
6.81079 3.89177 6.89905 -0.009401 0.005938 0.024564
5.41482 1.51182 6.89748 -0.005380 -0.000275 -0.009148
4.00737 3.88653 6.84648 0.009446 0.003677 0.038557
8.19152 1.52101 6.91612 -0.016094 -0.006950 0.000691
5.40871 6.30107 6.95461 -0.024830 -0.003459 0.101956
15.10607 8.73774 6.91007 -0.007148 -0.004310 -0.000752
13.70023 6.32489 6.86413 0.000786 -0.010491 0.027148
12.33985 8.72948 6.90051 -0.005387 -0.014609 -0.002025
2.63598 1.51592 6.89417 0.004505 -0.000537 -0.006421
12.33378 3.92188 6.89678 0.002170 -0.012625 -0.009845
10.95780 1.52588 6.91267 -0.006963 -0.010958 -0.006328
9.57354 3.92288 6.93643 -0.005192 -0.017230 -0.018778
9.57139 8.72346 6.90235 -0.009102 -0.014055 -0.002171
8.20134 6.32093 6.91504 -0.003032 -0.014435 0.033196
6.80933 8.73199 6.91850 0.002941 -0.005747 -0.004246
10.95214 6.32587 6.90436 -0.000028 -0.018628 -0.010723
8.73995 3.16975 9.23892 -0.085372 0.028348 0.020192
8.30817 5.66160 9.05504 -0.029426 0.000616 0.198194
5.59828 5.16951 9.49328 0.048620 0.078167 0.052475
5.35161 6.73184 9.62270 0.053101 0.110057 0.024257
8.32875 5.73580 10.07460 0.026670 -0.053098 0.150711
5.06312 5.94671 9.12296 -0.016184 0.109971 0.014120
8.80536 3.26443 10.23649 0.121895 -0.062510 0.061824
6.46136 4.10072 10.34654 0.244606 0.040481 0.079860
7.83456 4.39598 10.84824 -0.191355 0.014299 -0.706504
-----------------------------------------------------------------------------------
total drift: 0.000034 -0.000559 -0.003852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7615239678 eV
energy without entropy= -455.7612460514 energy(sigma->0) = -455.76143133
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 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 7.836
26 0.365 0.272 7.196 7.833
27 0.365 0.273 7.197 7.835
28 0.365 0.273 7.196 7.834
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.835
31 0.365 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 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.272 7.198 7.834
40 0.366 0.273 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 0.215 7.214 7.803
50 0.376 0.215 7.202 7.793
51 0.376 0.215 7.212 7.803
52 0.377 0.218 7.202 7.797
53 0.355 0.240 7.165 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 7.216 7.819
63 0.374 0.212 7.209 7.795
64 0.375 0.216 7.201 7.793
65 1.120 0.617 0.327 2.064
66 1.110 0.626 0.313 2.050
67 1.116 0.709 0.332 2.157
68 1.174 0.622 0.351 2.147
69 0.151 0.632 0.000 0.783
70 0.147 0.641 0.000 0.787
71 0.150 0.634 0.000 0.785
72 0.152 0.629 0.000 0.781
73 0.518 0.670 0.099 1.287
--------------------------------------------------
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): 5229.419
User time (sec): 4177.257
System time (sec): 1052.162
Elapsed time (sec): 5231.939
Maximum memory used (kb): 217156.
Average memory used (kb): N/A
Minor page faults: 196106
Major page faults: 0
Voluntary context switches: 3615