iterations/neb0_image05_iter18_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 2024.09.18 18:47:30
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.79 19 2.80
21 2.80
3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.80
26 2.80
4 0.158 0.911 0.002- 8 2.77 2 2.77 9 2.77 6 2.77 12 2.77 3 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.80 18 2.80
20 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80
32 2.81
7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80
25 2.81
8 0.158 0.161 0.002- 16 2.77 4 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.80 23 2.80
22 2.80
9 0.908 0.911 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 30 2.79 32 2.80
28 2.80
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.79 20 2.79
28 2.80
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 9 2.77 13 2.77 30 2.79 17 2.80
21 2.80
12 0.158 0.661 0.002- 3 2.77 4 2.77 14 2.77 9 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.80
13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 14 2.77 12 2.77 20 2.79 22 2.80
27 2.80
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.78 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.78 20 2.78
25 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 41 2.77 25 2.77 26 2.77
18 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.77
18 2.78 16 2.79 10 2.79 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 22 2.77 31 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 27 2.77 21 2.77 20 2.77 23 2.77
24 2.77 15 2.79 16 2.80 8 2.80
23 0.241 0.994 0.081- 39 2.76 46 2.76 19 2.77 45 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.79 2 2.79 8 2.80
24 0.992 0.244 0.081- 35 2.76 46 2.76 44 2.77 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77
32 2.78 6 2.80 8 2.80 5 2.80
25 0.491 0.494 0.081- 41 2.76 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.78 18 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 28 2.76 27 2.76 25 2.77 32 2.77 47 2.77 43 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.81
27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.77 33 2.77 25 2.77 20 2.77 22 2.77 31 2.77
43 2.77 14 2.80 16 2.80 12 2.80
28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 27 2.77 32 2.77 20 2.77 47 2.77 17 2.78
30 2.78 12 2.80 10 2.80 9 2.80
29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 24 2.77 31 2.77 30 2.77 25 2.78
32 2.78 13 2.80 7 2.80 6 2.80
30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.78 9 2.79 11 2.79 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.77 14 2.80 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78
47 2.79 9 2.80 4 2.80 6 2.81
33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 43 2.77 42 2.77 37 2.77 34 2.77 51 2.77
39 2.78 35 2.78 49 2.80 50 2.80
34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 28 2.76 43 2.77 35 2.77 33 2.77 36 2.77
40 2.77 55 2.79 51 2.80 53 2.82
35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 51 2.77 39 2.77 44 2.77 34 2.77
46 2.77 33 2.78 58 2.80 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 55 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 48 2.77 33 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.80
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 36 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 46 2.77 38 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 38 2.77 48 2.77 47 2.77 34 2.77
36 2.78 55 2.79 54 2.79 56 2.80
41 0.575 0.576 0.159- 25 2.76 18 2.76 42 2.76 44 2.77 36 2.77 19 2.77 38 2.77 45 2.78
43 2.78 64 2.80 62 2.80 60 2.83
42 0.575 0.327 0.159- 41 2.76 25 2.76 29 2.76 31 2.76 44 2.77 33 2.77 48 2.77 37 2.77
43 2.78 49 2.79 52 2.81 60 2.81
43 0.324 0.577 0.159- 47 2.75 34 2.77 33 2.77 27 2.77 45 2.77 26 2.77 42 2.78 41 2.78
25 2.78 62 2.80 49 2.81 53 2.81
44 0.825 0.327 0.159- 29 2.76 48 2.77 42 2.77 41 2.77 36 2.77 24 2.77 18 2.77 46 2.77
35 2.77 58 2.79 59 2.80 60 2.81
45 0.325 0.827 0.158- 26 2.76 19 2.76 23 2.77 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77
41 2.78 61 2.79 63 2.80 62 2.82
46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77
47 2.78 57 2.80 59 2.80 63 2.80
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 26 2.77 40 2.77 28 2.77 54 2.78 63 2.78
46 2.78 48 2.79 32 2.79 53 2.81
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.79 53 2.79 33 2.80 51 2.80
43 2.81
50 0.409 0.158 0.237- 56 2.76 51 2.76 61 2.77 49 2.77 52 2.77 57 2.77 37 2.80 39 2.80
33 2.80
51 0.159 0.406 0.237- 57 2.74 50 2.76 58 2.76 35 2.77 33 2.77 53 2.78 34 2.80 49 2.80
55 2.81
52 0.659 0.159 0.238- 49 2.75 54 2.75 56 2.77 60 2.77 50 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.158 0.658 0.239- 68 2.55 67 2.75 51 2.78 55 2.78 49 2.79 54 2.80 62 2.80 63 2.81
43 2.81 47 2.81 34 2.82
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 40 2.79 55 2.79 63 2.79 48 2.80
53 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 53 2.78 40 2.79 54 2.79 34 2.79
51 2.81
56 0.658 0.909 0.238- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.80
57 0.159 0.159 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 46 2.80
44 2.80
60 0.659 0.409 0.238- 65 2.53 49 2.76 58 2.76 59 2.77 62 2.77 52 2.77 64 2.77 44 2.81
42 2.81 41 2.83
61 0.409 0.909 0.238- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.28 64 2.75 61 2.76 60 2.77 63 2.79 49 2.79 43 2.80 41 2.80
53 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.79 54 2.79 45 2.80 46 2.80
53 2.81
64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.624 0.337 0.318- 71 1.01 66 2.41 60 2.53
66 0.460 0.583 0.312- 69 1.01 62 2.28 65 2.41
67 0.241 0.536 0.324- 70 1.00 68 1.55 72 1.56 53 2.75
68 0.143 0.696 0.326- 70 0.97 67 1.55 53 2.55
69 0.458 0.597 0.347- 66 1.01
70 0.149 0.612 0.313- 68 0.97 67 1.00
71 0.628 0.340 0.353- 65 1.01
72 0.368 0.429 0.353- 67 1.56
73 0.478 0.458 0.372-
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)
0.658021580 0.660856580 0.001961160
0.408023110 0.910977650 0.001958070
0.408119350 0.660902290 0.002107090
0.158042460 0.910980750 0.002105420
0.907964000 0.410819940 0.001962350
0.907979720 0.161028480 0.001931840
0.658190680 0.410850630 0.001982650
0.157942920 0.160937660 0.001886640
0.907990410 0.910982280 0.002109500
0.907923510 0.660900660 0.002060680
0.657948570 0.910898310 0.002055010
0.158063860 0.660909260 0.002027990
0.658101500 0.160920880 0.001975590
0.408142340 0.410852190 0.002125080
0.408009110 0.160858890 0.002070300
0.158034060 0.410764290 0.002068160
0.741390690 0.744129130 0.080961490
0.741436570 0.494008930 0.080962890
0.491156040 0.744404770 0.080933160
0.991681210 0.494199120 0.080926640
0.491367040 0.994080800 0.081019170
0.241596690 0.244187350 0.080996120
0.241475540 0.994156830 0.080835740
0.991568100 0.243993510 0.080881360
0.490792440 0.494374940 0.081182550
0.241235430 0.743673560 0.081297940
0.241266660 0.494266990 0.081266780
0.991888560 0.743722400 0.081199770
0.741312190 0.244145620 0.080979080
0.741381880 0.993917860 0.080970500
0.491095330 0.244202380 0.081045450
0.991811310 0.993359770 0.081153810
0.325306970 0.326900630 0.158761190
0.074975760 0.576691650 0.158657290
0.074737640 0.326775890 0.158248300
0.824948290 0.576248430 0.158267900
0.575133360 0.077032160 0.158447670
0.574952110 0.826442040 0.158438560
0.324777790 0.076809090 0.158371750
0.824733860 0.827022810 0.158439430
0.575139680 0.576213920 0.158517350
0.574976890 0.327193720 0.158585710
0.324215610 0.577169060 0.159329910
0.824752340 0.326686230 0.158615010
0.324929510 0.826838650 0.158468600
0.074600180 0.076802210 0.158311930
0.075955250 0.824986500 0.159525480
0.824940800 0.077110630 0.158304700
0.410884550 0.407069240 0.237845220
0.408997620 0.158409110 0.237498290
0.158706780 0.406249110 0.236781320
0.658646780 0.159013860 0.237844390
0.157936050 0.657648980 0.238996110
0.906775810 0.910945150 0.237295590
0.905867930 0.659641270 0.236815350
0.657934560 0.909486710 0.237501360
0.158657810 0.158803700 0.237469890
0.908245550 0.408807790 0.237522740
0.908601710 0.159258350 0.237621300
0.659078460 0.408695820 0.238463930
0.408683530 0.908965310 0.237506930
0.410236330 0.658994900 0.238017380
0.158975500 0.910190580 0.237526640
0.658551670 0.658973540 0.237613730
0.624410290 0.337328200 0.317888060
0.460454800 0.582860660 0.312183430
0.241164020 0.536095230 0.324286300
0.142695820 0.696450460 0.325752340
0.457871360 0.596560250 0.346569580
0.148991120 0.612122660 0.313245800
0.627874580 0.340284550 0.352548040
0.368140530 0.429182800 0.353196670
0.477752090 0.458092870 0.371500200
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)
0.65802158 0.66085658 0.00196116
0.40802311 0.91097765 0.00195807
0.40811935 0.66090229 0.00210709
0.15804246 0.91098075 0.00210542
0.90796400 0.41081994 0.00196235
0.90797972 0.16102848 0.00193184
0.65819068 0.41085063 0.00198265
0.15794292 0.16093766 0.00188664
0.90799041 0.91098228 0.00210950
0.90792351 0.66090066 0.00206068
0.65794857 0.91089831 0.00205501
0.15806386 0.66090926 0.00202799
0.65810150 0.16092088 0.00197559
0.40814234 0.41085219 0.00212508
0.40800911 0.16085889 0.00207030
0.15803406 0.41076429 0.00206816
0.74139069 0.74412913 0.08096149
0.74143657 0.49400893 0.08096289
0.49115604 0.74440477 0.08093316
0.99168121 0.49419912 0.08092664
0.49136704 0.99408080 0.08101917
0.24159669 0.24418735 0.08099612
0.24147554 0.99415683 0.08083574
0.99156810 0.24399351 0.08088136
0.49079244 0.49437494 0.08118255
0.24123543 0.74367356 0.08129794
0.24126666 0.49426699 0.08126678
0.99188856 0.74372240 0.08119977
0.74131219 0.24414562 0.08097908
0.74138188 0.99391786 0.08097050
0.49109533 0.24420238 0.08104545
0.99181131 0.99335977 0.08115381
0.32530697 0.32690063 0.15876119
0.07497576 0.57669165 0.15865729
0.07473764 0.32677589 0.15824830
0.82494829 0.57624843 0.15826790
0.57513336 0.07703216 0.15844767
0.57495211 0.82644204 0.15843856
0.32477779 0.07680909 0.15837175
0.82473386 0.82702281 0.15843943
0.57513968 0.57621392 0.15851735
0.57497689 0.32719372 0.15858571
0.32421561 0.57716906 0.15932991
0.82475234 0.32668623 0.15861501
0.32492951 0.82683865 0.15846860
0.07460018 0.07680221 0.15831193
0.07595525 0.82498650 0.15952548
0.82494080 0.07711063 0.15830470
0.41088455 0.40706924 0.23784522
0.40899762 0.15840911 0.23749829
0.15870678 0.40624911 0.23678132
0.65864678 0.15901386 0.23784439
0.15793605 0.65764898 0.23899611
0.90677581 0.91094515 0.23729559
0.90586793 0.65964127 0.23681535
0.65793456 0.90948671 0.23750136
0.15865781 0.15880370 0.23746989
0.90824555 0.40880779 0.23752274
0.90860171 0.15925835 0.23762130
0.65907846 0.40869582 0.23846393
0.40868353 0.90896531 0.23750693
0.41023633 0.65899490 0.23801738
0.15897550 0.91019058 0.23752664
0.65855167 0.65897354 0.23761373
0.62441029 0.33732820 0.31788806
0.46045480 0.58286066 0.31218343
0.24116402 0.53609523 0.32428630
0.14269582 0.69645046 0.32575234
0.45787136 0.59656025 0.34656958
0.14899112 0.61212266 0.31324580
0.62787458 0.34028455 0.35254804
0.36814053 0.42918280 0.35319667
0.47775209 0.45809287 0.37150020
position of ions in cartesian coordinates (Angst):
10.95884288 6.34523821 0.05697643
9.57366855 8.74678466 0.05688666
8.18845565 6.34567710 0.06121605
6.80217568 8.74681442 0.06116753
12.34386382 3.94450242 0.05701100
10.95933198 1.54612074 0.05612461
9.57482253 3.94479709 0.05760077
2.64324675 1.54524873 0.05481144
15.11678086 8.74682911 0.06128607
13.72972453 6.34566145 0.05986773
12.34412691 8.74602287 0.05970300
5.41615448 6.34574402 0.05891800
8.18836107 1.54508761 0.05739566
6.80257065 3.94481207 0.06173870
5.41526853 1.54449242 0.06014721
4.02915830 3.94396810 0.06008504
12.34476483 7.14478259 2.35212667
10.95874502 4.74324450 2.35216734
9.57196670 7.14742916 2.35130361
13.73423622 4.74507062 2.35111419
10.95837228 9.54470254 2.35380241
4.03219798 2.34457362 2.35313275
8.18827209 9.54543254 2.34847333
12.34598023 2.34271246 2.34979870
8.18190798 4.74675876 2.35854899
6.79706887 7.14040842 2.36190135
5.41484261 4.74572227 2.36099608
15.11975457 7.14087736 2.35904928
9.57226161 2.34417295 2.35263770
13.72935815 9.54313806 2.35238843
6.79844736 2.34471793 2.35456591
16.50275004 9.53777954 2.35771403
5.41880216 3.13874815 4.61239570
4.02810917 5.53712561 4.60937716
2.64007398 3.13755046 4.59749501
12.34052141 5.53287002 4.59806444
6.80346893 0.73962705 4.60328719
10.95577460 7.93511296 4.60302252
4.02656559 0.73748524 4.60108153
13.72829894 7.94068924 4.60304780
9.57072744 5.53253867 4.60531156
8.18849192 3.14156227 4.60729759
6.79405255 5.54170948 4.62891839
10.95491370 3.13668958 4.60814882
8.18599803 7.93892102 4.60389526
1.25283372 0.73741918 4.59934362
5.41537842 7.92113754 4.63460017
9.57349362 0.74038049 4.59913357
6.81200266 3.90848994 6.90997763
5.41264781 1.52097076 6.89989847
4.01158701 3.90061543 6.87906876
8.18383507 1.52677729 6.90995351
5.39666427 6.31444032 6.94341376
15.10310888 8.74647261 6.89400955
13.69995316 6.33356937 6.88005742
12.33614645 8.73246934 6.89998766
2.63934317 1.52475943 6.89907338
12.33583108 3.92518269 6.90060880
10.95641529 1.52912477 6.90347221
9.57272018 3.92410761 6.92795264
9.56983526 8.72746310 6.90014948
8.20135287 6.32736322 6.91497929
6.80813993 8.73922758 6.90072211
10.95428140 6.32715813 6.90325228
8.79273497 3.23886884 9.23541529
8.33607369 5.59635758 9.06968202
5.64557735 5.14733762 9.42129961
5.44279140 6.68699413 9.46389161
8.38337433 5.72789469 10.06868266
5.04511992 5.87731773 9.10054644
8.84753157 3.26725434 10.24237136
6.46068944 4.12081408 10.26121562
7.83620316 4.39839516 10.79297734
--------------------------------------------------------------------------------------------------------
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 4534 (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) : 0.4235951E+04 (-0.2539679E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14251.500314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003775 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860800
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407827.33214780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.71697056
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00287768
eigenvalues EBANDS = 2476.61619355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.95146541 eV
energy without entropy = 4235.95434309 energy(sigma->0) = 4235.95242464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4339603E+04 (-0.3936937E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14251.500314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003775 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860800
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407827.33214780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.71697056
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00511767
eigenvalues EBANDS = -1862.98427798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.65124611 eV
energy without entropy = -103.64612844 energy(sigma->0) = -103.64954022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3228712E+03 (-0.3022438E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14251.500314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003775 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860800
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407827.33214780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.71697056
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00984504
eigenvalues EBANDS = -2185.87040866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.52241407 eV
energy without entropy = -426.53225912 energy(sigma->0) = -426.52569575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.8547575E+01 (-0.8436974E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14251.500314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003775 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860800
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407827.33214780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.71697056
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01411844
eigenvalues EBANDS = -2194.42225741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06998942 eV
energy without entropy = -435.08410786 energy(sigma->0) = -435.07469557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.2895859E+00 (-0.2886095E+00)
number of electron 674.0000010 magnetization 69.7927117
augmentation part 188.6854694 magnetization 54.5729765
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14251.500314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99573E+01 rms(broyden)= 0.99570E+01
rms(prec ) = 0.10024E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860800
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407827.33214780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.71697056
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01434567
eigenvalues EBANDS = -2194.71207053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.35957531 eV
energy without entropy = -435.37392099 energy(sigma->0) = -435.36435720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9727
total energy-change (2. order) : 0.5607652E+02 (-0.1137899E+02)
number of electron 674.0000010 magnetization 66.4088423
augmentation part 198.4926385 magnetization 48.2203779
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.005468 electrons x Angstroem
Tr[quadrupol] -14242.523860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.140990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67582E+01 rms(broyden)= 0.67580E+01
rms(prec ) = 0.69395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0619
1.0619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79337217
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407096.48585440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.90909033
PAW double counting = 52093.67025860 -50385.01311359
entropy T*S EENTRO = 0.00345591
eigenvalues EBANDS = -2786.61306130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.28305718 eV
energy without entropy = -379.28651309 energy(sigma->0) = -379.28420915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9870
total energy-change (2. order) :-0.1130913E+03 (-0.1542051E+02)
number of electron 674.0000010 magnetization 63.2555117
augmentation part 194.5971507 magnetization 52.7839690
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.279773 electrons x Angstroem
Tr[quadrupol] -14266.869613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002290 eV
added-field ion interaction -8.883367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89020E+01 rms(broyden)= 0.89018E+01
rms(prec ) = 0.98895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
1.4181 0.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.76672672
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407922.53468196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.43317660
PAW double counting = 57293.32844172 -55631.16098926
entropy T*S EENTRO = -0.00896096
eigenvalues EBANDS = -2004.65088701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.37437907 eV
energy without entropy = -492.36541811 energy(sigma->0) = -492.37139209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.1134675E+03 (-0.5691448E+01)
number of electron 674.0000011 magnetization 60.7832783
augmentation part 201.6680925 magnetization 45.5539938
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.011388 electrons x Angstroem
Tr[quadrupol] -14253.457166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.225679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25821E+01 rms(broyden)= 0.25818E+01
rms(prec ) = 0.28372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9764
1.9694 0.6353 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87805845
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407307.47397503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.90781105
PAW double counting = 60506.53847551 -58879.35934291
entropy T*S EENTRO = -0.00250489
eigenvalues EBANDS = -2485.84816313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.90684585 eV
energy without entropy = -378.90434096 energy(sigma->0) = -378.90601089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10143
total energy-change (2. order) :-0.7893776E+02 (-0.3233788E+01)
number of electron 674.0000010 magnetization 59.6195149
augmentation part 198.5574090 magnetization 47.5636546
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.442481 electrons x Angstroem
Tr[quadrupol] -14250.102841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.174528 eV
added-field ion interaction -41.116600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72198E+01 rms(broyden)= 0.72196E+01
rms(prec ) = 0.98233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8271
2.1139 0.7100 0.3209 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.36125465
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407303.06125882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.51898625
PAW double counting = 61516.07549791 -59892.70689348
entropy T*S EENTRO = 0.00608757
eigenvalues EBANDS = -2522.49107154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.84460237 eV
energy without entropy = -457.85068995 energy(sigma->0) = -457.84663157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) : 0.7326168E+02 (-0.1760909E+01)
number of electron 674.0000011 magnetization 58.1755624
augmentation part 201.3107397 magnetization 41.1480080
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.638746 electrons x Angstroem
Tr[quadrupol] -14256.592414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011936 eV
added-field ion interaction 18.375735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32511E+01 rms(broyden)= 0.32508E+01
rms(prec ) = 0.40738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7605
2.1921 0.8050 0.3843 0.3251 0.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.01618208
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407389.18079700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.76316958
PAW double counting = 61932.17215690 -60312.23055472
entropy T*S EENTRO = -0.00445296
eigenvalues EBANDS = -2422.57141911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.58292014 eV
energy without entropy = -384.57846718 energy(sigma->0) = -384.58143582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9777
total energy-change (2. order) : 0.8272624E+01 (-0.4953195E+00)
number of electron 674.0000011 magnetization 57.0006355
augmentation part 201.0462850 magnetization 40.0508008
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.226896 electrons x Angstroem
Tr[quadrupol] -14255.413581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001506 eV
added-field ion interaction -5.850484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14224E+01 rms(broyden)= 0.14222E+01
rms(prec ) = 0.16020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
2.0423 0.8015 0.8015 0.3010 0.3010 0.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.80039259
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407414.86674426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.68160860
PAW double counting = 62212.45047690 -60594.25376674
entropy T*S EENTRO = 0.00259337
eigenvalues EBANDS = -2360.57765163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.31029609 eV
energy without entropy = -376.31288946 energy(sigma->0) = -376.31116054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) :-0.5007579E+01 (-0.3707987E+00)
number of electron 674.0000011 magnetization 55.5838604
augmentation part 200.8154624 magnetization 39.2073963
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.280932 electrons x Angstroem
Tr[quadrupol] -14254.544521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002309 eV
added-field ion interaction -7.243781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13891E+01 rms(broyden)= 0.13891E+01
rms(prec ) = 0.14875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7007
2.0641 0.9191 0.7421 0.4533 0.3154 0.3154 0.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.40629281
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407401.84153033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90731975
PAW double counting = 61905.95124225 -60283.31576394
entropy T*S EENTRO = -0.00143604
eigenvalues EBANDS = -2378.87679462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31787503 eV
energy without entropy = -381.31643899 energy(sigma->0) = -381.31739635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) :-0.1388712E+01 (-0.1166217E+00)
number of electron 674.0000011 magnetization 53.7857869
augmentation part 200.6265926 magnetization 37.9470933
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.160290 electrons x Angstroem
Tr[quadrupol] -14255.320123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000752 eV
added-field ion interaction -0.785334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12139E+01 rms(broyden)= 0.12139E+01
rms(prec ) = 0.12734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
2.1348 1.1336 0.6407 0.6407 0.3339 0.3339 0.2457 0.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86629760
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407424.04845375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.79572994
PAW double counting = 61969.36389637 -60346.84009967
entropy T*S EENTRO = -0.00228966
eigenvalues EBANDS = -2363.29446296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70658704 eV
energy without entropy = -382.70429738 energy(sigma->0) = -382.70582382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9974
total energy-change (2. order) :-0.8852860E+00 (-0.3406449E-01)
number of electron 674.0000011 magnetization 51.2747422
augmentation part 200.5073022 magnetization 35.3076280
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.135626 electrons x Angstroem
Tr[quadrupol] -14256.302111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction -0.259836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86540E+00 rms(broyden)= 0.86538E+00
rms(prec ) = 0.88153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
2.1582 1.1087 0.7333 0.7333 0.5421 0.3258 0.3258 0.0952 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39200872
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407457.68342398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.53871411
PAW double counting = 62124.59004094 -60503.60673415
entropy T*S EENTRO = -0.01054020
eigenvalues EBANDS = -2328.26473362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59187309 eV
energy without entropy = -383.58133289 energy(sigma->0) = -383.58835969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.3676758E+01 (-0.5092936E-01)
number of electron 674.0000011 magnetization 46.5499163
augmentation part 200.4490670 magnetization 30.8513744
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.204894 electrons x Angstroem
Tr[quadrupol] -14256.822530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001228 eV
added-field ion interaction -8.951111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86334E+00 rms(broyden)= 0.86331E+00
rms(prec ) = 0.91303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7218
2.1351 1.3139 1.3139 0.5944 0.5944 0.0952 0.3195 0.3195 0.3127 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.70004432
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407487.85745044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.89022860
PAW double counting = 62143.87152985 -60523.56544609
entropy T*S EENTRO = -0.00227975
eigenvalues EBANDS = -2289.75805306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.26863148 eV
energy without entropy = -387.26635173 energy(sigma->0) = -387.26787156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11917
total energy-change (2. order) :-0.5585945E+01 (-0.1634578E+00)
number of electron 674.0000011 magnetization 41.1657923
augmentation part 200.3198786 magnetization 26.8172872
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.239413 electrons x Angstroem
Tr[quadrupol] -14257.792985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001677 eV
added-field ion interaction -14.745027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69792E+00 rms(broyden)= 0.69790E+00
rms(prec ) = 0.75203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
2.3396 2.3396 1.1532 0.7017 0.5715 0.5715 0.3277 0.3277 0.0952 0.2622
0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.90567908
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407527.72330120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.64130891
PAW double counting = 62012.87530801 -60392.12825840
entropy T*S EENTRO = -0.00810201
eigenvalues EBANDS = -2246.87000623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.85457675 eV
energy without entropy = -392.84647474 energy(sigma->0) = -392.85187608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12457
total energy-change (2. order) :-0.5962220E+01 (-0.2579230E+00)
number of electron 674.0000011 magnetization 35.0183226
augmentation part 200.1534610 magnetization 22.2313018
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.205036 electrons x Angstroem
Tr[quadrupol] -14258.925310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001230 eV
added-field ion interaction -13.239560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60443E+00 rms(broyden)= 0.60441E+00
rms(prec ) = 0.62203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
3.7526 2.4772 1.0057 1.0057 0.5916 0.5916 0.0952 0.3274 0.3274 0.3561
0.2564 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.41159350
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407558.05159463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.13429561
PAW double counting = 61769.44343163 -60146.92784670
entropy T*S EENTRO = -0.01788059
eigenvalues EBANDS = -2222.26159043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.81679652 eV
energy without entropy = -398.79891593 energy(sigma->0) = -398.81083633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12643
total energy-change (2. order) :-0.5510238E+01 (-0.3269933E+00)
number of electron 674.0000011 magnetization 31.4565596
augmentation part 200.0608086 magnetization 20.9313799
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.174092 electrons x Angstroem
Tr[quadrupol] -14259.733881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000887 eV
added-field ion interaction -10.722042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62827E+00 rms(broyden)= 0.62826E+00
rms(prec ) = 0.65063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0075
5.2149 2.3945 1.0680 1.0680 0.6542 0.5773 0.5773 0.0952 0.3308 0.3308
0.3210 0.2562 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.92945415
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407570.54060331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.87002344
PAW double counting = 61525.88419419 -59901.48905955
entropy T*S EENTRO = -0.01504677
eigenvalues EBANDS = -2216.41879180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.32703455 eV
energy without entropy = -404.31198778 energy(sigma->0) = -404.32201896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11619
total energy-change (2. order) :-0.2905324E+01 (-0.1202576E+00)
number of electron 674.0000011 magnetization 27.5193263
augmentation part 200.0131075 magnetization 18.1841769
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.189333 electrons x Angstroem
Tr[quadrupol] -14259.740410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001049 eV
added-field ion interaction -10.530926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64947E+00 rms(broyden)= 0.64946E+00
rms(prec ) = 0.67531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
6.5450 2.3360 1.1294 1.1294 0.7766 0.6026 0.6026 0.0952 0.3271 0.3271
0.3370 0.2699 0.2105 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.12040846
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407562.57051285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.86522545
PAW double counting = 61491.80736097 -59867.30474394
entropy T*S EENTRO = -0.00597398
eigenvalues EBANDS = -2225.59691786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.23235867 eV
energy without entropy = -407.22638468 energy(sigma->0) = -407.23036734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11802
total energy-change (2. order) :-0.2847038E+01 (-0.1101377E+00)
number of electron 674.0000011 magnetization 23.4741959
augmentation part 200.0072801 magnetization 15.3791942
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.211921 electrons x Angstroem
Tr[quadrupol] -14259.610252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001314 eV
added-field ion interaction -11.154970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54973E+00 rms(broyden)= 0.54972E+00
rms(prec ) = 0.56787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
8.3963 2.2261 1.2476 1.2476 0.8972 0.6415 0.6415 0.5045 0.0952 0.3259
0.3259 0.3387 0.2552 0.2109 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.49609966
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407547.62988021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.47702992
PAW double counting = 61490.30717672 -59866.05819369
entropy T*S EENTRO = -0.01283051
eigenvalues EBANDS = -2240.11159336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07939640 eV
energy without entropy = -410.06656588 energy(sigma->0) = -410.07511956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11790
total energy-change (2. order) :-0.2411498E+01 (-0.9320933E-01)
number of electron 674.0000011 magnetization 20.9117637
augmentation part 200.0120679 magnetization 14.7588904
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.195092 electrons x Angstroem
Tr[quadrupol] -14259.432537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001113 eV
added-field ion interaction -8.522917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55046E+00 rms(broyden)= 0.55045E+00
rms(prec ) = 0.55817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
9.3415 2.1997 1.3732 1.3732 0.8196 0.6862 0.6862 0.4852 0.0952 0.3247
0.3247 0.3844 0.2628 0.2628 0.2092 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.12835232
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407523.35531357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20273296
PAW double counting = 61521.17758948 -59897.49957674
entropy T*S EENTRO = -0.03013944
eigenvalues EBANDS = -2266.56733415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49089405 eV
energy without entropy = -412.46075461 energy(sigma->0) = -412.48084757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10803
total energy-change (2. order) :-0.1164294E+01 (-0.2661454E-01)
number of electron 674.0000011 magnetization 19.8984270
augmentation part 200.0180626 magnetization 15.1186629
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.175598 electrons x Angstroem
Tr[quadrupol] -14259.184244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000902 eV
added-field ion interaction -7.147369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56671E+00 rms(broyden)= 0.56670E+00
rms(prec ) = 0.56998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
9.3938 2.2042 1.3749 1.3749 0.8149 0.6904 0.6904 0.4763 0.3841 0.3243
0.3243 0.0952 0.2583 0.2583 0.2089 0.1830 0.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50411215
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407504.41232692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97888405
PAW double counting = 61516.43340778 -59892.90022085
entropy T*S EENTRO = -0.02863967
eigenvalues EBANDS = -2286.68319932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65518769 eV
energy without entropy = -413.62654802 energy(sigma->0) = -413.64564114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) :-0.4832156E+00 (-0.4855909E-02)
number of electron 674.0000011 magnetization 18.8591268
augmentation part 200.0232830 magnetization 14.5588211
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.173426 electrons x Angstroem
Tr[quadrupol] -14259.074136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000880 eV
added-field ion interaction -6.541502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57130E+00 rms(broyden)= 0.57130E+00
rms(prec ) = 0.57520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
9.2951 2.1954 1.3842 1.3842 0.8035 0.6945 0.6945 0.3156 0.4316 0.4316
0.0952 0.3252 0.3252 0.2575 0.2575 0.2452 0.2118 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.11000141
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407498.20797521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49555332
PAW double counting = 61493.25880822 -59869.58793899
entropy T*S EENTRO = -0.02519495
eigenvalues EBANDS = -2293.63445221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.13840332 eV
energy without entropy = -414.11320837 energy(sigma->0) = -414.13000500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) :-0.1988801E+00 (-0.2990246E-02)
number of electron 674.0000011 magnetization 18.0927214
augmentation part 200.0173530 magnetization 14.2750839
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.174374 electrons x Angstroem
Tr[quadrupol] -14258.977740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000890 eV
added-field ion interaction -6.577276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58155E+00 rms(broyden)= 0.58155E+00
rms(prec ) = 0.58624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
9.2407 2.1949 1.3890 1.3890 0.5334 0.7980 0.6981 0.6981 0.4258 0.4258
0.0952 0.3239 0.3239 0.2550 0.2550 0.2475 0.2161 0.1995 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.07421718
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407493.69229002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30533412
PAW double counting = 61469.29722739 -59845.46789368
entropy T*S EENTRO = -0.02110722
eigenvalues EBANDS = -2298.28556631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33728345 eV
energy without entropy = -414.31617623 energy(sigma->0) = -414.33024771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10428
total energy-change (2. order) :-0.9205874E-01 (-0.1267778E-02)
number of electron 674.0000011 magnetization 17.8429866
augmentation part 200.0131615 magnetization 14.3845408
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.172208 electrons x Angstroem
Tr[quadrupol] -14258.928536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000868 eV
added-field ion interaction -6.495562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58459E+00 rms(broyden)= 0.58459E+00
rms(prec ) = 0.58865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
9.2380 2.1949 1.3892 1.3892 0.5506 0.7980 0.6981 0.6981 0.4255 0.4255
0.3238 0.3238 0.0952 0.2527 0.2527 0.2472 0.2166 0.1997 0.1554 0.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.15595350
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407490.96076153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20294968
PAW double counting = 61460.67753102 -59836.81685788
entropy T*S EENTRO = -0.01732739
eigenvalues EBANDS = -2301.12362468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42934219 eV
energy without entropy = -414.41201480 energy(sigma->0) = -414.42356639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.5448256E-01 (-0.3149889E-03)
number of electron 674.0000011 magnetization 18.4899771
augmentation part 200.0116853 magnetization 15.1490507
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.170653 electrons x Angstroem
Tr[quadrupol] -14258.913899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000852 eV
added-field ion interaction -6.436913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58476E+00 rms(broyden)= 0.58476E+00
rms(prec ) = 0.58863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0521
9.4591 2.1964 1.3893 1.3893 1.0283 1.0283 0.7819 0.7104 0.7104 0.4301
0.4301 0.0952 0.3662 0.3662 0.3239 0.3239 0.2524 0.2524 0.2096 0.1870
0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.21461788
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407490.13402630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14321944
PAW double counting = 61458.71419951 -59834.85267511
entropy T*S EENTRO = -0.01585168
eigenvalues EBANDS = -2302.00610357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48382475 eV
energy without entropy = -414.46797307 energy(sigma->0) = -414.47854086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) : 0.3402565E-01 (-0.2097826E-03)
number of electron 674.0000011 magnetization 19.3874402
augmentation part 200.0154033 magnetization 15.7284772
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.174689 electrons x Angstroem
Tr[quadrupol] -14258.957327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000893 eV
added-field ion interaction -6.589145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58184E+00 rms(broyden)= 0.58184E+00
rms(prec ) = 0.58581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
9.4938 2.1964 1.3872 1.3872 1.1361 1.1361 0.7821 0.7101 0.7101 0.4210
0.4210 0.3774 0.3774 0.3225 0.3225 0.0952 0.2526 0.2526 0.2094 0.1862
0.1659 0.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.06234578
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407492.46438094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19931057
PAW double counting = 61465.04814914 -59841.20083717
entropy T*S EENTRO = -0.01943775
eigenvalues EBANDS = -2299.52774382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44979910 eV
energy without entropy = -414.43036134 energy(sigma->0) = -414.44331985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10731
total energy-change (2. order) : 0.7278273E-01 (-0.3793868E-03)
number of electron 674.0000011 magnetization 22.4787905
augmentation part 200.0186867 magnetization 18.3713790
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.177907 electrons x Angstroem
Tr[quadrupol] -14259.005865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000926 eV
added-field ion interaction -6.710543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57499E+00 rms(broyden)= 0.57499E+00
rms(prec ) = 0.57879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
8.9814 3.9615 2.1979 1.4514 1.4514 1.0825 1.0825 0.7636 0.7273 0.7273
0.5058 0.5058 0.0952 0.3262 0.3262 0.3879 0.3645 0.2924 0.2580 0.2462
0.2099 0.1881 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.94091395
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407494.79975089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29966074
PAW double counting = 61473.03770996 -59849.20104790
entropy T*S EENTRO = -0.02341670
eigenvalues EBANDS = -2297.08388061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37701637 eV
energy without entropy = -414.35359967 energy(sigma->0) = -414.36921080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14765
total energy-change (2. order) : 0.1802071E+00 (-0.3395657E-02)
number of electron 674.0000011 magnetization 29.7000802
augmentation part 200.0373737 magnetization 23.8690384
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.190250 electrons x Angstroem
Tr[quadrupol] -14259.117914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001059 eV
added-field ion interaction -7.176117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53893E+00 rms(broyden)= 0.53892E+00
rms(prec ) = 0.54457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
9.2126 8.3764 2.2148 1.5799 1.5799 1.1988 1.1988 0.7539 0.7539 0.7353
0.5449 0.5449 0.4873 0.0952 0.3267 0.3267 0.3554 0.3073 0.2578 0.2479
0.2099 0.1885 0.1839 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.47520700
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407500.24068944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.60757906
PAW double counting = 61499.28466931 -59875.49684172
entropy T*S EENTRO = -0.03041272
eigenvalues EBANDS = -2291.24911584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19680926 eV
energy without entropy = -414.16639654 energy(sigma->0) = -414.18667169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17201
total energy-change (2. order) : 0.6520249E+00 (-0.1774880E-01)
number of electron 674.0000011 magnetization 31.4096854
augmentation part 200.0580101 magnetization 22.2626652
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.208046 electrons x Angstroem
Tr[quadrupol] -14259.232692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001266 eV
added-field ion interaction -7.847371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56854E+00 rms(broyden)= 0.56852E+00
rms(prec ) = 0.57322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
9.8717 8.2344 2.2089 1.5792 1.5792 1.2110 1.2110 0.7542 0.7542 0.7270
0.5457 0.5457 0.5019 0.3267 0.3267 0.3564 0.0952 0.3062 0.2579 0.2479
0.2099 0.1890 0.1848 0.1634 0.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.80374583
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407506.72755841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79683736
PAW double counting = 61556.98806533 -59933.29544437
entropy T*S EENTRO = -0.01132972
eigenvalues EBANDS = -2284.55189543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54478433 eV
energy without entropy = -413.53345461 energy(sigma->0) = -413.54100775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13041
total energy-change (2. order) : 0.6488074E-01 (-0.1228085E-02)
number of electron 674.0000011 magnetization 26.4469537
augmentation part 200.0590929 magnetization 16.8696225
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.214509 electrons x Angstroem
Tr[quadrupol] -14259.241724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001346 eV
added-field ion interaction -8.091142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61497E+00 rms(broyden)= 0.61496E+00
rms(prec ) = 0.61836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
8.9175 6.8314 2.2256 1.6588 1.6588 1.1300 1.0468 1.0468 0.7914 0.7914
0.7392 0.5541 0.5541 0.5266 0.0952 0.3268 0.3268 0.3609 0.3057 0.2796
0.2564 0.2467 0.2099 0.1880 0.1637 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.55989514
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407507.95941903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00230945
PAW double counting = 61577.32927632 -59953.72203744
entropy T*S EENTRO = -0.00954561
eigenvalues EBANDS = -2283.13317750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47990359 eV
energy without entropy = -413.47035798 energy(sigma->0) = -413.47672172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15618
total energy-change (2. order) :-0.4771489E+00 (-0.6724303E-02)
number of electron 674.0000011 magnetization 15.1871628
augmentation part 200.0382594 magnetization 7.1289024
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.182453 electrons x Angstroem
Tr[quadrupol] -14259.112075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000974 eV
added-field ion interaction -6.882021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50419E+00 rms(broyden)= 0.50418E+00
rms(prec ) = 0.50963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
11.0171 4.3154 4.3154 2.1900 1.7410 1.7410 0.9714 0.9714 0.7888 0.7888
0.7466 0.5739 0.5739 0.5647 0.4507 0.0952 0.3269 0.3269 0.3510 0.3245
0.2896 0.2578 0.2473 0.2099 0.1881 0.1637 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.76938842
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407499.44759459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.11729081
PAW double counting = 61544.70792124 -59920.99583603
entropy T*S EENTRO = -0.01798788
eigenvalues EBANDS = -2292.54302955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95705248 eV
energy without entropy = -413.93906460 energy(sigma->0) = -413.95105652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17723
total energy-change (2. order) :-0.3574190E+00 (-0.2810155E-01)
number of electron 674.0000011 magnetization 0.4318468
augmentation part 199.9926055 magnetization -2.2515035
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.130006 electrons x Angstroem
Tr[quadrupol] -14258.442158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000494 eV
added-field ion interaction -4.903747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57197E+00 rms(broyden)= 0.57193E+00
rms(prec ) = 0.58173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4157
14.5416 4.8497 4.8497 2.1605 1.7647 1.7647 1.0175 1.0175 0.7640 0.7640
0.7103 0.5841 0.5841 0.5552 0.4862 0.0952 0.3269 0.3269 0.3573 0.3446
0.2970 0.2584 0.2099 0.2457 0.2374 0.1881 0.1636 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.74814152
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407468.17378204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13911080
PAW double counting = 61512.97722991 -59889.58669714
entropy T*S EENTRO = 0.00105571
eigenvalues EBANDS = -2324.87232530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31447145 eV
energy without entropy = -414.31552716 energy(sigma->0) = -414.31482336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17816
total energy-change (2. order) : 0.2715766E-01 (-0.4767187E-01)
number of electron 674.0000011 magnetization -3.4550204
augmentation part 200.0616841 magnetization -3.4265719
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.057153 electrons x Angstroem
Tr[quadrupol] -14257.556019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -0.962108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48117E+00 rms(broyden)= 0.48115E+00
rms(prec ) = 0.49070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
14.9471 4.8045 4.8045 2.1389 1.7628 1.7628 1.0172 1.0172 0.7677 0.7677
0.7126 0.5837 0.5837 0.5123 0.5030 0.0952 0.3268 0.3268 0.3639 0.3481
0.2971 0.2585 0.2460 0.2099 0.2323 0.1881 0.1636 0.1758 0.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69017995
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407426.41774501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82131607
PAW double counting = 61450.05285709 -59827.08668964
entropy T*S EENTRO = 0.00568139
eigenvalues EBANDS = -2369.80570874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28731379 eV
energy without entropy = -414.29299518 energy(sigma->0) = -414.28920759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15204
total energy-change (2. order) : 0.1646258E-01 (-0.4766500E-02)
number of electron 674.0000011 magnetization -2.2836018
augmentation part 200.0985575 magnetization -1.4836813
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.046827 electrons x Angstroem
Tr[quadrupol] -14257.114205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -1.207423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57580E+00 rms(broyden)= 0.57580E+00
rms(prec ) = 0.57945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
14.5053 4.7056 4.7056 2.0822 1.7750 1.7750 1.0099 1.0099 0.7740 0.7740
0.7149 0.5813 0.5813 0.5102 0.5102 0.0952 0.2509 0.2509 0.3269 0.3269
0.3578 0.3321 0.2945 0.2582 0.2469 0.2099 0.2238 0.1881 0.1637 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44489597
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407411.33603111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77175708
PAW double counting = 61445.59519503 -59822.81310049
entropy T*S EENTRO = 0.01065380
eigenvalues EBANDS = -2384.39701657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.27085121 eV
energy without entropy = -414.28150501 energy(sigma->0) = -414.27440248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11077
total energy-change (2. order) :-0.1372007E-01 (-0.5171005E-03)
number of electron 674.0000011 magnetization -0.5662702
augmentation part 200.0934146 magnetization 0.1374912
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.047352 electrons x Angstroem
Tr[quadrupol] -14257.199812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction -0.514559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50103E+00 rms(broyden)= 0.50103E+00
rms(prec ) = 0.50686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
16.3061 4.3736 4.3736 2.1381 2.1381 1.5336 0.9954 0.9954 0.9569 0.9569
0.7509 0.6324 0.6324 0.5876 0.5876 0.5379 0.5379 0.0952 0.3269 0.3269
0.3713 0.3393 0.2990 0.2729 0.2569 0.2480 0.2099 0.1881 0.1637 0.1791
0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13775860
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407410.89878834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75791966
PAW double counting = 61463.68615346 -59840.94232799
entropy T*S EENTRO = 0.00912695
eigenvalues EBANDS = -2385.48720870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28457128 eV
energy without entropy = -414.29369823 energy(sigma->0) = -414.28761360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15630
total energy-change (2. order) :-0.9369882E+00 (-0.5467047E-02)
number of electron 674.0000011 magnetization -1.3341759
augmentation part 200.1329275 magnetization -0.7150120
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.057699 electrons x Angstroem
Tr[quadrupol] -14256.457281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -0.971310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29845E+00 rms(broyden)= 0.29844E+00
rms(prec ) = 0.30608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
19.0190 4.0511 4.0511 2.3243 2.3243 1.4623 1.1544 1.1544 0.9815 0.9815
0.6607 0.6607 0.7080 0.6517 0.6517 0.5397 0.5397 0.4348 0.0952 0.3269
0.3269 0.3581 0.3156 0.2961 0.2640 0.2572 0.2474 0.2099 0.1881 0.1637
0.1788 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68097569
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407384.68071554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58590858
PAW double counting = 61579.34184022 -59957.54886568
entropy T*S EENTRO = 0.00708814
eigenvalues EBANDS = -2410.06058597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22155947 eV
energy without entropy = -415.22864761 energy(sigma->0) = -415.22392219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15293
total energy-change (2. order) :-0.4520723E+00 (-0.3007605E-02)
number of electron 674.0000011 magnetization 0.1218238
augmentation part 200.1912746 magnetization 0.9362438
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.045265 electrons x Angstroem
Tr[quadrupol] -14255.728413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -0.626940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25396E+00 rms(broyden)= 0.25395E+00
rms(prec ) = 0.26108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
19.3606 4.0025 4.0025 2.4198 2.4198 1.4599 1.1635 1.1635 1.0363 1.0363
0.6876 0.6876 0.6902 0.6902 0.6745 0.5457 0.5457 0.0952 0.4303 0.3269
0.3269 0.3707 0.3303 0.3054 0.2861 0.2592 0.2481 0.2511 0.2099 0.1881
0.1637 0.1782 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02538278
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407355.73844768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90346244
PAW double counting = 61616.72434144 -59995.45762331
entropy T*S EENTRO = 0.00853753
eigenvalues EBANDS = -2438.59208009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67363180 eV
energy without entropy = -415.68216933 energy(sigma->0) = -415.67647765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13825
total energy-change (2. order) :-0.5190657E+00 (-0.1592506E-02)
number of electron 674.0000011 magnetization 1.4627435
augmentation part 200.1962656 magnetization 1.9798226
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.041849 electrons x Angstroem
Tr[quadrupol] -14255.427166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction -0.329901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16747E+00 rms(broyden)= 0.16747E+00
rms(prec ) = 0.17409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
19.3128 4.0491 4.0491 2.5253 2.5253 1.4696 1.1726 1.1726 1.0846 1.0846
0.7374 0.7374 0.6588 0.6588 0.6563 0.5591 0.5591 0.4637 0.4637 0.0952
0.3269 0.3269 0.3594 0.3301 0.2991 0.2707 0.2565 0.2480 0.2099 0.2113
0.1881 0.1637 0.1781 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32243099
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407344.85331637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29630726
PAW double counting = 61626.46607546 -60005.25765159
entropy T*S EENTRO = 0.00506167
eigenvalues EBANDS = -2449.62439999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19269747 eV
energy without entropy = -416.19775914 energy(sigma->0) = -416.19438469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13851
total energy-change (2. order) :-0.4391240E+00 (-0.1619720E-02)
number of electron 674.0000011 magnetization 3.4694876
augmentation part 200.1948520 magnetization 3.6390779
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.019467 electrons x Angstroem
Tr[quadrupol] -14255.088768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.908510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11372E+00 rms(broyden)= 0.11372E+00
rms(prec ) = 0.12396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
19.0346 4.1355 4.1355 2.6759 2.6759 1.4666 1.1915 1.1915 1.1347 1.1347
0.8448 0.8448 0.6400 0.6400 0.6327 0.5844 0.5844 0.5222 0.5222 0.0952
0.3269 0.3269 0.3709 0.3410 0.3047 0.2817 0.2571 0.2498 0.2461 0.2099
0.1881 0.1783 0.1637 0.1711 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.74386259
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407335.48100303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78523375
PAW double counting = 61644.96881461 -60023.91416024
entropy T*S EENTRO = 0.00165162
eigenvalues EBANDS = -2458.18901581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63182143 eV
energy without entropy = -416.63347304 energy(sigma->0) = -416.63237197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15150
total energy-change (2. order) :-0.2928254E+00 (-0.4075944E-02)
number of electron 674.0000011 magnetization 3.3758189
augmentation part 200.2012963 magnetization 2.9956896
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.007892 electrons x Angstroem
Tr[quadrupol] -14254.459974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.509584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12958E+00 rms(broyden)= 0.12957E+00
rms(prec ) = 0.13368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
19.1125 4.1739 4.1739 2.7133 2.7133 1.1810 1.1810 1.4116 1.2785 1.2785
0.8876 0.8876 0.6727 0.6727 0.6347 0.6347 0.5657 0.5657 0.5231 0.0952
0.4288 0.3269 0.3269 0.3715 0.3301 0.3023 0.2738 0.2575 0.2475 0.2505
0.2099 0.1881 0.1787 0.1637 0.1717 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14279718
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407314.88572680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35070926
PAW double counting = 61685.92005941 -60065.27462550
entropy T*S EENTRO = -0.00010694
eigenvalues EBANDS = -2478.63054857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92464687 eV
energy without entropy = -416.92453993 energy(sigma->0) = -416.92461122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13534
total energy-change (2. order) : 0.7613947E-01 (-0.1668003E-02)
number of electron 674.0000011 magnetization 2.1334326
augmentation part 200.2101441 magnetization 1.6997181
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.009886 electrons x Angstroem
Tr[quadrupol] -14253.967042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.697334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12865E+00 rms(broyden)= 0.12865E+00
rms(prec ) = 0.13551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
20.1625 4.0462 4.0462 2.9692 2.0825 2.0825 1.5521 1.1794 1.1794 1.2792
0.8773 0.8773 0.7597 0.7597 0.6666 0.6666 0.5600 0.5600 0.5464 0.4687
0.0952 0.4193 0.3269 0.3269 0.3581 0.3280 0.3017 0.2749 0.2099 0.2571
0.2487 0.2456 0.1881 0.1784 0.1637 0.1711 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95504683
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407299.74897786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37423791
PAW double counting = 61676.62631225 -60055.98180640
entropy T*S EENTRO = 0.00063598
eigenvalues EBANDS = -2493.52675119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84850740 eV
energy without entropy = -416.84914338 energy(sigma->0) = -416.84871939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13558
total energy-change (2. order) :-0.2038634E+00 (-0.1928693E-02)
number of electron 674.0000011 magnetization 1.0800522
augmentation part 200.2202021 magnetization 0.8721207
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.007505 electrons x Angstroem
Tr[quadrupol] -14253.451600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.529377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74433E-01 rms(broyden)= 0.74431E-01
rms(prec ) = 0.76617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
21.4271 3.8795 3.8795 3.0502 2.5311 2.5311 1.1882 1.1882 1.3750 1.0545
0.9508 0.9508 0.8082 0.8082 0.6568 0.6568 0.5975 0.5663 0.5663 0.4712
0.4712 0.0952 0.3762 0.3269 0.3269 0.3335 0.3109 0.2924 0.2099 0.2688
0.2568 0.2491 0.2450 0.1881 0.1784 0.1637 0.1710 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.12300479
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407283.59877745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15599636
PAW double counting = 61646.20284985 -60025.36885354
entropy T*S EENTRO = -0.00052758
eigenvalues EBANDS = -2510.01885835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05237083 eV
energy without entropy = -417.05184325 energy(sigma->0) = -417.05219497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12100
total energy-change (2. order) :-0.2486121E+00 (-0.6991732E-03)
number of electron 674.0000011 magnetization 0.3210287
augmentation part 200.2201688 magnetization 0.3284001
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.005875 electrons x Angstroem
Tr[quadrupol] -14253.139736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.396895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56707E-01 rms(broyden)= 0.56706E-01
rms(prec ) = 0.58036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
21.9297 3.8266 3.8266 3.1381 2.5791 2.5791 1.1872 1.1872 1.3709 1.0104
1.0104 0.9136 0.8272 0.8272 0.6601 0.6601 0.5706 0.5706 0.5936 0.4970
0.4970 0.4418 0.0952 0.3269 0.3269 0.3593 0.3350 0.3035 0.2767 0.2099
0.2586 0.2586 0.2493 0.2444 0.1881 0.1784 0.1637 0.1710 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25548765
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407273.94708800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89695202
PAW double counting = 61634.57172432 -60013.66938265
entropy T*S EENTRO = -0.00063224
eigenvalues EBANDS = -2519.86083911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30098291 eV
energy without entropy = -417.30035067 energy(sigma->0) = -417.30077217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11086
total energy-change (2. order) :-0.5973152E-01 (-0.3354233E-03)
number of electron 674.0000011 magnetization 0.3932314
augmentation part 200.2187689 magnetization 0.5491568
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.009042 electrons x Angstroem
Tr[quadrupol] -14252.915654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.583842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54971E-01 rms(broyden)= 0.54970E-01
rms(prec ) = 0.55890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
22.2840 3.8377 3.8377 3.8010 2.4997 2.4997 1.4285 1.1930 1.1930 1.1668
1.1668 0.9946 0.9946 0.7675 0.7675 0.6618 0.6618 0.6479 0.5665 0.5665
0.5023 0.5023 0.0952 0.3269 0.3269 0.3796 0.3476 0.3225 0.3013 0.2764
0.2099 0.2575 0.2488 0.2488 0.2423 0.1881 0.1784 0.1637 0.1710 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06853893
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407267.16527016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82460831
PAW double counting = 61634.17150150 -60013.26210424
entropy T*S EENTRO = -0.00054396
eigenvalues EBANDS = -2526.45023991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36071444 eV
energy without entropy = -417.36017048 energy(sigma->0) = -417.36053312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12444
total energy-change (2. order) :-0.7409439E-01 (-0.1267191E-02)
number of electron 674.0000011 magnetization 0.9725530
augmentation part 200.2161229 magnetization 1.0583451
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.025492 electrons x Angstroem
Tr[quadrupol] -14252.496000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.569988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42730E-01 rms(broyden)= 0.42730E-01
rms(prec ) = 0.44006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4348
22.1210 4.8188 3.8850 3.8850 2.4930 2.4930 1.4955 1.3437 1.3437 1.1924
1.1924 1.0046 1.0046 0.7696 0.7696 0.6623 0.6623 0.6190 0.5716 0.5716
0.5194 0.5194 0.4520 0.0952 0.3269 0.3269 0.3763 0.3461 0.3192 0.2992
0.2747 0.2099 0.2573 0.2479 0.2451 0.2433 0.1881 0.1784 0.1637 0.1710
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08237627
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407255.63214875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73634049
PAW double counting = 61643.09346999 -60022.13054519
entropy T*S EENTRO = -0.00051453
eigenvalues EBANDS = -2537.03658220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43480883 eV
energy without entropy = -417.43429430 energy(sigma->0) = -417.43463732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12811
total energy-change (2. order) :-0.3845582E-01 (-0.1486413E-02)
number of electron 674.0000011 magnetization 0.8806345
augmentation part 200.2102134 magnetization 0.7703132
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.046442 electrons x Angstroem
Tr[quadrupol] -14252.147827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction -2.583150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56494E-01 rms(broyden)= 0.56493E-01
rms(prec ) = 0.57332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
21.8628 6.0795 3.8870 3.8870 2.6187 2.6187 1.5816 1.1832 1.1832 1.2998
1.2998 1.0225 1.0225 0.8339 0.8339 0.6610 0.6610 0.6418 0.6418 0.5652
0.5652 0.5756 0.4531 0.0952 0.3937 0.3269 0.3269 0.3567 0.3335 0.3095
0.2984 0.2736 0.2099 0.2574 0.2473 0.2473 0.2414 0.1881 0.1784 0.1637
0.1710 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06917057
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407246.35537428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69653740
PAW double counting = 61650.90783298 -60029.85697970
entropy T*S EENTRO = -0.00069676
eigenvalues EBANDS = -2545.38654995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47326465 eV
energy without entropy = -417.47256789 energy(sigma->0) = -417.47303240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11598
total energy-change (2. order) :-0.8296108E-01 (-0.4214199E-03)
number of electron 674.0000011 magnetization 0.4971969
augmentation part 200.2015919 magnetization 0.3441621
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.058279 electrons x Angstroem
Tr[quadrupol] -14252.034614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -3.067649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41527E-01 rms(broyden)= 0.41526E-01
rms(prec ) = 0.42493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
22.1398 7.5168 3.8731 3.8731 2.5982 2.5982 1.8527 1.1811 1.1811 1.2972
1.2972 1.0282 1.0282 0.8884 0.8884 0.6602 0.6602 0.7116 0.7116 0.6042
0.5648 0.5648 0.4747 0.4747 0.0952 0.3269 0.3269 0.3745 0.3461 0.3244
0.3017 0.2849 0.2729 0.2099 0.2573 0.2480 0.2446 0.2423 0.1881 0.1784
0.1637 0.1710 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.58463509
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407243.95579375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64084748
PAW double counting = 61643.23983618 -60022.04432665
entropy T*S EENTRO = -0.00021428
eigenvalues EBANDS = -2547.47400489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55622573 eV
energy without entropy = -417.55601145 energy(sigma->0) = -417.55615430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10827
total energy-change (2. order) :-0.7156758E-01 (-0.1311248E-03)
number of electron 674.0000011 magnetization 0.1315604
augmentation part 200.2024168 magnetization 0.0358320
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.066199 electrons x Angstroem
Tr[quadrupol] -14251.971215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction -3.287040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20603E-01 rms(broyden)= 0.20603E-01
rms(prec ) = 0.21463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
22.5359 8.9386 3.8708 3.8708 2.6460 2.6460 2.0515 1.1828 1.1828 1.3033
1.3033 1.0588 1.0588 0.8882 0.8882 0.7740 0.7740 0.6612 0.6612 0.6274
0.5666 0.5666 0.4825 0.4825 0.0952 0.4027 0.3269 0.3269 0.3602 0.3412
0.3214 0.3008 0.2802 0.2099 0.2654 0.2572 0.2478 0.2448 0.2422 0.1881
0.1784 0.1637 0.1710 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.36521495
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407242.17009457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57215024
PAW double counting = 61642.34503382 -60021.13554361
entropy T*S EENTRO = -0.00031860
eigenvalues EBANDS = -2549.05703063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62779331 eV
energy without entropy = -417.62747471 energy(sigma->0) = -417.62768711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10895
total energy-change (2. order) :-0.7435925E-01 (-0.9987650E-04)
number of electron 674.0000011 magnetization 0.1692244
augmentation part 200.2054395 magnetization 0.1410018
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.075615 electrons x Angstroem
Tr[quadrupol] -14251.913949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction -3.528946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13878E-01 rms(broyden)= 0.13877E-01
rms(prec ) = 0.15829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
22.4202 9.5749 3.5965 3.5965 2.3511 2.0069 1.7208 1.1044 1.1044 1.0629
0.9464 0.9464 0.8616 0.8616 0.6629 0.6629 0.7342 0.5415 0.5218 0.5218
0.4691 0.1247 0.3634 0.3634 0.3432 0.1638 0.1685 0.1667 0.1822 0.1887
0.3167 0.3117 0.2095 0.2810 0.2651 0.2651 0.2584 0.2419 0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12327020
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407240.48232088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49864953
PAW double counting = 61641.13267976 -60019.92037416
entropy T*S EENTRO = -0.00009278
eigenvalues EBANDS = -2550.50675932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70215256 eV
energy without entropy = -417.70205978 energy(sigma->0) = -417.70212164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) :-0.4317951E-01 (-0.2960744E-04)
number of electron 674.0000011 magnetization 0.1758487
augmentation part 200.2070804 magnetization 0.1360445
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.081463 electrons x Angstroem
Tr[quadrupol] -14251.918153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction -3.558826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12300E-01 rms(broyden)= 0.12299E-01
rms(prec ) = 0.14685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
22.5239 10.3133 3.5972 3.5972 2.2959 2.2959 1.6675 1.1002 1.1002 0.9600
0.9600 1.0875 0.9773 0.9773 0.6704 0.6704 0.7605 0.5986 0.5245 0.5245
0.4602 0.1247 0.3958 0.3661 0.3391 0.3391 0.1639 0.1685 0.1667 0.1824
0.1887 0.2095 0.3168 0.2960 0.2806 0.2657 0.2592 0.2423 0.2514 0.2494
0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09336321
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407240.38622465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45325096
PAW double counting = 61644.30028877 -60023.11701803
entropy T*S EENTRO = -0.00021073
eigenvalues EBANDS = -2550.54157669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74533207 eV
energy without entropy = -417.74512134 energy(sigma->0) = -417.74526183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.3297815E-01 (-0.1701746E-04)
number of electron 674.0000011 magnetization 0.1385594
augmentation part 200.2075757 magnetization 0.0980830
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.087228 electrons x Angstroem
Tr[quadrupol] -14251.932940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction -3.550427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94455E-02 rms(broyden)= 0.94453E-02
rms(prec ) = 0.10772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
22.5894 10.9361 3.5974 3.5974 2.3679 2.3679 1.5365 1.5365 1.0995 1.0995
0.9676 0.9676 1.0275 0.8565 0.8565 0.6676 0.6676 0.7023 0.5907 0.5104
0.5104 0.4760 0.1244 0.3623 0.3623 0.3498 0.1639 0.1683 0.1668 0.1827
0.1886 0.3255 0.3159 0.2097 0.2878 0.2683 0.2628 0.2628 0.2423 0.2486
0.2486 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10173339
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407240.71107778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42292173
PAW double counting = 61645.41589255 -60024.24968567
entropy T*S EENTRO = -0.00019022
eigenvalues EBANDS = -2550.21069931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77831022 eV
energy without entropy = -417.77812000 energy(sigma->0) = -417.77824682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9230
total energy-change (2. order) :-0.1108769E-01 (-0.8214183E-05)
number of electron 674.0000011 magnetization 0.0995038
augmentation part 200.2077357 magnetization 0.0676887
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.092338 electrons x Angstroem
Tr[quadrupol] -14251.961712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction -3.482916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75320E-02 rms(broyden)= 0.75319E-02
rms(prec ) = 0.83751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
22.5949 11.2093 3.5951 3.5951 2.3953 2.3953 1.6960 1.6960 1.1011 1.1011
0.9667 0.9667 1.0382 0.8941 0.8941 0.6688 0.6688 0.7319 0.6011 0.5196
0.5196 0.4693 0.4516 0.1242 0.3622 0.3622 0.1640 0.1683 0.1667 0.1827
0.1886 0.3305 0.3305 0.3163 0.2097 0.2863 0.2691 0.2681 0.2611 0.2423
0.2468 0.2468 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16921740
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407241.42769908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41661840
PAW double counting = 61644.41730475 -60023.26009242
entropy T*S EENTRO = -0.00023586
eigenvalues EBANDS = -2549.55730619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78939791 eV
energy without entropy = -417.78916205 energy(sigma->0) = -417.78931929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8156
total energy-change (2. order) :-0.3070604E-02 (-0.4218284E-05)
number of electron 674.0000011 magnetization 0.0491521
augmentation part 200.2075241 magnetization 0.0263099
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.096033 electrons x Angstroem
Tr[quadrupol] -14251.995841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction -3.335782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50797E-02 rms(broyden)= 0.50796E-02
rms(prec ) = 0.57245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5275
22.6235 11.3978 3.5905 3.5905 2.4886 2.4886 1.8676 1.8676 1.1037 1.1037
0.9684 0.9684 1.0383 0.9732 0.9732 0.6716 0.6716 0.7044 0.6822 0.6323
0.5135 0.5135 0.4678 0.1242 0.3676 0.3676 0.3387 0.3387 0.1639 0.1683
0.1668 0.1829 0.1887 0.3158 0.3124 0.2097 0.2859 0.2680 0.2631 0.2631
0.2423 0.2468 0.2468 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31633107
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407242.25052680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41903887
PAW double counting = 61643.16528202 -60022.01179580
entropy T*S EENTRO = -0.00020522
eigenvalues EBANDS = -2548.88338774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79246851 eV
energy without entropy = -417.79226330 energy(sigma->0) = -417.79240011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7629
total energy-change (2. order) :-0.1684212E-02 (-0.2975204E-05)
number of electron 674.0000011 magnetization -0.0275581
augmentation part 200.2072287 magnetization -0.0400262
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.099274 electrons x Angstroem
Tr[quadrupol] -14252.033794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction -3.152161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24691E-02 rms(broyden)= 0.24689E-02
rms(prec ) = 0.27624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
17.5875 10.5852 3.2937 3.2937 2.7086 2.3473 1.7816 0.8927 0.8927 1.1315
0.9655 0.9655 0.9060 0.7154 0.7154 0.8226 0.6558 0.6113 0.6113 0.4813
0.3978 0.3978 0.3719 0.3492 0.3293 0.1553 0.1623 0.1709 0.1672 0.1790
0.1875 0.3100 0.2998 0.2855 0.2669 0.2529 0.2417 0.2417 0.2478 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.49993356
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407243.20064668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42325645
PAW double counting = 61641.69629995 -60020.54394855
entropy T*S EENTRO = -0.00020761
eigenvalues EBANDS = -2548.12163493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79415272 eV
energy without entropy = -417.79394511 energy(sigma->0) = -417.79408352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7055
total energy-change (2. order) :-0.7150624E-03 (-0.2418772E-05)
number of electron 674.0000011 magnetization 0.0011626
augmentation part 200.2070148 magnetization 0.0073909
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.101660 electrons x Angstroem
Tr[quadrupol] -14252.067214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction -2.924607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25090E-02 rms(broyden)= 0.25088E-02
rms(prec ) = 0.26224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
17.8755 10.9758 3.3164 3.3164 2.8057 2.3298 1.8074 1.2713 1.0023 1.0023
0.8409 0.8409 0.9722 0.7158 0.7158 0.8261 0.7986 0.6005 0.6005 0.5845
0.3931 0.3931 0.3855 0.3651 0.3421 0.3271 0.1538 0.1625 0.1670 0.1716
0.1779 0.1875 0.3060 0.2892 0.2843 0.2662 0.2528 0.2417 0.2417 0.2474
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.72747350
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407243.97893045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42715985
PAW double counting = 61640.39405879 -60019.24411015
entropy T*S EENTRO = -0.00018165
eigenvalues EBANDS = -2547.57313277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79486779 eV
energy without entropy = -417.79468614 energy(sigma->0) = -417.79480724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7018
total energy-change (2. order) :-0.6073720E-03 (-0.1433842E-05)
number of electron 674.0000011 magnetization -0.0038981
augmentation part 200.2066086 magnetization -0.0048226
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.104064 electrons x Angstroem
Tr[quadrupol] -14252.109343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000317 eV
added-field ion interaction -2.372789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16134E-02 rms(broyden)= 0.16132E-02
rms(prec ) = 0.19658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
17.9647 11.0933 3.2965 3.2965 2.9669 2.3429 1.7351 1.5661 0.8313 0.8313
1.0291 1.0291 0.9550 0.9550 0.7052 0.7052 0.7966 0.6128 0.6128 0.5943
0.4219 0.3983 0.3983 0.1389 0.3779 0.3587 0.1630 0.1665 0.1721 0.1767
0.1879 0.3344 0.3100 0.3064 0.2883 0.2711 0.2661 0.2536 0.2408 0.2408
0.2485 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27927725
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407244.50572340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42888332
PAW double counting = 61640.11828074 -60018.96933236
entropy T*S EENTRO = -0.00020695
eigenvalues EBANDS = -2547.59944886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79547516 eV
energy without entropy = -417.79526821 energy(sigma->0) = -417.79540618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6613
total energy-change (2. order) :-0.3675662E-03 (-0.5684822E-06)
number of electron 674.0000011 magnetization -0.0032982
augmentation part 200.2066346 magnetization -0.0022583
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.105395 electrons x Angstroem
Tr[quadrupol] -14252.145981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -1.774221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13647E-02 rms(broyden)= 0.13645E-02
rms(prec ) = 0.18071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
17.9026 11.1408 3.2685 3.2685 3.2128 2.3786 2.0928 1.5611 0.8745 0.8745
0.9875 0.9875 1.1124 0.9248 0.9248 0.7051 0.7051 0.6196 0.6196 0.5958
0.5368 0.3994 0.3994 0.3881 0.1378 0.3588 0.3495 0.1627 0.1665 0.1726
0.1770 0.1875 0.3223 0.2140 0.3040 0.2891 0.2802 0.2663 0.2612 0.2417
0.2454 0.2454 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87783736
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407244.77407904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42958575
PAW double counting = 61639.95461673 -60018.80736826
entropy T*S EENTRO = -0.00020860
eigenvalues EBANDS = -2547.92902176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79584272 eV
energy without entropy = -417.79563413 energy(sigma->0) = -417.79577319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5920
total energy-change (2. order) :-0.1489072E-03 (-0.4376386E-06)
number of electron 674.0000011 magnetization 0.0040695
augmentation part 200.2064887 magnetization 0.0049001
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.106108 electrons x Angstroem
Tr[quadrupol] -14252.200132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000329 eV
added-field ion interaction -0.836459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74330E-03 rms(broyden)= 0.74289E-03
rms(prec ) = 0.81104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
18.1415 11.2328 3.2311 3.2311 3.3256 2.4162 2.2649 1.7726 0.8984 0.8984
1.1452 0.9921 0.9921 0.9364 0.9364 0.6908 0.6908 0.7042 0.5984 0.5984
0.5939 0.4923 0.1144 0.4035 0.4035 0.3816 0.3586 0.3463 0.1638 0.1659
0.1742 0.1742 0.1841 0.1888 0.3203 0.3035 0.2892 0.2763 0.2650 0.2637
0.2423 0.2423 0.2484 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81559451
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407245.09466999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43085281
PAW double counting = 61639.55704646 -60018.40973760
entropy T*S EENTRO = -0.00019652
eigenvalues EBANDS = -2548.54767639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79599163 eV
energy without entropy = -417.79579511 energy(sigma->0) = -417.79592612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6396
total energy-change (2. order) :-0.5437854E-04 (-0.3605353E-06)
number of electron 674.0000011 magnetization -0.0006899
augmentation part 200.2065001 magnetization -0.0013095
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.109095 electrons x Angstroem
Tr[quadrupol] -14251.983932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction -5.091485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19631E-02 rms(broyden)= 0.19629E-02
rms(prec ) = 0.28535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
12.5905 3.5464 3.5464 2.5257 2.5257 2.2708 2.2708 1.6069 0.9339 0.9339
0.9811 0.9811 1.0735 0.8345 0.8345 0.7073 0.5506 0.5506 0.6338 0.5613
0.5304 0.0500 0.3952 0.3850 0.3631 0.1637 0.1662 0.1731 0.1731 0.1941
0.3314 0.3184 0.2304 0.2941 0.2883 0.2795 0.2673 0.2503 0.2417 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.56054999
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407245.24977564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43120236
PAW double counting = 61639.52126466 -60018.37433079
entropy T*S EENTRO = -0.00020414
eigenvalues EBANDS = -2544.13754754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79604601 eV
energy without entropy = -417.79584187 energy(sigma->0) = -417.79597796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4229
total energy-change (2. order) :-0.6692659E-05 (-0.1387816E-06)
number of electron 674.0000011 magnetization -0.0006899
augmentation part 200.2065001 magnetization -0.0013095
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.111283 electrons x Angstroem
Tr[quadrupol] -14251.883235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction -7.185728 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.46629273
Ewald energy TEWEN = 357344.50216178
-Hartree energ DENC = -407245.33542257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43142473
PAW double counting = 61639.41707624 -60018.27045325
entropy T*S EENTRO = -0.00020581
eigenvalues EBANDS = -2541.95755986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79605270 eV
energy without entropy = -417.79584689 energy(sigma->0) = -417.79598410
--------------------------------------------------------------------------------------------------------
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 -73.8451 2 -73.8454 3 -73.8428 4 -73.8434 5 -73.8320
6 -73.8195 7 -73.8287 8 -73.8372 9 -73.8470 10 -73.8387
11 -73.8510 12 -73.8219 13 -73.8443 14 -73.8453 15 -73.8505
16 -73.8410 17 -74.3729 18 -74.3747 19 -74.3595 20 -74.3466
21 -74.3735 22 -74.3668 23 -74.3554 24 -74.3712 25 -74.3398
26 -74.3638 27 -74.3609 28 -74.3659 29 -74.3781 30 -74.3719
31 -74.3671 32 -74.3376 33 -74.3645 34 -74.3505 35 -74.3698
36 -74.3729 37 -74.3678 38 -74.3638 39 -74.3667 40 -74.3701
41 -74.3445 42 -74.3541 43 -74.3494 44 -74.3448 45 -74.3406
46 -74.3613 47 -74.3941 48 -74.3591 49 -73.8397 50 -73.8610
51 -73.8411 52 -73.8706 53 -74.2088 54 -73.8362 55 -73.8471
56 -73.8663 57 -73.8718 58 -73.8556 59 -73.8587 60 -73.8554
61 -73.8701 62 -73.8355 63 -73.8312 64 -73.8722 65 -40.1580
66 -40.1537 67 -39.6531 68 -40.7331 69 -77.1155 70 -77.1317
71 -77.0701 72 -76.0196 73 -95.1447
E-fermi : -0.1910 XC(G=0): -5.1201 alpha+bet : -5.3945
Fermi energy: -0.1910075881
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6722 1.00000
2 -21.6649 1.00000
3 -21.2816 1.00000
4 -20.6374 1.00000
5 -12.7007 1.00000
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319 -0.3311 1.00027
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326 -0.1614 0.08349
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328 -0.1522 0.01649
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333 -0.1394 -0.02810
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335 -0.1172 -0.02874
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351 0.1144 -0.00000
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355 0.3766 -0.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.86311
E6 (eV) : -20.0298
E8 (eV) : -17.8333
% 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 392816.31847392595.95014************ -243.14772 -170.12532 146.62413
Hartree403112.76511402903.96159************ -202.14842 -137.39696 106.78739
E(xc) -2991.81410 -2991.70879 -3010.12479 -0.14675 -0.21533 0.13276
Local ************************814679.31234 443.40124 309.36616 -247.14224
n-local 305.85220 302.73798 246.82511 0.37057 1.62517 1.72806
augment 3337.87875 3338.62042 3447.92765 -0.14564 -0.81229 -0.66458
Kinetic 9876.36974 9864.89565 10146.98478 1.07516 -1.70105 -6.78654
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.83442 -39.77916 -26.92964 0.02695 0.01805 -0.01264
-------------------------------------------------------------------------------------
Total -67.10834 -65.30295 0.20241 -0.71461 0.75842 0.66634
in kB -34.76595 -33.83065 0.10486 -0.37021 0.39291 0.34520
external pressure = -22.83 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
-----------------------------------------------------------------------------------------------
-.186E+00 -.426E+00 0.288E+04 0.175E+00 0.414E+00 -.288E+04 0.985E-02 0.994E-02 -.108E+01 -.152E-02 0.292E-02 -.634E-01
0.128E+00 0.266E+00 0.288E+04 -.139E+00 -.252E+00 -.288E+04 0.117E-01 -.941E-02 -.101E+01 0.244E-02 0.204E-02 -.631E-01
0.960E+00 -.458E+00 0.288E+04 -.936E+00 0.442E+00 -.288E+04 -.246E-01 0.185E-01 -.105E+01 0.187E-02 0.917E-03 -.644E-01
0.110E+01 0.789E+00 0.288E+04 -.110E+01 -.755E+00 -.288E+04 0.628E-03 -.340E-01 -.105E+01 0.558E-02 -.884E-03 -.641E-01
-.546E+00 -.494E+00 0.288E+04 0.513E+00 0.467E+00 -.288E+04 0.306E-01 0.287E-01 -.107E+01 0.114E-02 0.616E-03 -.623E-01
0.394E+00 0.211E+01 0.288E+04 -.389E+00 -.202E+01 -.288E+04 -.587E-02 -.805E-01 -.107E+01 0.113E-02 0.244E-02 -.638E-01
0.107E+01 -.297E+00 0.288E+04 -.100E+01 0.267E+00 -.288E+04 -.654E-01 0.335E-01 -.107E+01 -.985E-03 0.196E-02 -.638E-01
0.193E-01 0.443E+00 0.288E+04 -.502E-01 -.431E+00 -.288E+04 0.266E-01 -.380E-02 -.107E+01 0.582E-02 -.101E-02 -.621E-01
-.389E+00 0.475E+00 0.288E+04 0.416E+00 -.449E+00 -.288E+04 -.185E-01 -.232E-01 -.106E+01 -.294E-02 -.134E-02 -.675E-01
-.933E+00 -.101E+01 0.288E+04 0.916E+00 0.988E+00 -.288E+04 0.191E-01 0.289E-01 -.106E+01 -.997E-03 -.694E-03 -.660E-01
-.812E+00 -.590E-01 0.288E+04 0.814E+00 0.568E-01 -.288E+04 0.170E-02 0.610E-02 -.101E+01 -.508E-02 0.198E-02 -.667E-01
0.183E+00 -.722E+00 0.288E+04 -.173E+00 0.743E+00 -.288E+04 -.632E-02 -.170E-01 -.964E+00 0.650E-03 -.351E-02 -.661E-01
0.122E+00 0.816E+00 0.288E+04 -.822E-01 -.806E+00 -.288E+04 -.336E-01 -.527E-02 -.108E+01 -.553E-02 0.716E-03 -.665E-01
0.311E+00 -.385E+00 0.288E+04 -.283E+00 0.404E+00 -.288E+04 -.236E-01 -.971E-02 -.106E+01 -.217E-02 -.164E-02 -.655E-01
-.551E+00 0.247E+00 0.288E+04 0.540E+00 -.233E+00 -.288E+04 0.153E-01 -.106E-01 -.101E+01 -.143E-02 -.170E-02 -.654E-01
-.703E+00 -.807E+00 0.288E+04 0.667E+00 0.806E+00 -.288E+04 0.405E-01 0.656E-02 -.105E+01 0.204E-02 -.272E-02 -.641E-01
0.152E+00 -.111E+01 0.107E+04 -.134E+00 0.112E+01 -.107E+04 -.133E-01 -.234E-01 -.419E+00 -.548E-02 -.226E-02 -.211E+00
-.165E+01 0.131E-01 0.108E+04 0.166E+01 -.408E-02 -.108E+04 -.165E-01 -.149E-01 -.441E+00 0.389E-04 -.328E-03 -.206E+00
-.186E+01 -.157E+01 0.108E+04 0.183E+01 0.162E+01 -.108E+04 0.233E-01 -.505E-01 -.410E+00 -.460E-03 0.202E-02 -.208E+00
0.338E+01 0.497E+00 0.108E+04 -.334E+01 -.470E+00 -.108E+04 -.563E-01 -.309E-01 -.414E+00 -.925E-03 -.424E-02 -.208E+00
-.650E-01 0.123E+01 0.107E+04 0.614E-01 -.122E+01 -.107E+04 0.887E-02 -.156E-01 -.400E+00 -.610E-02 0.161E-03 -.213E+00
0.270E+01 0.323E+01 0.107E+04 -.267E+01 -.321E+01 -.107E+04 -.323E-01 -.244E-01 -.424E+00 -.152E-02 -.177E-02 -.209E+00
0.109E+01 -.918E+00 0.107E+04 -.109E+01 0.939E+00 -.107E+04 -.341E-02 -.287E-01 -.380E+00 0.371E-02 0.821E-03 -.206E+00
0.817E+00 0.198E+01 0.107E+04 -.781E+00 -.200E+01 -.107E+04 -.512E-01 0.622E-02 -.410E+00 0.300E-02 0.110E-02 -.204E+00
-.284E+01 -.171E+00 0.108E+04 0.278E+01 0.230E+00 -.108E+04 0.601E-01 -.547E-01 -.452E+00 0.142E-02 0.158E-02 -.208E+00
-.674E+00 -.570E+01 0.107E+04 0.665E+00 0.570E+01 -.107E+04 0.245E-03 0.630E-02 -.383E+00 0.496E-02 0.316E-04 -.207E+00
0.128E+01 0.917E+00 0.108E+04 -.129E+01 -.915E+00 -.108E+04 0.140E-01 -.391E-02 -.401E+00 -.539E-03 -.293E-02 -.209E+00
0.233E+01 -.506E+01 0.107E+04 -.230E+01 0.507E+01 -.107E+04 -.226E-01 0.752E-02 -.379E+00 0.987E-03 -.422E-02 -.210E+00
-.256E+01 0.323E+01 0.108E+04 0.256E+01 -.323E+01 -.108E+04 0.799E-02 -.255E-01 -.448E+00 0.236E-02 0.471E-02 -.207E+00
-.884E+00 0.102E+01 0.107E+04 0.884E+00 -.104E+01 -.107E+04 0.489E-02 0.145E-01 -.440E+00 -.353E-02 0.166E-02 -.213E+00
-.845E+00 0.433E+01 0.108E+04 0.797E+00 -.431E+01 -.108E+04 0.590E-01 -.265E-01 -.422E+00 -.385E-02 0.145E-02 -.211E+00
-.513E-01 -.759E+00 0.107E+04 0.642E-01 0.646E+00 -.107E+04 -.185E-01 0.833E-01 -.458E+00 0.595E-02 0.213E-02 -.207E+00
0.125E+02 0.183E+02 -.745E+03 -.124E+02 -.182E+02 0.745E+03 -.433E-01 -.744E-01 0.317E+00 -.267E-02 -.275E-03 -.207E+00
0.180E+02 -.312E+01 -.746E+03 -.179E+02 0.317E+01 0.746E+03 -.112E+00 -.542E-01 0.291E+00 0.477E-03 -.608E-02 -.209E+00
0.883E+01 0.995E+01 -.758E+03 -.888E+01 -.992E+01 0.758E+03 -.323E-03 -.489E-01 0.477E+00 -.126E-02 -.294E-02 -.209E+00
-.239E+00 -.314E+01 -.757E+03 0.222E+00 0.308E+01 0.757E+03 0.147E-02 0.562E-01 0.478E+00 -.355E-02 -.531E-02 -.209E+00
0.432E+01 0.150E+02 -.761E+03 -.428E+01 -.150E+02 0.761E+03 -.303E-01 -.178E-01 0.445E+00 -.552E-02 0.321E-02 -.206E+00
-.512E+01 -.752E+01 -.767E+03 0.509E+01 0.750E+01 0.767E+03 0.353E-01 0.186E-01 0.454E+00 -.707E-02 -.105E-02 -.209E+00
0.322E+01 0.461E+01 -.768E+03 -.324E+01 -.462E+01 0.768E+03 0.189E-01 0.143E-01 0.467E+00 -.412E-02 0.200E-04 -.208E+00
0.712E+01 -.553E+01 -.763E+03 -.709E+01 0.555E+01 0.762E+03 -.361E-01 -.138E-01 0.408E+00 -.200E-02 -.251E-02 -.207E+00
-.163E+02 -.892E+01 -.741E+03 0.163E+02 0.885E+01 0.740E+03 0.239E-01 0.793E-01 0.490E+00 0.221E-03 0.637E-03 -.207E+00
-.775E+01 0.158E+02 -.734E+03 0.780E+01 -.158E+02 0.734E+03 -.366E-01 -.788E-01 0.515E+00 0.119E-02 0.363E-02 -.205E+00
-.158E+01 -.784E+01 -.739E+03 0.142E+01 0.798E+01 0.739E+03 0.158E+00 -.142E+00 0.152E+00 0.293E-02 -.376E-03 -.206E+00
-.131E+02 0.715E+01 -.760E+03 0.131E+02 -.715E+01 0.760E+03 0.409E-01 -.111E-01 0.411E+00 0.274E-02 0.154E-02 -.207E+00
-.670E+01 -.185E+02 -.753E+03 0.668E+01 0.184E+02 0.753E+03 0.244E-01 0.268E-01 0.448E+00 0.223E-02 0.145E-02 -.208E+00
-.326E+01 -.201E+01 -.766E+03 0.320E+01 0.202E+01 0.766E+03 0.498E-01 -.219E-01 0.502E+00 0.517E-02 0.231E-02 -.208E+00
0.490E+01 -.221E+02 -.770E+03 -.488E+01 0.217E+02 0.771E+03 -.391E-01 0.360E+00 0.329E-01 0.676E-02 0.291E-03 -.206E+00
-.435E+01 0.807E+01 -.757E+03 0.439E+01 -.805E+01 0.757E+03 -.365E-01 -.509E-01 0.534E+00 0.450E-02 0.528E-02 -.206E+00
0.261E+02 0.631E+02 -.243E+04 -.258E+02 -.635E+02 0.243E+04 -.346E+00 0.341E+00 0.118E+01 0.481E-03 -.118E-02 -.639E-01
0.354E+02 0.625E+02 -.260E+04 -.354E+02 -.626E+02 0.260E+04 -.152E-01 0.562E-01 0.107E+01 -.223E-02 0.143E-02 -.633E-01
0.786E+02 0.529E+02 -.254E+04 -.789E+02 -.536E+02 0.254E+04 0.282E+00 0.606E+00 0.136E+01 0.107E-03 -.419E-02 -.665E-01
-.478E+01 0.830E+02 -.256E+04 0.478E+01 -.830E+02 0.256E+04 0.493E-02 -.234E-01 0.765E+00 -.728E-03 0.348E-02 -.603E-01
0.353E+02 -.809E+02 -.242E+04 -.350E+02 0.813E+02 0.242E+04 -.327E+00 -.468E+00 0.196E+01 0.290E-02 -.214E-02 -.589E-01
0.187E+02 -.254E+02 -.260E+04 -.189E+02 0.257E+02 0.260E+04 0.119E+00 -.311E+00 0.100E+01 0.142E-02 0.222E-02 -.604E-01
0.532E+02 -.186E+02 -.258E+04 -.538E+02 0.186E+02 0.258E+04 0.569E+00 -.795E-01 0.135E+01 -.136E-02 -.311E-02 -.634E-01
0.823E+01 0.699E+01 -.263E+04 -.827E+01 -.695E+01 0.263E+04 0.366E-01 -.310E-01 0.100E+01 -.359E-02 0.184E-02 -.605E-01
0.829E+01 0.117E+02 -.263E+04 -.827E+01 -.117E+02 0.263E+04 -.251E-01 0.850E-02 0.996E+00 0.387E-03 0.139E-03 -.650E-01
-.205E+02 0.131E+02 -.261E+04 0.205E+02 -.131E+02 0.261E+04 0.656E-01 0.257E-01 0.999E+00 -.122E-02 -.330E-02 -.655E-01
-.385E+02 0.245E+02 -.261E+04 0.385E+02 -.245E+02 0.261E+04 -.997E-02 -.903E-02 0.946E+00 0.253E-02 0.337E-02 -.636E-01
-.894E+02 0.246E+02 -.250E+04 0.893E+02 -.248E+02 0.250E+04 0.113E+00 0.143E+00 0.149E+00 0.606E-03 0.602E-04 -.640E-01
-.196E+02 -.392E+02 -.262E+04 0.196E+02 0.392E+02 0.262E+04 0.296E-01 0.457E-01 0.101E+01 -.198E-02 0.881E-03 -.650E-01
-.428E+02 -.881E+02 -.247E+04 0.432E+02 0.879E+02 0.247E+04 -.426E+00 0.252E+00 -.237E-01 0.162E-02 0.866E-04 -.651E-01
-.759E+01 -.672E+02 -.259E+04 0.777E+01 0.674E+02 0.259E+04 -.188E+00 -.237E+00 0.947E+00 0.410E-02 0.173E-02 -.649E-01
-.545E+02 -.355E+02 -.259E+04 0.545E+02 0.355E+02 0.259E+04 -.863E-02 0.128E-01 0.991E+00 -.338E-02 -.129E-02 -.640E-01
-.171E+02 0.302E+02 -.228E+03 0.171E+02 -.309E+02 0.221E+03 0.223E+00 0.431E+00 0.707E+01 0.733E-04 -.209E-03 0.520E-02
-.150E+02 -.155E+02 -.231E+03 0.150E+02 0.151E+02 0.223E+03 0.199E+00 0.726E+00 0.685E+01 0.174E-03 -.148E-04 0.499E-02
-.541E+01 0.368E+02 -.316E+03 0.986E+01 -.428E+02 0.319E+03 -.418E+01 0.548E+01 -.228E+01 0.346E-03 -.702E-03 0.583E-02
-.163E+02 -.907E+02 -.343E+03 0.195E+02 0.981E+02 0.346E+03 -.329E+01 -.712E+01 -.309E+01 0.319E-03 0.115E-02 0.645E-02
-.148E+03 -.271E+03 -.177E+04 0.163E+03 0.306E+03 0.179E+04 -.152E+02 -.353E+02 -.181E+02 0.150E-02 0.182E-02 0.355E-01
0.179E+03 -.644E+02 -.188E+04 -.218E+03 0.549E+02 0.186E+04 0.388E+02 0.104E+02 0.128E+02 -.196E-02 -.872E-03 0.358E-01
-.204E+03 0.231E+03 -.176E+04 0.229E+03 -.256E+03 0.179E+04 -.256E+02 0.251E+02 -.238E+02 0.163E-02 -.187E-02 0.357E-01
0.253E+03 0.138E+03 -.175E+04 -.293E+03 -.151E+03 0.174E+04 0.408E+02 0.134E+02 0.102E+02 -.952E-03 -.177E-02 0.357E-01
-.481E+02 0.466E+01 -.191E+04 0.446E+02 -.377E+01 0.193E+04 0.297E+01 -.113E+01 -.185E+02 0.789E-03 -.205E-03 0.366E-01
-----------------------------------------------------------------------------------------------
-.345E+02 -.121E+02 0.387E+02 0.739E-12 0.391E-12 -.523E-11 0.345E+02 0.121E+02 -.302E+02 0.164E-02 -.283E-02 -.850E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95884 6.34524 0.05698 -0.001941 0.000786 -0.025907
9.57367 8.74678 0.05689 0.003287 0.006975 -0.031869
8.18846 6.34568 0.06122 0.001012 0.003001 0.003186
6.80218 8.74681 0.06117 -0.002409 -0.000808 0.006506
12.34386 3.94450 0.05701 -0.001102 0.002967 -0.028994
10.95933 1.54612 0.05612 0.000134 0.004380 -0.023043
9.57482 3.94480 0.05760 -0.000391 0.005130 -0.015103
2.64325 1.54525 0.05481 0.001601 0.006798 -0.044514
15.11678 8.74683 0.06129 0.006399 0.001496 0.010323
13.72972 6.34566 0.05987 0.000397 0.007090 -0.014581
12.34413 8.74602 0.05970 -0.001858 0.005892 -0.015013
5.41615 6.34574 0.05892 0.003647 0.001300 0.002343
8.18836 1.54509 0.05740 0.001163 0.005732 -0.018196
6.80257 3.94481 0.06174 0.002859 0.007454 0.008257
5.41527 1.54449 0.06015 0.002136 0.002038 -0.014901
4.02916 3.94397 0.06009 0.005839 0.002889 -0.012826
12.34476 7.14478 2.35213 -0.001225 -0.006896 -0.045240
10.95875 4.74324 2.35217 -0.008088 -0.006172 -0.035830
9.57197 7.14743 2.35130 -0.007570 -0.003267 -0.039158
13.73424 4.74507 2.35111 -0.018335 -0.008612 -0.073875
10.95837 9.54470 2.35380 -0.000865 -0.005569 -0.036262
4.03220 2.34457 2.35313 -0.008076 -0.010262 -0.057154
8.18827 9.54543 2.34847 -0.001401 -0.006184 -0.045967
12.34598 2.34271 2.34980 -0.011192 -0.014989 -0.050052
8.18191 4.74676 2.35855 0.003685 0.005381 -0.021636
6.79707 7.14041 2.36190 -0.003164 0.003704 0.004889
5.41484 4.74572 2.36100 0.007395 -0.005338 -0.043504
15.11975 7.14088 2.35905 0.005030 0.008793 -0.018964
9.57226 2.34417 2.35264 0.005946 -0.012108 -0.041732
13.72936 9.54314 2.35239 0.000566 -0.005103 -0.034681
6.79845 2.34472 2.35457 0.007181 -0.009128 -0.040082
16.50275 9.53778 2.35771 0.000481 -0.027449 -0.003781
5.41880 3.13875 4.61240 0.009841 -0.022666 -0.012666
4.02811 5.53713 4.60938 -0.015537 -0.008339 0.023495
2.64007 3.13755 4.59750 -0.050113 -0.022049 -0.024331
12.34052 5.53287 4.59806 -0.019240 -0.006322 0.002629
6.80347 0.73963 4.60329 0.007510 0.002933 0.035442
10.95577 7.93511 4.60302 0.001369 -0.007024 0.025851
4.02657 0.73749 4.60108 -0.003781 -0.000724 0.026876
13.72830 7.94069 4.60305 -0.001029 0.009578 0.031855
9.57073 5.53254 4.60531 -0.017187 0.008613 0.048488
8.18849 3.14156 4.60730 0.017317 -0.003516 0.022818
6.79405 5.54171 4.62892 0.003773 -0.009520 0.072138
10.95491 3.13669 4.60815 -0.006762 -0.005161 0.038166
8.18600 7.93892 4.60390 0.007116 -0.012056 0.059072
1.25283 0.73742 4.59934 -0.009635 -0.015230 0.026098
5.41538 7.92114 4.63460 -0.007298 -0.031973 0.133950
9.57349 0.74038 4.59913 0.012635 -0.018042 0.032819
6.81200 3.90849 6.90998 -0.005919 -0.041959 -0.005517
5.41265 1.52097 6.89990 0.007944 -0.013373 0.026076
4.01159 3.90062 6.87907 -0.038292 -0.058727 -0.077498
8.18384 1.52678 6.90995 -0.000717 -0.002269 0.024561
5.39666 6.31444 6.94341 0.005049 -0.085059 -0.048968
15.10311 8.74647 6.89401 -0.001139 -0.006342 0.046210
13.69995 6.33357 6.88006 -0.021352 -0.014375 -0.024045
12.33615 8.73247 6.89999 -0.002993 0.013830 0.012048
2.63934 1.52476 6.89907 -0.009701 -0.014151 0.019826
12.33583 3.92518 6.90061 -0.015439 -0.003281 0.030718
10.95642 1.52912 6.90347 -0.011811 0.005135 0.021109
9.57272 3.92411 6.92795 -0.009982 0.007343 0.048344
9.56984 8.72746 6.90015 -0.011888 -0.010035 0.011213
8.20135 6.32736 6.91498 -0.031991 -0.000126 -0.030682
6.80814 8.73923 6.90072 -0.004688 -0.019117 0.043188
10.95428 6.32716 6.90325 -0.027457 -0.005472 0.017147
8.79273 3.23887 9.23542 0.149916 -0.243807 0.036637
8.33607 5.59636 9.06968 0.113335 0.318892 -0.363513
5.64558 5.14734 9.42130 0.269244 -0.546624 0.275189
5.44279 6.68699 9.46389 -0.033354 0.300534 0.300043
8.38337 5.72789 10.06868 -0.117251 -0.084810 0.028670
5.04512 5.87732 9.10055 -0.277915 0.899345 -0.359453
8.84753 3.26725 10.24237 -0.287752 0.130349 -0.455050
6.46069 4.12081 10.26122 0.912851 -0.105193 -0.031960
7.83620 4.39840 10.79298 -0.468816 -0.239130 0.710366
-----------------------------------------------------------------------------------
total drift: 0.000268 -0.000232 -0.013861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.6591610464 eV
energy without entropy= -455.6589552359 energy(sigma->0) = -455.65909244
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.204 7.792
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.792
8 0.374 0.214 7.203 7.791
9 0.375 0.214 7.202 7.790
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.376 0.213 7.202 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.790
15 0.375 0.214 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.195 7.835
19 0.366 0.273 7.198 7.837
20 0.365 0.274 7.200 7.840
21 0.366 0.274 7.197 7.837
22 0.366 0.274 7.197 7.837
23 0.366 0.274 7.198 7.838
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.200 7.838
26 0.365 0.273 7.197 7.835
27 0.366 0.274 7.198 7.837
28 0.366 0.274 7.197 7.836
29 0.366 0.274 7.195 7.834
30 0.366 0.274 7.197 7.837
31 0.366 0.274 7.197 7.837
32 0.365 0.272 7.200 7.838
33 0.366 0.274 7.199 7.839
34 0.366 0.275 7.201 7.842
35 0.366 0.275 7.199 7.840
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.199 7.837
39 0.365 0.273 7.198 7.837
40 0.366 0.274 7.198 7.839
41 0.365 0.272 7.201 7.839
42 0.366 0.273 7.199 7.838
43 0.366 0.274 7.198 7.837
44 0.366 0.273 7.201 7.840
45 0.365 0.272 7.202 7.840
46 0.366 0.273 7.199 7.838
47 0.367 0.275 7.192 7.833
48 0.366 0.273 7.199 7.839
49 0.372 0.215 7.217 7.804
50 0.376 0.215 7.203 7.795
51 0.374 0.213 7.217 7.804
52 0.377 0.218 7.203 7.798
53 0.357 0.242 7.168 7.768
54 0.375 0.214 7.210 7.799
55 0.374 0.213 7.213 7.799
56 0.376 0.216 7.202 7.794
57 0.376 0.216 7.201 7.794
58 0.376 0.215 7.203 7.794
59 0.376 0.216 7.202 7.794
60 0.379 0.221 7.208 7.808
61 0.376 0.216 7.201 7.793
62 0.380 0.220 7.217 7.818
63 0.375 0.213 7.209 7.797
64 0.376 0.217 7.202 7.794
65 1.120 0.617 0.326 2.062
66 1.130 0.648 0.330 2.108
67 1.147 0.771 0.355 2.273
68 1.179 0.635 0.357 2.171
69 0.151 0.633 0.000 0.784
70 0.148 0.640 0.000 0.788
71 0.151 0.632 0.000 0.783
72 0.152 0.628 0.000 0.781
73 0.517 0.674 0.098 1.289
--------------------------------------------------
tot 29.39 21.53 462.32 513.25
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): 5586.955
User time (sec): 4492.165
System time (sec): 1094.791
Elapsed time (sec): 5588.693
Maximum memory used (kb): 214072.
Average memory used (kb): N/A
Minor page faults: 165704
Major page faults: 0
Voluntary context switches: 2953