./iterations/neb0_image05_iter29_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 2024.09.19 16:51:31
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 2.80 19 2.80
21 2.80
3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 7 2.77 2 2.77 4 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 6 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 20 2.80 24 2.80
18 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 2.82
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 5 2.77 6 2.77 4 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 4 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.81
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 12 2.77 16 2.77 20 2.80 17 2.80
28 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 26 2.81
27 2.81
13 0.658 0.161 0.002- 6 2.77 14 2.77 9 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 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.80 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.081- 38 2.76 40 2.76 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77
28 2.78 10 2.80 11 2.80 1 2.80
18 0.742 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 44 2.77 20 2.78 19 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 2.77 23 2.77 21 2.77 25 2.77 17 2.77 26 2.78 18 2.78
41 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.76 35 2.77 34 2.77 27 2.77 28 2.77 22 2.77 17 2.77 18 2.78
24 2.78 16 2.79 10 2.80 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.77 38 2.77 19 2.77 23 2.77 22 2.77 30 2.77 17 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 31 2.77 39 2.77 33 2.77 21 2.77 27 2.77 20 2.77 23 2.77
24 2.77 15 2.80 16 2.80 8 2.80
23 0.242 0.994 0.081- 39 2.76 46 2.77 19 2.77 24 2.77 21 2.77 22 2.77 32 2.77 45 2.78
26 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 46 2.77 23 2.77 29 2.77 18 2.77 22 2.77 44 2.78 20 2.78
32 2.78 6 2.80 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 26 2.76 42 2.76 27 2.77 31 2.77 19 2.77 18 2.78 29 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 32 2.76 27 2.76 25 2.76 19 2.78 43 2.78 23 2.78
47 2.78 12 2.81 3 2.81 4 2.81
27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.77 25 2.77 33 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.81 16 2.81
28 0.992 0.744 0.081- 40 2.76 26 2.76 34 2.76 32 2.76 27 2.77 20 2.77 30 2.78 17 2.78
47 2.78 12 2.80 9 2.81 10 2.81
29 0.742 0.244 0.081- 48 2.76 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 7 2.80 6 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.78 9 2.79 11 2.80 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 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 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.80 6 2.82
33 0.326 0.327 0.159- 31 2.76 27 2.77 37 2.77 51 2.77 22 2.77 43 2.77 42 2.77 39 2.77
34 2.77 35 2.78 49 2.79 50 2.80
34 0.075 0.577 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 35 2.77 36 2.77 33 2.77
40 2.78 55 2.79 51 2.79 53 2.81
35 0.075 0.327 0.158- 24 2.75 22 2.76 51 2.76 20 2.77 36 2.77 44 2.77 46 2.77 39 2.77
34 2.77 33 2.78 58 2.81 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 44 2.77 35 2.77 41 2.77 55 2.77 38 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.575 0.077 0.159- 30 2.76 21 2.77 31 2.77 33 2.77 40 2.77 48 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 0.159- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.79 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 46 2.77 33 2.77 38 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.825 0.827 0.159- 28 2.76 17 2.76 30 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.79 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 18 2.77 36 2.77 38 2.77 45 2.77 43 2.78
19 2.78 64 2.79 62 2.80 60 2.83
42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.76 29 2.77 31 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 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 41 2.78 26 2.78 27 2.78 42 2.78
25 2.78 62 2.79 49 2.80 53 2.80
44 0.825 0.327 0.159- 42 2.76 48 2.77 29 2.77 41 2.77 36 2.77 35 2.77 46 2.77 18 2.77
24 2.78 58 2.79 59 2.80 60 2.81
45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 41 2.77
23 2.78 61 2.79 63 2.79 62 2.82
46 0.075 0.077 0.158- 32 2.75 48 2.76 23 2.77 24 2.77 35 2.77 44 2.77 45 2.77 39 2.77
47 2.79 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 40 2.77 63 2.77 54 2.78 26 2.78 28 2.78
46 2.79 48 2.79 32 2.80 53 2.80
48 0.825 0.077 0.158- 32 2.76 30 2.76 46 2.76 29 2.76 44 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 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.79 43 2.80
51 2.80
50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.80
51 0.159 0.406 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.78 34 2.79 49 2.80
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 60 2.77 56 2.77 50 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.159 0.657 0.239- 68 2.59 67 2.76 51 2.78 49 2.79 55 2.79 62 2.80 43 2.80 47 2.80
54 2.81 34 2.81 63 2.81
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 40 2.79 55 2.79 48 2.80
53 2.81
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 53 2.79 34 2.79 54 2.79
51 2.81
56 0.658 0.910 0.237- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 40 2.80
37 2.80
57 0.159 0.159 0.237- 51 2.74 63 2.76 59 2.77 61 2.77 50 2.78 58 2.78 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 2.78 44 2.79 35 2.81
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 42 2.81
44 2.81 41 2.83
61 0.409 0.909 0.237- 63 2.76 62 2.77 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 2.26 64 2.75 61 2.77 60 2.77 63 2.78 49 2.79 43 2.79 41 2.80
53 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.76 61 2.76 59 2.77 47 2.77 62 2.78 54 2.79 45 2.79 46 2.80
53 2.81
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81
36 2.81
65 0.625 0.336 0.318- 71 1.00 66 2.44 60 2.53
66 0.459 0.585 0.312- 69 1.02 62 2.26 65 2.44
67 0.240 0.534 0.324- 70 1.02 68 1.59 53 2.76
68 0.139 0.698 0.327- 70 0.98 67 1.59 53 2.59
69 0.456 0.598 0.347- 66 1.02
70 0.149 0.614 0.312- 68 0.98 67 1.02
71 0.624 0.340 0.352- 65 1.00
72 0.373 0.425 0.355-
73 0.478 0.459 0.373-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658098740 0.660934640 0.001742340
0.408113020 0.911127790 0.001721750
0.408222610 0.661016220 0.002000190
0.158128510 0.911066350 0.002007700
0.908030770 0.410910810 0.001732940
0.908056940 0.161164150 0.001719920
0.658289080 0.410968590 0.001798880
0.158004860 0.161087330 0.001598280
0.908127700 0.911087950 0.002025340
0.907977240 0.661048580 0.001889380
0.657997020 0.911029960 0.001884120
0.158188870 0.661006230 0.001909890
0.658195650 0.161056290 0.001782880
0.408250000 0.410989470 0.002033050
0.408113010 0.160953460 0.001901240
0.158166610 0.410849060 0.001899760
0.741512410 0.744131960 0.080864570
0.741503550 0.493995580 0.080895160
0.491179730 0.744485350 0.080857670
0.991728290 0.494197990 0.080741810
0.491484290 0.994082070 0.080961220
0.241709040 0.244157420 0.080868300
0.241608290 0.994176180 0.080717740
0.991681300 0.243885560 0.080758330
0.490822900 0.494517590 0.081193330
0.241268410 0.743708610 0.081411380
0.241418270 0.494305710 0.081225960
0.992070510 0.743790520 0.081226100
0.741514310 0.244092870 0.080893870
0.741509410 0.993903790 0.080910890
0.491259680 0.244186100 0.080979360
0.992106900 0.993065670 0.081210650
0.325566410 0.326740050 0.158683640
0.074927140 0.576597330 0.158634250
0.074515720 0.326641520 0.158150420
0.824915820 0.576254510 0.158261390
0.575299530 0.077144100 0.158539240
0.575107240 0.826439980 0.158500730
0.324859130 0.076861510 0.158435720
0.824790110 0.827190540 0.158529040
0.575139650 0.576287810 0.158663060
0.575340680 0.327187200 0.158641120
0.324339230 0.577176380 0.159532110
0.824751680 0.326759580 0.158748530
0.325128390 0.826857690 0.158630950
0.074710090 0.076718880 0.158380960
0.076242340 0.824632250 0.159992730
0.825211910 0.077010140 0.158403970
0.411133790 0.406663630 0.237710670
0.409206000 0.158443820 0.237548860
0.158863130 0.405580290 0.236413520
0.658703480 0.159147750 0.237928290
0.158544090 0.656568470 0.238901150
0.906929040 0.910939630 0.237420910
0.905817150 0.659575960 0.236659900
0.657962700 0.909691470 0.237497500
0.158750810 0.158763340 0.237497980
0.908222040 0.408850430 0.237586870
0.908554680 0.159393480 0.237645990
0.658989440 0.408823070 0.238620960
0.408733050 0.908949430 0.237499460
0.410115450 0.658833800 0.238051830
0.159096970 0.910085550 0.237639710
0.658465000 0.658982570 0.237623750
0.625184400 0.335654670 0.317899140
0.459448980 0.584525410 0.311673210
0.239806050 0.534256400 0.324496510
0.139191480 0.698453640 0.326845940
0.455896210 0.597965400 0.346504530
0.148903680 0.614446670 0.312497860
0.624063260 0.339972020 0.352352370
0.372626070 0.425009630 0.354542110
0.477774170 0.459263580 0.372630510
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)
0.65809874 0.66093464 0.00174234
0.40811302 0.91112779 0.00172175
0.40822261 0.66101622 0.00200019
0.15812851 0.91106635 0.00200770
0.90803077 0.41091081 0.00173294
0.90805694 0.16116415 0.00171992
0.65828908 0.41096859 0.00179888
0.15800486 0.16108733 0.00159828
0.90812770 0.91108795 0.00202534
0.90797724 0.66104858 0.00188938
0.65799702 0.91102996 0.00188412
0.15818887 0.66100623 0.00190989
0.65819565 0.16105629 0.00178288
0.40825000 0.41098947 0.00203305
0.40811301 0.16095346 0.00190124
0.15816661 0.41084906 0.00189976
0.74151241 0.74413196 0.08086457
0.74150355 0.49399558 0.08089516
0.49117973 0.74448535 0.08085767
0.99172829 0.49419799 0.08074181
0.49148429 0.99408207 0.08096122
0.24170904 0.24415742 0.08086830
0.24160829 0.99417618 0.08071774
0.99168130 0.24388556 0.08075833
0.49082290 0.49451759 0.08119333
0.24126841 0.74370861 0.08141138
0.24141827 0.49430571 0.08122596
0.99207051 0.74379052 0.08122610
0.74151431 0.24409287 0.08089387
0.74150941 0.99390379 0.08091089
0.49125968 0.24418610 0.08097936
0.99210690 0.99306567 0.08121065
0.32556641 0.32674005 0.15868364
0.07492714 0.57659733 0.15863425
0.07451572 0.32664152 0.15815042
0.82491582 0.57625451 0.15826139
0.57529953 0.07714410 0.15853924
0.57510724 0.82643998 0.15850073
0.32485913 0.07686151 0.15843572
0.82479011 0.82719054 0.15852904
0.57513965 0.57628781 0.15866306
0.57534068 0.32718720 0.15864112
0.32433923 0.57717638 0.15953211
0.82475168 0.32675958 0.15874853
0.32512839 0.82685769 0.15863095
0.07471009 0.07671888 0.15838096
0.07624234 0.82463225 0.15999273
0.82521191 0.07701014 0.15840397
0.41113379 0.40666363 0.23771067
0.40920600 0.15844382 0.23754886
0.15886313 0.40558029 0.23641352
0.65870348 0.15914775 0.23792829
0.15854409 0.65656847 0.23890115
0.90692904 0.91093963 0.23742091
0.90581715 0.65957596 0.23665990
0.65796270 0.90969147 0.23749750
0.15875081 0.15876334 0.23749798
0.90822204 0.40885043 0.23758687
0.90855468 0.15939348 0.23764599
0.65898944 0.40882307 0.23862096
0.40873305 0.90894943 0.23749946
0.41011545 0.65883380 0.23805183
0.15909697 0.91008555 0.23763971
0.65846500 0.65898257 0.23762375
0.62518440 0.33565467 0.31789914
0.45944898 0.58452541 0.31167321
0.23980605 0.53425640 0.32449651
0.13919148 0.69845364 0.32684594
0.45589621 0.59796540 0.34650453
0.14890368 0.61444667 0.31249786
0.62406326 0.33997202 0.35235237
0.37262607 0.42500963 0.35454211
0.47777417 0.45926358 0.37263051
position of ions in cartesian coordinates (Angst):
10.96013107 6.34598771 0.05061918
9.57549767 8.74822623 0.05002099
8.19023204 6.34677100 0.05811035
6.80360423 8.74763631 0.05832853
12.34510782 3.94537491 0.05034609
10.96094019 1.54742338 0.04996783
9.57656739 3.94592969 0.05226181
2.64476316 1.54668579 0.04643389
15.11888876 8.74784371 0.05884101
13.73114022 6.34708171 0.05489105
12.34539387 8.74728691 0.05473823
5.41807800 6.34667508 0.05548691
8.19015554 1.54638776 0.05179697
6.80452527 3.94613017 0.05906501
5.41694470 1.54540043 0.05523561
4.03109779 3.94478202 0.05519261
12.34613002 7.14480977 2.34931091
10.95941361 4.74311632 2.35019962
9.57267604 7.14820285 2.34911044
13.73475192 4.74505977 2.34574443
10.95967926 9.54471473 2.35211882
4.03327767 2.34428625 2.34941927
8.18985114 9.54561833 2.34504514
12.34663685 2.34167597 2.34622438
8.18303646 4.74812842 2.35886218
6.79762881 7.14074496 2.36519706
5.41673813 4.74609404 2.35981016
15.12214945 7.14153142 2.35981423
9.57421007 2.34366647 2.35016214
13.73069406 9.54300297 2.35065661
6.80017924 2.34456162 2.35264583
16.50439689 9.53495573 2.35936537
5.42078838 3.13720634 4.61014269
4.02704726 5.53621999 4.60870779
2.63686870 3.13626030 4.59465136
12.34019513 5.53292839 4.59787531
6.80593177 0.74070185 4.60594752
10.95748309 7.93509318 4.60482871
4.02775799 0.73798855 4.60294001
13.72985238 7.94229971 4.60565119
9.57113671 5.53324813 4.60954479
8.19248908 3.14149966 4.60890738
6.79546369 5.54177976 4.63479279
10.95531299 3.13739385 4.61202790
8.18830854 7.93910384 4.60861192
1.25359034 0.73661908 4.60134910
5.41659759 7.91773619 4.64817491
9.57594233 0.73941563 4.60201760
6.81251748 3.90459546 6.90606862
5.41515051 1.52130403 6.90136765
4.00961288 3.89419374 6.86838329
8.18520591 1.52806284 6.91239101
5.39741580 6.30406577 6.94065494
15.10477713 8.74641961 6.89765040
13.69902813 6.33294229 6.87554122
12.33759351 8.73443535 6.89987552
2.64015051 1.52437192 6.89988947
12.33580680 3.92559210 6.90247193
10.95664296 1.53042223 6.90418951
9.57243863 3.92532940 6.93251474
9.57029625 8.72731063 6.89993246
8.19911964 6.32581642 6.91598014
6.80890443 8.73821913 6.90400706
10.95337055 6.32724484 6.90354339
8.79204032 3.22280038 9.23573719
8.33415073 5.61234174 9.05485890
5.62032821 5.12968203 9.42740671
5.41504367 6.70622773 9.49566332
8.36926542 5.74138628 10.06679281
5.05703352 5.89963179 9.07881697
8.80354336 3.26425357 10.23668667
6.48728642 4.08074524 10.30030390
7.84293773 4.40963577 10.82581557
--------------------------------------------------------------------------------------------------------
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 4535 (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) : 0.4233909E+04 (-0.2539486E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.329174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750286
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407466.27799286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.49859882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00289629
eigenvalues EBANDS = 2477.09246310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.90928618 eV
energy without entropy = 4233.91218247 energy(sigma->0) = 4233.91025161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4338026E+04 (-0.3935720E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.329174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750286
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407466.27799286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.49859882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00293575
eigenvalues EBANDS = -1860.93316877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.11638514 eV
energy without entropy = -104.11344940 energy(sigma->0) = -104.11540656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3226207E+03 (-0.3020621E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.329174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750286
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407466.27799286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.49859882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01015740
eigenvalues EBANDS = -2183.56698449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.73710772 eV
energy without entropy = -426.74726512 energy(sigma->0) = -426.74049352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8490134E+01 (-0.8383977E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.329174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750286
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407466.27799286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.49859882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01369730
eigenvalues EBANDS = -2192.06065812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22724145 eV
energy without entropy = -435.24093875 energy(sigma->0) = -435.23180722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.2974349E+00 (-0.2963725E+00)
number of electron 674.0000010 magnetization 69.7896277
augmentation part 188.6859412 magnetization 54.5862247
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.329174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99514E+01 rms(broyden)= 0.99510E+01
rms(prec ) = 0.10018E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750286
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407466.27799286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.49859882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01397970
eigenvalues EBANDS = -2192.35837541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.52467634 eV
energy without entropy = -435.53865604 energy(sigma->0) = -435.52933624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) : 0.5633602E+02 (-0.1139554E+02)
number of electron 674.0000011 magnetization 66.4039254
augmentation part 198.5136773 magnetization 48.1327783
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.001181 electrons x Angstroem
Tr[quadrupol] -14242.286169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67491E+01 rms(broyden)= 0.67489E+01
rms(prec ) = 0.69284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0651
1.0651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64304954
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406738.26937261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.70129543
PAW double counting = 52087.84911426 -50379.14293876
entropy T*S EENTRO = 0.00054668
eigenvalues EBANDS = -2781.06003421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.18865282 eV
energy without entropy = -379.18919951 energy(sigma->0) = -379.18883505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9857
total energy-change (2. order) :-0.1129293E+03 (-0.1532490E+02)
number of electron 674.0000011 magnetization 63.2681658
augmentation part 194.6628517 magnetization 52.4415873
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.354893 electrons x Angstroem
Tr[quadrupol] -14268.072874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003685 eV
added-field ion interaction 8.099894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88682E+01 rms(broyden)= 0.88680E+01
rms(prec ) = 0.98535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8936
1.4270 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.74859284
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407574.56361194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.22970003
PAW double counting = 57311.92163047 -55649.79978287
entropy T*S EENTRO = -0.00880628
eigenvalues EBANDS = -2005.73534159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.11793249 eV
energy without entropy = -492.10912622 energy(sigma->0) = -492.11499707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9802
total energy-change (2. order) : 0.1106685E+03 (-0.5710057E+01)
number of electron 674.0000011 magnetization 61.1183177
augmentation part 201.5611813 magnetization 45.9631978
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.658456 electrons x Angstroem
Tr[quadrupol] -14252.262376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012684 eV
added-field ion interaction -5.205331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28526E+01 rms(broyden)= 0.28524E+01
rms(prec ) = 0.34040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9681
1.9359 0.6465 0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.43436784
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406940.42996279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.36472880
PAW double counting = 60527.05661610 -58899.85920509
entropy T*S EENTRO = 0.00020626
eigenvalues EBANDS = -2486.10587263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.44943466 eV
energy without entropy = -381.44964092 energy(sigma->0) = -381.44950342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10396
total energy-change (2. order) :-0.1495221E+03 (-0.4598109E+01)
number of electron 674.0000010 magnetization 59.3088319
augmentation part 196.6967929 magnetization 46.8510648
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 3.196968 electrons x Angstroem
Tr[quadrupol] -14256.978608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.299006 eV
added-field ion interaction 25.273184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91966E+01 rms(broyden)= 0.91964E+01
rms(prec ) = 0.12753E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8370
2.1632 0.7356 0.3171 0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.62656118
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407023.81544255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.49623996
PAW double counting = 61391.92045186 -59768.24139781
entropy T*S EENTRO = 0.00527154
eigenvalues EBANDS = -2579.05293880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -530.97156778 eV
energy without entropy = -530.97683932 energy(sigma->0) = -530.97332496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) : 0.1530397E+03 (-0.2626096E+01)
number of electron 674.0000011 magnetization 58.2524983
augmentation part 201.2790569 magnetization 41.9405231
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.646545 electrons x Angstroem
Tr[quadrupol] -14255.461611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012229 eV
added-field ion interaction -8.969267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26272E+01 rms(broyden)= 0.26267E+01
rms(prec ) = 0.28390E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
2.1442 0.7181 0.5194 0.2779 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.67088714
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407044.89331878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.55252833
PAW double counting = 62167.36787303 -60551.03402847
entropy T*S EENTRO = -0.00378605
eigenvalues EBANDS = -2366.68174649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.93190444 eV
energy without entropy = -377.92811839 energy(sigma->0) = -377.93064242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10012
total energy-change (2. order) : 0.2776925E+01 (-0.6342544E+00)
number of electron 674.0000011 magnetization 57.1059749
augmentation part 201.1361736 magnetization 40.1207254
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.179831 electrons x Angstroem
Tr[quadrupol] -14255.036975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000946 eV
added-field ion interaction -6.787118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13854E+01 rms(broyden)= 0.13852E+01
rms(prec ) = 0.15267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
2.0181 0.7757 0.7757 0.3360 0.2739 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.86431929
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407042.72903469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.21135819
PAW double counting = 62167.33359168 -60549.45243155
entropy T*S EENTRO = 0.00304057
eigenvalues EBANDS = -2367.47551014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.15497981 eV
energy without entropy = -375.15802039 energy(sigma->0) = -375.15599334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10294
total energy-change (2. order) :-0.5522020E+01 (-0.2946697E+00)
number of electron 674.0000011 magnetization 55.9498646
augmentation part 200.9477578 magnetization 40.0181622
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.220039 electrons x Angstroem
Tr[quadrupol] -14254.201357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001416 eV
added-field ion interaction -5.678582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14476E+01 rms(broyden)= 0.14475E+01
rms(prec ) = 0.15315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
2.0069 0.8387 0.8387 0.5094 0.2772 0.2772 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.97238495
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407029.81218446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.97291502
PAW double counting = 61902.20185730 -60280.06667027
entropy T*S EENTRO = -0.00828858
eigenvalues EBANDS = -2388.02670026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67699946 eV
energy without entropy = -380.66871088 energy(sigma->0) = -380.67423660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10244
total energy-change (2. order) :-0.1353245E+01 (-0.1052603E+00)
number of electron 674.0000011 magnetization 53.4243590
augmentation part 200.7521365 magnetization 37.3147205
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.285494 electrons x Angstroem
Tr[quadrupol] -14254.109138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002384 eV
added-field ion interaction -15.034015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12021E+01 rms(broyden)= 0.12020E+01
rms(prec ) = 0.12737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6977
2.1003 0.9797 0.7668 0.7668 0.3183 0.3183 0.1152 0.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.61598353
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407047.53211945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.79213918
PAW double counting = 61923.82718674 -60301.31586244
entropy T*S EENTRO = -0.00287967
eigenvalues EBANDS = -2361.50437958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.03024485 eV
energy without entropy = -382.02736518 energy(sigma->0) = -382.02928496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10075
total energy-change (2. order) :-0.1525840E+01 (-0.4244572E-01)
number of electron 674.0000011 magnetization 49.8287587
augmentation part 200.5758218 magnetization 33.8755579
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.183480 electrons x Angstroem
Tr[quadrupol] -14256.004902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000985 eV
added-field ion interaction -4.187653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81960E+00 rms(broyden)= 0.81959E+00
rms(prec ) = 0.83320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7426
2.1462 1.1241 1.1241 0.6689 0.6689 0.3114 0.3114 0.1152 0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.46374517
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407097.40133123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.24917307
PAW double counting = 62115.79026561 -60494.93985914
entropy T*S EENTRO = -0.01254026
eigenvalues EBANDS = -2320.79522497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55608491 eV
energy without entropy = -383.54354465 energy(sigma->0) = -383.55190482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11395
total energy-change (2. order) :-0.5391835E+01 (-0.1192146E+00)
number of electron 674.0000011 magnetization 46.3519496
augmentation part 200.3876036 magnetization 30.8640846
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.229692 electrons x Angstroem
Tr[quadrupol] -14257.054601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001543 eV
added-field ion interaction -12.780820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78513E+00 rms(broyden)= 0.78510E+00
rms(prec ) = 0.82652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7481
2.0966 1.5747 1.1815 0.6628 0.6628 0.1152 0.3629 0.3063 0.3063 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.87001929
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407147.47981435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.79044270
PAW double counting = 62075.86532981 -60454.78680857
entropy T*S EENTRO = -0.00732158
eigenvalues EBANDS = -2264.28945412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.94791998 eV
energy without entropy = -388.94059840 energy(sigma->0) = -388.94547945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11649
total energy-change (2. order) :-0.4452463E+01 (-0.1452449E+00)
number of electron 674.0000011 magnetization 41.4133666
augmentation part 200.1978767 magnetization 27.0286743
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.175880 electrons x Angstroem
Tr[quadrupol] -14258.506112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000905 eV
added-field ion interaction -2.964669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70481E+00 rms(broyden)= 0.70479E+00
rms(prec ) = 0.73980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8406
2.4250 2.4250 0.9888 0.7587 0.7587 0.6720 0.1152 0.2112 0.3067 0.3067
0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68680928
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407181.50140861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.29323517
PAW double counting = 61954.02632624 -60332.20889374
entropy T*S EENTRO = -0.00779636
eigenvalues EBANDS = -2242.77834135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.40038252 eV
energy without entropy = -393.39258616 energy(sigma->0) = -393.39778373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12348
total energy-change (2. order) :-0.6403875E+01 (-0.2699742E+00)
number of electron 674.0000011 magnetization 36.4092738
augmentation part 200.0952711 magnetization 23.6064073
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.138630 electrons x Angstroem
Tr[quadrupol] -14259.104488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000562 eV
added-field ion interaction -6.059359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69071E+00 rms(broyden)= 0.69069E+00
rms(prec ) = 0.72687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8979
3.2195 2.6657 0.9284 0.9284 0.7369 0.7369 0.1152 0.3333 0.3223 0.3223
0.2122 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.59246218
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407198.22142213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.33775696
PAW double counting = 61699.65598671 -60076.15649143
entropy T*S EENTRO = -0.01197335
eigenvalues EBANDS = -2227.09026324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.80425746 eV
energy without entropy = -399.79228411 energy(sigma->0) = -399.80026634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12235
total energy-change (2. order) :-0.4868651E+01 (-0.2423005E+00)
number of electron 674.0000011 magnetization 33.4012225
augmentation part 200.0902033 magnetization 22.4713604
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.097953 electrons x Angstroem
Tr[quadrupol] -14259.611243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -5.158166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68509E+00 rms(broyden)= 0.68507E+00
rms(prec ) = 0.73436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
4.1240 2.4507 1.0317 1.0317 0.6879 0.6879 0.4552 0.1152 0.3240 0.3240
0.2825 0.2091 0.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.49393640
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407201.30646446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.23880330
PAW double counting = 61518.72133159 -59894.09426197
entropy T*S EENTRO = -0.01334878
eigenvalues EBANDS = -2227.80259133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.67290841 eV
energy without entropy = -404.65955963 energy(sigma->0) = -404.66845882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11266
total energy-change (2. order) :-0.2787459E+01 (-0.8913314E-01)
number of electron 674.0000011 magnetization 30.4290402
augmentation part 200.0609401 magnetization 20.5607661
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.091483 electrons x Angstroem
Tr[quadrupol] -14259.825796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction -5.090413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60961E+00 rms(broyden)= 0.60960E+00
rms(prec ) = 0.65277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9341
4.7646 2.3535 1.1019 1.1019 0.6775 0.6775 0.5458 0.4434 0.1152 0.3036
0.3036 0.2739 0.2078 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.56172519
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407199.24034248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.16710973
PAW double counting = 61499.31785659 -59874.70126982
entropy T*S EENTRO = -0.00965224
eigenvalues EBANDS = -2230.64548158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.46036777 eV
energy without entropy = -407.45071553 energy(sigma->0) = -407.45715036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11401
total energy-change (2. order) :-0.2310442E+01 (-0.7204486E-01)
number of electron 674.0000011 magnetization 24.1052577
augmentation part 200.0274797 magnetization 15.1264617
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.092461 electrons x Angstroem
Tr[quadrupol] -14259.905727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000250 eV
added-field ion interaction -5.144841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50088E+00 rms(broyden)= 0.50088E+00
rms(prec ) = 0.52993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
7.6269 2.1465 1.3995 1.3995 0.8174 0.8174 0.7335 0.5606 0.1152 0.3390
0.3078 0.3078 0.2556 0.2118 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.50729226
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407192.81533465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.24973016
PAW double counting = 61529.21732468 -59905.05364042
entropy T*S EENTRO = -0.00881866
eigenvalues EBANDS = -2236.95704965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.77080944 eV
energy without entropy = -409.76199079 energy(sigma->0) = -409.76786989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12916
total energy-change (2. order) :-0.3046647E+01 (-0.1924454E+00)
number of electron 674.0000011 magnetization 20.9154906
augmentation part 200.0644346 magnetization 14.5993401
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.082123 electrons x Angstroem
Tr[quadrupol] -14259.536705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction -4.079532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51443E+00 rms(broyden)= 0.51442E+00
rms(prec ) = 0.52923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
8.7884 2.1156 1.5097 1.5097 0.8520 0.8520 0.7053 0.5791 0.1152 0.3480
0.3091 0.3091 0.2525 0.2525 0.2111 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.57265408
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407159.10461429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55944770
PAW double counting = 61560.03074188 -59936.81410356
entropy T*S EENTRO = -0.03073919
eigenvalues EBANDS = -2271.12052959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81745614 eV
energy without entropy = -412.78671695 energy(sigma->0) = -412.80720975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.1194297E+01 (-0.3049471E-01)
number of electron 674.0000011 magnetization 20.1020016
augmentation part 200.0721570 magnetization 15.4003131
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.073551 electrons x Angstroem
Tr[quadrupol] -14259.240172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction -3.653729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52600E+00 rms(broyden)= 0.52599E+00
rms(prec ) = 0.54222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
8.7889 2.1156 1.5097 1.5097 0.8520 0.8520 0.7053 0.5791 0.1152 0.3480
0.3091 0.3091 0.2525 0.2525 0.2111 0.1932 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99849562
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407138.12340808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28879020
PAW double counting = 61550.46872710 -59927.53896669
entropy T*S EENTRO = -0.02763887
eigenvalues EBANDS = -2292.16743956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01175343 eV
energy without entropy = -413.98411457 energy(sigma->0) = -414.00254048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10372
total energy-change (2. order) :-0.5843657E+00 (-0.4469439E-02)
number of electron 674.0000011 magnetization 20.0613993
augmentation part 200.0809081 magnetization 15.7732707
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.057374 electrons x Angstroem
Tr[quadrupol] -14259.217012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -2.336559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53238E+00 rms(broyden)= 0.53238E+00
rms(prec ) = 0.55298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
8.6702 2.0918 1.5153 1.5153 0.8476 0.8476 0.7050 0.5791 0.3353 0.1152
0.3531 0.3128 0.3128 0.2617 0.2617 0.2111 0.1934 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31572786
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407133.39082934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69260814
PAW double counting = 61538.66011868 -59915.70935739
entropy T*S EENTRO = -0.02414615
eigenvalues EBANDS = -2298.22992780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59611915 eV
energy without entropy = -414.57197300 energy(sigma->0) = -414.58807043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.6621871E-01 (-0.1004163E-02)
number of electron 674.0000011 magnetization 19.3842006
augmentation part 200.0816915 magnetization 15.1207391
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.054122 electrons x Angstroem
Tr[quadrupol] -14259.230118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -2.042647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53265E+00 rms(broyden)= 0.53265E+00
rms(prec ) = 0.55388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
8.8848 2.0964 1.5270 1.5270 0.8486 0.8486 0.7123 0.5798 0.2582 0.2582
0.3539 0.3138 0.3138 0.1152 0.2741 0.2582 0.2114 0.1938 0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.60965059
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407133.21635717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62685354
PAW double counting = 61537.76520631 -59914.81080105
entropy T*S EENTRO = -0.02392717
eigenvalues EBANDS = -2298.70264975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66233786 eV
energy without entropy = -414.63841069 energy(sigma->0) = -414.65436214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10589
total energy-change (2. order) :-0.1093288E+00 (-0.1047871E-02)
number of electron 674.0000011 magnetization 21.3301840
augmentation part 200.0804416 magnetization 17.4228447
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.056109 electrons x Angstroem
Tr[quadrupol] -14259.138017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -1.950227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53939E+00 rms(broyden)= 0.53939E+00
rms(prec ) = 0.55199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0654
8.5182 1.6028 2.0629 1.5377 1.5377 0.8451 0.8451 0.7322 0.5712 0.4327
0.4327 0.1152 0.3485 0.3158 0.3158 0.2863 0.2566 0.2116 0.1939 0.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70206458
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407129.21701964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48380546
PAW double counting = 61522.59538443 -59899.53923346
entropy T*S EENTRO = -0.02080237
eigenvalues EBANDS = -2302.86555247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77166663 eV
energy without entropy = -414.75086426 energy(sigma->0) = -414.76473251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12602
total energy-change (2. order) : 0.2964723E+00 (-0.4641482E-02)
number of electron 674.0000011 magnetization 24.2548542
augmentation part 200.1035402 magnetization 19.1561770
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.056730 electrons x Angstroem
Tr[quadrupol] -14259.335409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -2.141097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50543E+00 rms(broyden)= 0.50543E+00
rms(prec ) = 0.52735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
8.1870 2.9915 1.9839 1.5962 1.5962 0.8528 0.8528 0.7178 0.5121 0.5121
0.5629 0.1152 0.3512 0.3242 0.3242 0.3008 0.3008 0.2552 0.2116 0.1940
0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.51119211
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407138.29607447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89424490
PAW double counting = 61565.93515236 -59943.12696488
entropy T*S EENTRO = -0.02981422
eigenvalues EBANDS = -2293.45261702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47519437 eV
energy without entropy = -414.44538015 energy(sigma->0) = -414.46525630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14508
total energy-change (2. order) : 0.6858424E+00 (-0.1136291E-01)
number of electron 674.0000011 magnetization 28.3644612
augmentation part 200.1424547 magnetization 21.4437439
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.070433 electrons x Angstroem
Tr[quadrupol] -14259.555817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -2.868390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45777E+00 rms(broyden)= 0.45777E+00
rms(prec ) = 0.48992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
7.9624 5.0044 1.9167 1.9167 1.5532 0.8870 0.8870 0.5868 0.5868 0.6413
0.4549 0.4549 0.4609 0.1152 0.3401 0.3078 0.3078 0.2116 0.2539 0.2429
0.1939 0.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.78384794
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407149.84739311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73511219
PAW double counting = 61634.93076444 -60012.51642236
entropy T*S EENTRO = -0.02584557
eigenvalues EBANDS = -2280.93910237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78935200 eV
energy without entropy = -413.76350643 energy(sigma->0) = -413.78073681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15412
total energy-change (2. order) : 0.9901207E+00 (-0.1630673E-01)
number of electron 674.0000011 magnetization 31.8011828
augmentation part 200.1732772 magnetization 22.8907323
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.102911 electrons x Angstroem
Tr[quadrupol] -14259.730284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000310 eV
added-field ion interaction -4.498141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52720E+00 rms(broyden)= 0.52719E+00
rms(prec ) = 0.57302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1612
7.6826 6.1747 1.9980 1.9980 1.4808 0.8957 0.8957 0.6072 0.6072 0.6168
0.5215 0.4583 0.4583 0.1152 0.3373 0.3068 0.3068 0.2587 0.2587 0.2115
0.1937 0.1791 0.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.15393268
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407160.76685677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.01331452
PAW double counting = 61754.03237897 -60132.36830054
entropy T*S EENTRO = -0.01170148
eigenvalues EBANDS = -2267.94168554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.79923133 eV
energy without entropy = -412.78752984 energy(sigma->0) = -412.79533083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14616
total energy-change (2. order) : 0.1154766E+01 (-0.9975429E-02)
number of electron 674.0000011 magnetization 28.6641875
augmentation part 200.1938530 magnetization 18.8113661
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.121481 electrons x Angstroem
Tr[quadrupol] -14259.905209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -5.309788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64628E+00 rms(broyden)= 0.64628E+00
rms(prec ) = 0.69957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
8.4256 4.4894 1.9665 1.9665 1.5412 0.8991 0.8991 0.4578 0.6365 0.5752
0.5752 0.5510 0.5510 0.4014 0.1152 0.3367 0.3084 0.3084 0.2685 0.2580
0.2116 0.1934 0.1934 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34216356
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407169.41542768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41033919
PAW double counting = 61838.79810202 -60217.68026061
entropy T*S EENTRO = -0.00689504
eigenvalues EBANDS = -2258.18217350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64446523 eV
energy without entropy = -411.63757019 energy(sigma->0) = -411.64216688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12918
total energy-change (2. order) :-0.6457110E+00 (-0.7835060E-02)
number of electron 674.0000011 magnetization 22.3663303
augmentation part 200.1686756 magnetization 13.3064142
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.111433 electrons x Angstroem
Tr[quadrupol] -14259.604488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction -5.203084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52905E+00 rms(broyden)= 0.52905E+00
rms(prec ) = 0.57423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
10.3233 2.1640 2.1640 2.0277 2.0277 1.5355 0.9347 0.9347 0.6687 0.6687
0.6218 0.5453 0.5453 0.4664 0.1152 0.3494 0.3200 0.3200 0.2954 0.2680
0.2550 0.2116 0.1940 0.1890 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.44893642
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407157.53297953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55065510
PAW double counting = 61795.75345278 -60174.39453334
entropy T*S EENTRO = -0.01088601
eigenvalues EBANDS = -2270.19450845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29017620 eV
energy without entropy = -412.27929019 energy(sigma->0) = -412.28654753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15764
total energy-change (2. order) :-0.1341078E+01 (-0.3349866E-01)
number of electron 674.0000011 magnetization 14.9976732
augmentation part 200.1422198 magnetization 8.5267690
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.063542 electrons x Angstroem
Tr[quadrupol] -14258.807320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -2.587750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50011E+00 rms(broyden)= 0.50009E+00
rms(prec ) = 0.55121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
13.9512 2.4082 2.4082 2.0931 2.0931 1.5694 1.0410 1.0410 0.7545 0.7545
0.5755 0.5755 0.5198 0.5198 0.1152 0.3579 0.3369 0.3369 0.3047 0.3047
0.2538 0.2538 0.2116 0.1939 0.1882 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06451503
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407117.59562400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78886595
PAW double counting = 61744.44121333 -60123.06958609
entropy T*S EENTRO = -0.02668887
eigenvalues EBANDS = -2312.32363649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63125430 eV
energy without entropy = -413.60456543 energy(sigma->0) = -413.62235801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15869
total energy-change (2. order) :-0.1164580E+01 (-0.2877013E-01)
number of electron 674.0000011 magnetization 9.0444944
augmentation part 200.1602092 magnetization 6.0739064
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.019850 electrons x Angstroem
Tr[quadrupol] -14257.391833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.630718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56283E+00 rms(broyden)= 0.56281E+00
rms(prec ) = 0.60682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
16.4675 2.4168 2.4168 2.0090 2.0090 1.6766 1.1018 1.1018 0.7712 0.7712
0.5193 0.5193 0.5746 0.5746 0.1152 0.3608 0.3608 0.3530 0.3065 0.3065
0.2542 0.2542 0.2116 0.2375 0.1939 0.1876 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02165399
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407058.07405429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11512379
PAW double counting = 61682.48459001 -60061.19758979
entropy T*S EENTRO = -0.00577545
eigenvalues EBANDS = -2373.22946943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79583434 eV
energy without entropy = -414.79005889 energy(sigma->0) = -414.79390919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14698
total energy-change (2. order) :-0.8876746E+00 (-0.1176244E-01)
number of electron 674.0000011 magnetization 6.0583701
augmentation part 200.1919547 magnetization 4.5072729
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.007327 electrons x Angstroem
Tr[quadrupol] -14256.328022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.210953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38645E+00 rms(broyden)= 0.38644E+00
rms(prec ) = 0.42268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
17.3599 2.3921 2.3921 1.9383 1.9383 1.7087 1.1428 1.1428 0.7674 0.7674
0.5772 0.5772 0.5267 0.5267 0.3615 0.3615 0.3547 0.1152 0.3049 0.3049
0.2116 0.2510 0.2510 0.2444 0.1940 0.1873 0.1443 0.1389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86333480
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -407016.97621432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91776239
PAW double counting = 61611.97400510 -59990.50404411
entropy T*S EENTRO = 0.01534718
eigenvalues EBANDS = -2415.06338684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68350895 eV
energy without entropy = -415.69885613 energy(sigma->0) = -415.68862468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12352
total energy-change (2. order) :-0.4194513E+00 (-0.3026059E-02)
number of electron 674.0000011 magnetization 6.0310652
augmentation part 200.2114586 magnetization 4.8926570
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.019048 electrons x Angstroem
Tr[quadrupol] -14255.866139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.377915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27445E+00 rms(broyden)= 0.27445E+00
rms(prec ) = 0.30536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
17.3398 2.3930 2.3930 1.9368 1.9368 1.6966 1.1459 1.1459 0.7646 0.7646
0.5786 0.5786 0.5267 0.5267 0.3564 0.3564 0.3552 0.3045 0.3045 0.1152
0.2521 0.2521 0.2116 0.2268 0.1940 0.1872 0.1442 0.1163 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03028751
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406999.01343900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36946897
PAW double counting = 61571.74550129 -59950.09329352
entropy T*S EENTRO = 0.01157514
eigenvalues EBANDS = -2433.24274748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10296024 eV
energy without entropy = -416.11453538 energy(sigma->0) = -416.10681862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10509
total energy-change (2. order) :-0.4958735E-01 (-0.1455746E-03)
number of electron 674.0000011 magnetization 6.5169047
augmentation part 200.2098820 magnetization 5.3851879
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.018146 electrons x Angstroem
Tr[quadrupol] -14255.870159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.305880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27150E+00 rms(broyden)= 0.27150E+00
rms(prec ) = 0.30201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
17.4916 2.4603 2.4603 2.1239 2.1239 1.5362 1.0979 1.0979 0.7382 0.7382
0.7582 0.7582 0.5414 0.5414 0.5845 0.5845 0.3889 0.3889 0.1152 0.3170
0.3170 0.3225 0.2904 0.2549 0.2524 0.2116 0.1939 0.1878 0.1442 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95825353
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406998.92498321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31992680
PAW double counting = 61571.49133851 -59949.83308651
entropy T*S EENTRO = 0.01140323
eigenvalues EBANDS = -2433.26508677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15254759 eV
energy without entropy = -416.16395082 energy(sigma->0) = -416.15634867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12955
total energy-change (2. order) :-0.2404076E+00 (-0.1216864E-02)
number of electron 674.0000011 magnetization 5.0545659
augmentation part 200.2072435 magnetization 3.8889976
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.005515 electrons x Angstroem
Tr[quadrupol] -14255.693990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.060057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26172E+00 rms(broyden)= 0.26172E+00
rms(prec ) = 0.30347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
19.2818 2.4078 2.4078 2.2751 2.2751 1.4362 1.1103 1.1103 1.0102 1.0102
0.7937 0.7937 0.5475 0.5475 0.5640 0.5291 0.5291 0.4084 0.1152 0.3459
0.3215 0.3215 0.2962 0.2962 0.2537 0.2515 0.2116 0.1939 0.1878 0.1442
0.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71243960
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406994.04523609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05498571
PAW double counting = 61606.13735868 -59984.75410391
entropy T*S EENTRO = 0.01115704
eigenvalues EBANDS = -2437.59924303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39295515 eV
energy without entropy = -416.40411219 energy(sigma->0) = -416.39667417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14659
total energy-change (2. order) :-0.3099324E+00 (-0.3191322E-02)
number of electron 674.0000011 magnetization 2.8185701
augmentation part 200.2292860 magnetization 1.9560774
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.009283 electrons x Angstroem
Tr[quadrupol] -14255.020791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.461131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18985E+00 rms(broyden)= 0.18984E+00
rms(prec ) = 0.22389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
20.6485 2.2731 2.2731 2.3765 2.3765 1.4114 1.4114 1.4358 0.9462 0.9462
0.7680 0.7680 0.5595 0.5595 0.5697 0.5697 0.5179 0.4951 0.1152 0.3578
0.3250 0.3250 0.3063 0.3063 0.2718 0.2549 0.2501 0.2116 0.1939 0.1878
0.1442 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11351171
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406970.97493364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59279529
PAW double counting = 61625.13206258 -60004.00154650
entropy T*S EENTRO = 0.00702995
eigenvalues EBANDS = -2460.66149376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70288753 eV
energy without entropy = -416.70991748 energy(sigma->0) = -416.70523085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14680
total energy-change (2. order) :-0.2958634E+00 (-0.2982108E-02)
number of electron 674.0000011 magnetization 1.5606019
augmentation part 200.2394670 magnetization 1.1785629
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.007374 electrons x Angstroem
Tr[quadrupol] -14254.209562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.476346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10511E+00 rms(broyden)= 0.10510E+00
rms(prec ) = 0.11292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
21.6028 2.5909 2.5909 2.1921 2.1921 1.5052 1.5052 1.3741 0.9570 0.9570
0.7464 0.7464 0.6386 0.6386 0.5580 0.5580 0.5062 0.5062 0.4037 0.1152
0.3513 0.3242 0.3242 0.3037 0.3037 0.2116 0.2544 0.2537 0.2433 0.1939
0.1878 0.1442 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12872749
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406945.55947477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15834565
PAW double counting = 61618.34224246 -59997.19840648
entropy T*S EENTRO = 0.00169037
eigenvalues EBANDS = -2485.96156245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99875088 eV
energy without entropy = -417.00044125 energy(sigma->0) = -416.99931434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12918
total energy-change (2. order) :-0.1597342E+00 (-0.1045771E-02)
number of electron 674.0000011 magnetization 1.0890880
augmentation part 200.2420713 magnetization 1.0194828
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.006228 electrons x Angstroem
Tr[quadrupol] -14253.699283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.439483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99647E-01 rms(broyden)= 0.99645E-01
rms(prec ) = 0.10504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
21.8585 2.6440 2.6440 2.1766 2.1766 1.5371 1.5371 1.3369 0.9361 0.9361
0.7562 0.7562 0.6558 0.6558 0.5524 0.5524 0.4890 0.4890 0.4336 0.1152
0.3540 0.3244 0.3244 0.3091 0.3091 0.2623 0.2508 0.2508 0.2116 0.2238
0.1939 0.1878 0.1442 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09186488
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406931.22635295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92814866
PAW double counting = 61626.53250080 -60005.46562812
entropy T*S EENTRO = 0.00035026
eigenvalues EBANDS = -2500.10905544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15848506 eV
energy without entropy = -417.15883532 energy(sigma->0) = -417.15860181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.7127405E-01 (-0.2532576E-03)
number of electron 674.0000011 magnetization 0.3166315
augmentation part 200.2417993 magnetization 0.3667806
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.007583 electrons x Angstroem
Tr[quadrupol] -14253.511997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.557714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84528E-01 rms(broyden)= 0.84527E-01
rms(prec ) = 0.87372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
22.3744 2.6854 2.6854 2.1504 2.1504 1.6003 1.6003 1.2874 0.8551 0.8551
0.8274 0.8274 0.7259 0.6741 0.6215 0.6215 0.5781 0.5781 0.5307 0.4106
0.1152 0.3603 0.3237 0.3237 0.3034 0.3034 0.2567 0.2554 0.2504 0.2116
0.1442 0.1939 0.1878 0.1603 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.21009581
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406925.70861428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82893802
PAW double counting = 61633.19764981 -60012.17771429
entropy T*S EENTRO = -0.00047169
eigenvalues EBANDS = -2505.66932933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22975910 eV
energy without entropy = -417.22928742 energy(sigma->0) = -417.22960187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11107
total energy-change (2. order) :-0.7819892E-01 (-0.3838982E-03)
number of electron 674.0000011 magnetization -0.3430680
augmentation part 200.2420779 magnetization -0.1079147
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.001362 electrons x Angstroem
Tr[quadrupol] -14253.220495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.096099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81025E-01 rms(broyden)= 0.81024E-01
rms(prec ) = 0.84362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
23.0776 2.7508 2.7508 2.1427 2.1427 1.6683 1.6683 1.2396 1.1087 1.1087
1.0811 0.7701 0.7701 0.7405 0.7405 0.5631 0.5631 0.5858 0.5060 0.5060
0.1152 0.3783 0.3248 0.3248 0.3220 0.3033 0.3033 0.2116 0.2542 0.2521
0.2484 0.1939 0.1878 0.1442 0.1604 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55628432
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406917.35456864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72079377
PAW double counting = 61634.78080283 -60013.74205936
entropy T*S EENTRO = 0.00029006
eigenvalues EBANDS = -2513.35918784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30795803 eV
energy without entropy = -417.30824809 energy(sigma->0) = -417.30805471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11572
total energy-change (2. order) :-0.6958440E-01 (-0.4884156E-03)
number of electron 674.0000011 magnetization -0.4591079
augmentation part 200.2330671 magnetization -0.0786827
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.016652 electrons x Angstroem
Tr[quadrupol] -14252.871148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.125311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69358E-01 rms(broyden)= 0.69357E-01
rms(prec ) = 0.73265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
23.4866 2.9048 2.9048 2.1475 2.1475 2.1207 1.4543 1.1785 1.1785 1.1354
1.1354 0.7844 0.7844 0.7816 0.7816 0.5621 0.5621 0.5710 0.5421 0.5421
0.1152 0.3989 0.3527 0.3256 0.3256 0.3086 0.3086 0.2846 0.2116 0.2546
0.2497 0.2497 0.1939 0.1878 0.1442 0.1603 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52706418
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406908.68544077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64734799
PAW double counting = 61629.59141984 -60008.39403942
entropy T*S EENTRO = 0.00114776
eigenvalues EBANDS = -2521.15472886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37754243 eV
energy without entropy = -417.37869019 energy(sigma->0) = -417.37792502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11361
total energy-change (2. order) :-0.2350531E-01 (-0.3583925E-03)
number of electron 674.0000011 magnetization -0.3441528
augmentation part 200.2184166 magnetization 0.0409440
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.035629 electrons x Angstroem
Tr[quadrupol] -14252.655449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.301436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66342E-01 rms(broyden)= 0.66341E-01
rms(prec ) = 0.75741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
23.7942 3.5847 2.1517 2.1517 2.3438 2.3438 1.5872 1.2402 1.2402 1.1159
1.1159 0.7827 0.7827 0.7900 0.7900 0.5648 0.5648 0.5906 0.5906 0.6001
0.4264 0.4264 0.1152 0.3361 0.3244 0.3244 0.3028 0.3028 0.2116 0.2712
0.2530 0.2530 0.2448 0.1939 0.1878 0.1442 0.1604 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35090986
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406904.67153896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64025080
PAW double counting = 61629.37803849 -60008.06743930
entropy T*S EENTRO = 0.00132249
eigenvalues EBANDS = -2524.12227797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40104774 eV
energy without entropy = -417.40237023 energy(sigma->0) = -417.40148857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11477
total energy-change (2. order) : 0.1029319E-01 (-0.3743199E-03)
number of electron 674.0000011 magnetization -0.4888852
augmentation part 200.2098387 magnetization -0.1681342
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.050594 electrons x Angstroem
Tr[quadrupol] -14252.481637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -3.117105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59082E-01 rms(broyden)= 0.59082E-01
rms(prec ) = 0.66533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
24.0124 4.2013 2.1534 2.1534 2.1772 2.1772 1.8676 1.4344 1.4344 1.0226
1.0226 0.8102 0.8102 0.8616 0.8616 0.5631 0.5631 0.6069 0.6069 0.5552
0.5552 0.1152 0.4134 0.3709 0.3234 0.3234 0.3364 0.3018 0.3018 0.2116
0.2590 0.2542 0.2488 0.2461 0.1939 0.1878 0.1442 0.1603 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53520286
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406901.15279686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66148506
PAW double counting = 61634.36006413 -60013.03899763
entropy T*S EENTRO = 0.00062181
eigenvalues EBANDS = -2526.84602076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39075454 eV
energy without entropy = -417.39137636 energy(sigma->0) = -417.39096181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11476
total energy-change (2. order) :-0.5766673E-01 (-0.3825039E-03)
number of electron 674.0000011 magnetization -0.4335807
augmentation part 200.2146520 magnetization -0.1422713
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.063024 electrons x Angstroem
Tr[quadrupol] -14252.321905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -3.506860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52057E-01 rms(broyden)= 0.52057E-01
rms(prec ) = 0.57194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
24.0638 4.7697 2.1507 2.1507 2.3614 2.3614 1.6691 1.6138 1.6138 1.0201
1.0201 0.9147 0.9147 0.8074 0.8074 0.5638 0.5638 0.6418 0.6182 0.6182
0.5142 0.5142 0.4116 0.1152 0.3552 0.3245 0.3245 0.3075 0.3061 0.3061
0.2116 0.2572 0.2533 0.2507 0.2441 0.1939 0.1878 0.1442 0.1603 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14540671
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406895.72856249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59603892
PAW double counting = 61634.00916164 -60012.71568001
entropy T*S EENTRO = 0.00055832
eigenvalues EBANDS = -2531.84503119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44842127 eV
energy without entropy = -417.44897959 energy(sigma->0) = -417.44860738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11770
total energy-change (2. order) :-0.9079456E-01 (-0.4418429E-03)
number of electron 674.0000011 magnetization -0.3303272
augmentation part 200.2175180 magnetization -0.1032324
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.073209 electrons x Angstroem
Tr[quadrupol] -14252.204788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction -3.855146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38905E-01 rms(broyden)= 0.38904E-01
rms(prec ) = 0.40683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
24.0092 5.5526 2.5987 2.5987 2.1480 2.1480 1.7157 1.7157 1.4367 1.0727
1.0727 0.9804 0.9804 0.7960 0.7960 0.6513 0.6513 0.5635 0.5635 0.6179
0.5780 0.5780 0.4420 0.1152 0.3790 0.3420 0.3239 0.3239 0.3037 0.3037
0.2943 0.2116 0.2545 0.2545 0.2497 0.2433 0.1939 0.1878 0.1442 0.1603
0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79708040
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406892.36128024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51732238
PAW double counting = 61630.96706580 -60009.66292734
entropy T*S EENTRO = 0.00023411
eigenvalues EBANDS = -2534.88639778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53921583 eV
energy without entropy = -417.53944994 energy(sigma->0) = -417.53929387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11602
total energy-change (2. order) :-0.1004915E+00 (-0.3345523E-03)
number of electron 674.0000011 magnetization -0.3066755
augmentation part 200.2158494 magnetization -0.1423877
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.088807 electrons x Angstroem
Tr[quadrupol] -14252.153421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000231 eV
added-field ion interaction -4.146599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33670E-01 rms(broyden)= 0.33669E-01
rms(prec ) = 0.38504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
24.1792 7.3021 2.6700 2.6700 2.1464 2.1464 1.7815 1.7815 1.4846 1.1746
1.1746 1.0116 1.0116 0.8006 0.8006 0.6714 0.6714 0.5634 0.5634 0.6617
0.5959 0.5402 0.5402 0.4131 0.1152 0.3640 0.3240 0.3240 0.3303 0.3021
0.3021 0.2753 0.2116 0.2551 0.2526 0.2476 0.2431 0.1939 0.1442 0.1878
0.1603 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.50555389
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406890.95511554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43639093
PAW double counting = 61627.72028316 -60006.38692010
entropy T*S EENTRO = 0.00025325
eigenvalues EBANDS = -2536.04983980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63970737 eV
energy without entropy = -417.63996062 energy(sigma->0) = -417.63979179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11644
total energy-change (2. order) :-0.1138345E+00 (-0.3023022E-03)
number of electron 674.0000011 magnetization -0.3644259
augmentation part 200.2172510 magnetization -0.2358261
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.098706 electrons x Angstroem
Tr[quadrupol] -14252.087809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction -4.314336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26782E-01 rms(broyden)= 0.26782E-01
rms(prec ) = 0.30366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
24.3778 9.1371 2.8373 2.8373 2.1457 2.1457 2.2382 1.4348 1.4348 1.2704
1.2704 1.0388 1.0388 0.7940 0.7940 0.7320 0.7320 0.5628 0.5628 0.6041
0.6041 0.5749 0.5749 0.4181 0.1152 0.3927 0.3489 0.3238 0.3238 0.3075
0.3052 0.3052 0.2116 0.2660 0.2550 0.2499 0.2499 0.2419 0.1442 0.1939
0.1878 0.1603 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.33776180
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406889.08318399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32457106
PAW double counting = 61630.96592316 -60009.67972740
entropy T*S EENTRO = 0.00008292
eigenvalues EBANDS = -2537.70865626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75354187 eV
energy without entropy = -417.75362479 energy(sigma->0) = -417.75356951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11611
total energy-change (2. order) :-0.9646567E-01 (-0.2383957E-03)
number of electron 674.0000011 magnetization -0.3056317
augmentation part 200.2212799 magnetization -0.1896733
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.106584 electrons x Angstroem
Tr[quadrupol] -14252.046875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction -4.022646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21602E-01 rms(broyden)= 0.21602E-01
rms(prec ) = 0.22771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
24.3366 9.9631 2.9188 2.9188 2.3063 2.1456 2.1456 1.4184 1.4184 1.2986
1.2986 1.0810 1.0810 0.7963 0.7963 0.8036 0.8036 0.5631 0.5631 0.5932
0.5932 0.6104 0.5234 0.5234 0.4495 0.1152 0.3686 0.3386 0.3243 0.3243
0.3076 0.3019 0.3019 0.2116 0.2618 0.2550 0.2509 0.2470 0.2424 0.1939
0.1878 0.1442 0.1603 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62940454
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406886.94463359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22183886
PAW double counting = 61634.49437304 -60013.26741586
entropy T*S EENTRO = -0.00002136
eigenvalues EBANDS = -2540.07324000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85000754 eV
energy without entropy = -417.84998617 energy(sigma->0) = -417.85000042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10656
total energy-change (2. order) :-0.1418813E-01 (-0.3329135E-04)
number of electron 674.0000011 magnetization -0.2291032
augmentation part 200.2210607 magnetization -0.1347494
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.109718 electrons x Angstroem
Tr[quadrupol] -14252.066663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000352 eV
added-field ion interaction -3.813585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16780E-01 rms(broyden)= 0.16780E-01
rms(prec ) = 0.17345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
24.1403 9.8165 2.2453 2.2453 2.6706 2.1664 2.1664 1.2490 1.2490 1.1588
1.1588 0.8911 0.8911 0.7211 0.5441 0.5441 0.5923 0.5923 0.5569 0.4510
0.4510 0.1357 0.3942 0.2480 0.2480 0.3630 0.3536 0.1610 0.1640 0.1876
0.1940 0.3068 0.3068 0.2965 0.2109 0.2371 0.2603 0.2533 0.2499 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83844582
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406887.24373319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21217414
PAW double counting = 61633.50191587 -60012.26630784
entropy T*S EENTRO = -0.00003077
eigenvalues EBANDS = -2539.99634653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86419567 eV
energy without entropy = -417.86416490 energy(sigma->0) = -417.86418541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10572
total energy-change (2. order) :-0.1636679E-02 (-0.1958816E-04)
number of electron 674.0000011 magnetization -0.1628583
augmentation part 200.2193932 magnetization -0.0928139
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.111100 electrons x Angstroem
Tr[quadrupol] -14252.119939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction -3.530130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11923E-01 rms(broyden)= 0.11922E-01
rms(prec ) = 0.12205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
24.0708 10.5553 2.7437 2.2168 2.2168 2.2036 2.2036 1.2575 1.2575 1.2704
1.2704 0.8745 0.8745 0.5488 0.5488 0.6733 0.6035 0.6035 0.6010 0.5373
0.5373 0.4309 0.1308 0.3721 0.3721 0.2494 0.2494 0.1618 0.1639 0.3180
0.3158 0.1876 0.1939 0.2120 0.2982 0.2708 0.2355 0.2599 0.2476 0.2530
0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12189168
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406888.68753247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22453905
PAW double counting = 61628.76095778 -60007.47688465
entropy T*S EENTRO = 0.00000357
eigenvalues EBANDS = -2538.89849415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86583235 eV
energy without entropy = -417.86583592 energy(sigma->0) = -417.86583354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9982
total energy-change (2. order) :-0.5579009E-02 (-0.1083883E-04)
number of electron 674.0000011 magnetization -0.1512997
augmentation part 200.2180239 magnetization -0.0995698
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.115379 electrons x Angstroem
Tr[quadrupol] -14252.152827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction -2.977606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89819E-02 rms(broyden)= 0.89818E-02
rms(prec ) = 0.97833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
24.1784 11.0019 2.9793 2.2040 2.2040 2.2966 2.2966 1.3899 1.3899 1.2499
1.2499 0.8893 0.8893 0.7321 0.7321 0.5666 0.5666 0.5746 0.5746 0.5803
0.4876 0.4876 0.4128 0.1310 0.3846 0.3670 0.1614 0.1642 0.1856 0.1866
0.1937 0.2674 0.2674 0.3178 0.2158 0.3052 0.3007 0.2415 0.2445 0.2537
0.2567 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67438763
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406888.97761868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22071548
PAW double counting = 61628.67531707 -60007.38103146
entropy T*S EENTRO = -0.00007004
eigenvalues EBANDS = -2539.17279820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87141136 eV
energy without entropy = -417.87134132 energy(sigma->0) = -417.87138801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8691
total energy-change (2. order) :-0.2587830E-02 (-0.6870303E-05)
number of electron 674.0000011 magnetization -0.1280573
augmentation part 200.2183019 magnetization -0.0812374
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.117286 electrons x Angstroem
Tr[quadrupol] -14252.184328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction -2.326933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68021E-02 rms(broyden)= 0.68021E-02
rms(prec ) = 0.72097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5275
24.1643 11.2039 3.1311 2.2007 2.2007 2.3369 2.3369 1.4215 1.4215 1.2506
1.2506 0.8910 0.8910 0.7956 0.7525 0.5559 0.5559 0.6384 0.5965 0.5965
0.5009 0.4563 0.4563 0.4002 0.1296 0.3753 0.2752 0.2752 0.1618 0.1641
0.1866 0.1866 0.1937 0.2136 0.3448 0.3136 0.3098 0.2968 0.2410 0.2458
0.2576 0.2536 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32504811
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406889.01535308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21680107
PAW double counting = 61627.59882298 -60006.29515730
entropy T*S EENTRO = -0.00009016
eigenvalues EBANDS = -2539.79375763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87399919 eV
energy without entropy = -417.87390902 energy(sigma->0) = -417.87396913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7605
total energy-change (2. order) :-0.9501485E-03 (-0.2302804E-05)
number of electron 674.0000011 magnetization -0.0843153
augmentation part 200.2185305 magnetization -0.0443838
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.117896 electrons x Angstroem
Tr[quadrupol] -14252.202682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction -1.987275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51387E-02 rms(broyden)= 0.51386E-02
rms(prec ) = 0.52030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
23.9306 11.3727 3.1861 2.1670 2.1670 2.3422 2.3422 1.7335 1.2484 1.2484
1.2984 0.8817 0.8817 1.0029 0.7715 0.5558 0.5558 0.6522 0.5832 0.5832
0.5965 0.5417 0.5417 0.4287 0.1164 0.3677 0.3677 0.3292 0.1626 0.1639
0.1801 0.1881 0.1939 0.2113 0.3143 0.2967 0.2967 0.2740 0.2740 0.2401
0.2458 0.2541 0.2541 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66470113
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406889.13615265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21565137
PAW double counting = 61627.31586053 -60006.00917764
entropy T*S EENTRO = -0.00009381
eigenvalues EBANDS = -2540.01542510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87494934 eV
energy without entropy = -417.87485553 energy(sigma->0) = -417.87491807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7048
total energy-change (2. order) :-0.4566349E-03 (-0.1807474E-05)
number of electron 674.0000011 magnetization -0.0566528
augmentation part 200.2183488 magnetization -0.0284513
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.119327 electrons x Angstroem
Tr[quadrupol] -14252.387723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction 1.548868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34915E-02 rms(broyden)= 0.34914E-02
rms(prec ) = 0.36672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4124
18.0875 11.1892 3.0074 2.3238 2.3238 2.3560 1.9798 1.2529 1.1039 1.1039
0.7104 0.7104 0.7489 0.7489 0.7291 0.6250 0.6250 0.5335 0.5335 0.4222
0.4222 0.4237 0.4237 0.1231 0.1631 0.1631 0.1637 0.1936 0.1878 0.3540
0.3196 0.3196 0.3082 0.2964 0.2411 0.2441 0.2512 0.2512 0.2618 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.20083432
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406889.34954590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21585547
PAW double counting = 61627.45955333 -60006.15069152
entropy T*S EENTRO = -0.00012398
eigenvalues EBANDS = -2543.34097454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87540597 eV
energy without entropy = -417.87528199 energy(sigma->0) = -417.87536465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6738
total energy-change (2. order) :-0.2586121E-03 (-0.9843436E-06)
number of electron 674.0000011 magnetization -0.0435405
augmentation part 200.2183960 magnetization -0.0231551
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.119559 electrons x Angstroem
Tr[quadrupol] -14252.460258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction 2.978755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23035E-02 rms(broyden)= 0.23033E-02
rms(prec ) = 0.23837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
17.9949 11.1979 3.1424 2.3833 2.3833 2.3750 1.7749 1.7749 1.1234 1.1234
0.7260 0.7260 0.8090 0.8090 0.7601 0.7601 0.5733 0.5389 0.5389 0.4317
0.4317 0.4248 0.4248 0.1263 0.1599 0.1599 0.1637 0.1935 0.1877 0.3576
0.3365 0.3147 0.3046 0.3046 0.2965 0.2378 0.2622 0.2574 0.2446 0.2488
0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.63071988
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406889.46595178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21559625
PAW double counting = 61627.43589777 -60006.12557678
entropy T*S EENTRO = -0.00013504
eigenvalues EBANDS = -2544.65590173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87566458 eV
energy without entropy = -417.87552955 energy(sigma->0) = -417.87561957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6485
total energy-change (2. order) :-0.4569796E-04 (-0.4697806E-06)
number of electron 674.0000011 magnetization -0.0349937
augmentation part 200.2185793 magnetization -0.0191981
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.119822 electrons x Angstroem
Tr[quadrupol] -14252.459304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction 2.985304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18425E-02 rms(broyden)= 0.18424E-02
rms(prec ) = 0.19261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
17.8966 11.2490 3.8889 2.3883 2.3883 2.4627 1.8894 1.8894 1.1155 1.1155
1.0082 0.7361 0.7361 0.8548 0.7514 0.7514 0.5372 0.5372 0.5811 0.4429
0.4429 0.4626 0.4213 0.1259 0.3870 0.1600 0.1600 0.1637 0.3520 0.1935
0.1877 0.3166 0.3077 0.3077 0.2963 0.2276 0.2401 0.2446 0.2512 0.2512
0.2665 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.63726713
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406889.51230502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21522243
PAW double counting = 61627.40769841 -60006.09775113
entropy T*S EENTRO = -0.00012839
eigenvalues EBANDS = -2544.61540054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87571028 eV
energy without entropy = -417.87558189 energy(sigma->0) = -417.87566748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6745
total energy-change (2. order) :-0.2319113E-03 (-0.6019918E-06)
number of electron 674.0000011 magnetization -0.0203522
augmentation part 200.2185905 magnetization -0.0083638
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.120320 electrons x Angstroem
Tr[quadrupol] -14252.438392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000424 eV
added-field ion interaction 2.638728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16738E-02 rms(broyden)= 0.16737E-02
rms(prec ) = 0.17859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
17.6959 11.2625 3.9437 2.4156 2.4156 2.4605 1.9979 1.9979 1.1422 1.1422
1.1801 0.7389 0.7389 0.7692 0.7692 0.7326 0.7326 0.5380 0.5380 0.5399
0.5399 0.4151 0.4151 0.4005 0.3784 0.1263 0.3374 0.3093 0.3093 0.1598
0.1598 0.1638 0.1879 0.1936 0.1936 0.3064 0.2969 0.2643 0.2620 0.2407
0.2440 0.2497 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.29068732
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406889.54670546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21457538
PAW double counting = 61627.27251214 -60005.96171065
entropy T*S EENTRO = -0.00014819
eigenvalues EBANDS = -2544.23483957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87594219 eV
energy without entropy = -417.87579401 energy(sigma->0) = -417.87589280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6289
total energy-change (2. order) :-0.1323986E-03 (-0.3082975E-06)
number of electron 674.0000011 magnetization -0.0187812
augmentation part 200.2184820 magnetization -0.0107320
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.120894 electrons x Angstroem
Tr[quadrupol] -14252.437261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction 2.651321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11311E-02 rms(broyden)= 0.11309E-02
rms(prec ) = 0.12753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
17.7115 11.2540 4.0738 2.4148 2.4148 2.5098 1.9947 1.9947 1.6387 1.1609
1.1609 0.7378 0.7378 0.7826 0.7826 0.7773 0.7773 0.5337 0.5337 0.5552
0.5552 0.4373 0.4373 0.4240 0.4240 0.1258 0.3694 0.1597 0.1597 0.1637
0.1879 0.1879 0.1936 0.3337 0.3016 0.3016 0.3073 0.2964 0.2625 0.2608
0.2399 0.2513 0.2442 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30327625
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406889.59627329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21475778
PAW double counting = 61627.50507384 -60006.19494124
entropy T*S EENTRO = -0.00014180
eigenvalues EBANDS = -2544.19751298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87607459 eV
energy without entropy = -417.87593280 energy(sigma->0) = -417.87602733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5969
total energy-change (2. order) :-0.3184336E-03 (-0.3730264E-06)
number of electron 674.0000011 magnetization -0.0203243
augmentation part 200.2183766 magnetization -0.0129364
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.124188 electrons x Angstroem
Tr[quadrupol] -14252.113918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -3.575458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30386E-02 rms(broyden)= 0.30384E-02
rms(prec ) = 0.43775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
12.1136 4.3843 3.5445 1.9855 1.9855 2.1474 2.1031 2.1031 1.5708 0.9713
0.9713 0.9974 0.7880 0.7880 0.7317 0.6831 0.5539 0.5539 0.5410 0.5410
0.0474 0.4877 0.4184 0.3624 0.3624 0.3744 0.1433 0.1584 0.1639 0.1881
0.1881 0.3212 0.2948 0.2833 0.2599 0.2517 0.2403 0.2446 0.2446 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07647427
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406889.56249685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21428982
PAW double counting = 61627.54477723 -60006.23392885
entropy T*S EENTRO = -0.00015000
eigenvalues EBANDS = -2538.00504547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87639303 eV
energy without entropy = -417.87624302 energy(sigma->0) = -417.87634302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4286
total energy-change (2. order) :-0.8430790E-05 (-0.1165982E-06)
number of electron 674.0000011 magnetization -0.0203243
augmentation part 200.2183766 magnetization -0.0129364
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.125853 electrons x Angstroem
Tr[quadrupol] -14251.962201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000463 eV
added-field ion interaction -6.627394 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02452614
Ewald energy TEWEN = 356981.13905353
-Hartree energ DENC = -406889.56371527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21419248
PAW double counting = 61627.51801381 -60006.20742616
entropy T*S EENTRO = -0.00015151
eigenvalues EBANDS = -2534.95152779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87640146 eV
energy without entropy = -417.87624994 energy(sigma->0) = -417.87635095
--------------------------------------------------------------------------------------------------------
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 -73.8326 2 -73.8341 3 -73.8332 4 -73.8351 5 -73.8211
6 -73.8082 7 -73.8184 8 -73.8238 9 -73.8402 10 -73.8271
11 -73.8424 12 -73.8115 13 -73.8341 14 -73.8379 15 -73.8426
16 -73.8309 17 -74.3611 18 -74.3631 19 -74.3466 20 -74.3357
21 -74.3638 22 -74.3577 23 -74.3430 24 -74.3601 25 -74.3285
26 -74.3535 27 -74.3520 28 -74.3564 29 -74.3657 30 -74.3629
31 -74.3588 32 -74.3240 33 -74.3593 34 -74.3487 35 -74.3636
36 -74.3661 37 -74.3609 38 -74.3561 39 -74.3572 40 -74.3636
41 -74.3379 42 -74.3476 43 -74.3463 44 -74.3360 45 -74.3317
46 -74.3532 47 -74.3844 48 -74.3518 49 -73.8447 50 -73.8594
51 -73.8530 52 -73.8701 53 -74.2336 54 -73.8293 55 -73.8467
56 -73.8645 57 -73.8692 58 -73.8509 59 -73.8568 60 -73.8487
61 -73.8683 62 -73.8351 63 -73.8258 64 -73.8688 65 -40.1619
66 -39.9203 67 -39.5532 68 -40.7470 69 -76.9864 70 -77.2242
71 -76.9455 72 -75.9308 73 -95.1307
E-fermi : -0.1867 XC(G=0): -5.0842 alpha+bet : -5.3936
Fermi energy: -0.1867415172
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5920 1.00000
2 -21.6070 1.00000
3 -21.1349 1.00000
4 -20.5709 1.00000
5 -12.6751 1.00000
6 -9.7980 1.00000
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319 -0.3277 1.00025
320 -0.3227 1.00041
321 -0.3176 1.00068
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323 -0.2045 0.78077
324 -0.1708 0.24519
325 -0.1670 0.19353
326 -0.1591 0.10244
327 -0.1501 0.02943
328 -0.1498 0.02699
329 -0.1485 0.01936
330 -0.1447 0.00002
331 -0.1421 -0.01018
332 -0.1363 -0.02604
333 -0.1335 -0.03057
334 -0.1311 -0.03321
335 -0.1106 -0.02661
336 -0.0873 -0.00827
337 -0.0847 -0.00698
338 -0.0802 -0.00511
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349 0.1131 -0.00000
350 0.1165 -0.00000
351 0.1202 -0.00000
352 0.1221 -0.00000
353 0.2631 -0.00000
354 0.3778 -0.00000
355 0.3783 -0.00000
356 0.3960 -0.00000
357 0.4282 -0.00000
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359 0.4297 -0.00000
360 0.5597 -0.00000
361 0.7408 -0.00000
362 0.7733 -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) -37.83629
E6 (eV) : -20.0161
E8 (eV) : -17.8202
% 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 392419.20902392244.09511************ -229.04074 -156.51937 130.29852
Hartree402738.48374402558.37370************ -194.45935 -134.22394 97.38136
E(xc) -2991.63961 -2991.45464 -3009.82935 -0.12041 -0.16844 0.09246
Local ************************813932.03464 422.28942 294.18872 -222.84533
n-local 305.14631 301.98182 245.14248 0.59671 1.89918 2.07427
augment 3338.07463 3338.60597 3448.29035 -0.28601 -0.99237 -0.69137
Kinetic 9879.79030 9862.20698 10143.42893 0.44738 -3.29870 -5.57054
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.80854 -39.75470 -26.91924 0.02703 0.01906 -0.01266
-------------------------------------------------------------------------------------
Total -66.94062 -67.28782 -2.01129 -0.54596 0.90414 0.72672
in kB -34.67906 -34.85893 -1.04196 -0.28284 0.46839 0.37648
external pressure = -23.53 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.836E-01 -.588E+00 0.288E+04 0.669E-01 0.578E+00 -.288E+04 0.128E-01 0.141E-01 -.106E+01 0.244E-02 -.294E-02 -.768E-01
0.365E+00 0.622E+00 0.288E+04 -.373E+00 -.604E+00 -.288E+04 0.961E-02 -.153E-01 -.993E+00 -.100E-02 0.896E-03 -.795E-01
0.151E+01 -.588E+00 0.288E+04 -.148E+01 0.572E+00 -.288E+04 -.386E-01 0.216E-01 -.103E+01 0.202E-02 -.605E-03 -.773E-01
0.141E+01 0.120E+01 0.288E+04 -.141E+01 -.117E+01 -.287E+04 -.303E-03 -.395E-01 -.104E+01 -.285E-02 0.530E-02 -.759E-01
-.436E+00 -.659E+00 0.288E+04 0.408E+00 0.634E+00 -.288E+04 0.293E-01 0.298E-01 -.106E+01 -.228E-02 -.244E-02 -.742E-01
0.685E+00 0.292E+01 0.288E+04 -.671E+00 -.282E+01 -.288E+04 -.107E-01 -.105E+00 -.104E+01 -.174E-02 0.932E-03 -.742E-01
0.156E+01 -.358E+00 0.288E+04 -.148E+01 0.336E+00 -.288E+04 -.764E-01 0.317E-01 -.105E+01 0.367E-02 -.498E-02 -.753E-01
0.211E+00 0.848E+00 0.288E+04 -.230E+00 -.832E+00 -.288E+04 0.260E-01 -.141E-01 -.105E+01 -.488E-02 0.117E-02 -.764E-01
-.514E+00 0.547E+00 0.288E+04 0.546E+00 -.527E+00 -.287E+04 -.247E-01 -.243E-01 -.105E+01 -.904E-03 0.443E-02 -.754E-01
-.146E+01 -.143E+01 0.288E+04 0.144E+01 0.141E+01 -.288E+04 0.319E-01 0.316E-01 -.104E+01 -.161E-02 0.852E-03 -.748E-01
-.123E+01 -.198E-01 0.288E+04 0.122E+01 0.182E-01 -.288E+04 0.102E-01 0.589E-02 -.997E+00 0.478E-02 -.157E-03 -.794E-01
0.510E-01 -.108E+01 0.288E+04 -.365E-01 0.109E+01 -.288E+04 -.858E-02 -.120E-01 -.940E+00 -.287E-02 0.266E-02 -.740E-01
0.215E-01 0.103E+01 0.288E+04 0.844E-02 -.101E+01 -.288E+04 -.362E-01 -.140E-01 -.107E+01 0.573E-02 -.153E-02 -.767E-01
0.153E+00 -.602E+00 0.288E+04 -.129E+00 0.626E+00 -.288E+04 -.235E-01 -.154E-01 -.105E+01 0.303E-02 -.269E-02 -.765E-01
-.920E+00 0.181E+00 0.288E+04 0.901E+00 -.172E+00 -.288E+04 0.210E-01 -.670E-02 -.997E+00 0.879E-03 -.434E-03 -.799E-01
-.107E+01 -.128E+01 0.288E+04 0.104E+01 0.127E+01 -.288E+04 0.430E-01 0.107E-01 -.105E+01 -.439E-02 -.470E-03 -.749E-01
0.214E+00 -.124E+01 0.107E+04 -.209E+00 0.126E+01 -.107E+04 -.125E-01 -.189E-01 -.405E+00 0.474E-02 -.499E-02 -.258E+00
-.140E+01 -.834E-02 0.108E+04 0.140E+01 0.202E-01 -.108E+04 -.163E-01 -.114E-01 -.437E+00 0.234E-02 -.461E-02 -.258E+00
-.205E+01 -.161E+01 0.108E+04 0.201E+01 0.167E+01 -.108E+04 0.353E-01 -.531E-01 -.393E+00 -.707E-03 -.375E-02 -.257E+00
0.338E+01 0.294E+00 0.108E+04 -.334E+01 -.265E+00 -.108E+04 -.544E-01 -.328E-01 -.385E+00 -.113E-02 0.428E-03 -.256E+00
-.620E-01 0.146E+01 0.107E+04 0.470E-01 -.146E+01 -.107E+04 0.122E-01 -.106E-01 -.395E+00 0.146E-02 -.906E-04 -.259E+00
0.295E+01 0.342E+01 0.107E+04 -.292E+01 -.342E+01 -.107E+04 -.346E-01 -.195E-01 -.415E+00 -.426E-02 0.511E-02 -.257E+00
0.118E+01 -.779E+00 0.107E+04 -.118E+01 0.797E+00 -.107E+04 -.246E-02 -.277E-01 -.352E+00 -.620E-02 0.202E-02 -.259E+00
0.133E+01 0.229E+01 0.108E+04 -.128E+01 -.233E+01 -.107E+04 -.575E-01 0.116E-01 -.405E+00 -.366E-02 0.161E-02 -.260E+00
-.317E+01 -.641E-02 0.108E+04 0.311E+01 0.824E-01 -.108E+04 0.675E-01 -.733E-01 -.456E+00 0.137E-02 -.274E-02 -.256E+00
-.734E+00 -.606E+01 0.107E+04 0.731E+00 0.606E+01 -.107E+04 0.932E-02 0.374E-02 -.394E+00 -.354E-02 0.700E-03 -.256E+00
0.135E+01 0.626E+00 0.108E+04 -.136E+01 -.624E+00 -.107E+04 0.624E-02 -.626E-02 -.398E+00 -.265E-02 0.171E-02 -.253E+00
0.242E+01 -.522E+01 0.107E+04 -.238E+01 0.523E+01 -.107E+04 -.394E-01 -.113E-02 -.379E+00 -.534E-03 0.253E-04 -.257E+00
-.272E+01 0.346E+01 0.108E+04 0.272E+01 -.344E+01 -.108E+04 0.368E-02 -.258E-01 -.435E+00 0.331E-02 -.106E-02 -.260E+00
-.100E+01 0.871E+00 0.107E+04 0.993E+00 -.893E+00 -.107E+04 0.377E-02 0.217E-01 -.429E+00 0.717E-02 0.473E-03 -.261E+00
-.137E+01 0.454E+01 0.108E+04 0.131E+01 -.453E+01 -.108E+04 0.660E-01 -.258E-01 -.421E+00 0.457E-02 0.270E-02 -.257E+00
-.245E-01 -.114E+01 0.107E+04 0.512E-01 0.101E+01 -.106E+04 -.231E-01 0.113E+00 -.462E+00 -.244E-02 0.232E-02 -.261E+00
0.129E+02 0.184E+02 -.740E+03 -.128E+02 -.184E+02 0.740E+03 -.545E-01 -.607E-01 0.302E+00 0.591E-03 0.421E-02 -.254E+00
0.186E+02 -.278E+01 -.743E+03 -.185E+02 0.283E+01 0.743E+03 -.103E+00 -.682E-01 0.250E+00 0.742E-03 -.198E-02 -.260E+00
0.868E+01 0.996E+01 -.754E+03 -.875E+01 -.994E+01 0.754E+03 0.338E-01 -.447E-01 0.460E+00 -.591E-03 0.331E-02 -.259E+00
-.264E+00 -.316E+01 -.755E+03 0.238E+00 0.310E+01 0.755E+03 0.832E-02 0.561E-01 0.452E+00 0.839E-03 -.326E-02 -.260E+00
0.448E+01 0.154E+02 -.760E+03 -.444E+01 -.154E+02 0.760E+03 -.366E-01 -.237E-01 0.401E+00 0.258E-02 0.307E-02 -.254E+00
-.534E+01 -.770E+01 -.766E+03 0.531E+01 0.768E+01 0.766E+03 0.363E-01 0.282E-01 0.413E+00 0.127E-03 -.312E-02 -.254E+00
0.334E+01 0.471E+01 -.767E+03 -.336E+01 -.473E+01 0.767E+03 0.218E-01 0.156E-01 0.429E+00 -.127E-02 0.254E-02 -.254E+00
0.746E+01 -.541E+01 -.762E+03 -.743E+01 0.544E+01 0.762E+03 -.393E-01 -.307E-01 0.358E+00 0.144E-02 -.227E-02 -.261E+00
-.171E+02 -.887E+01 -.741E+03 0.170E+02 0.880E+01 0.741E+03 0.315E-01 0.750E-01 0.435E+00 -.116E-02 -.349E-02 -.253E+00
-.799E+01 0.162E+02 -.732E+03 0.806E+01 -.161E+02 0.732E+03 -.634E-01 -.841E-01 0.485E+00 0.136E-02 0.182E-02 -.254E+00
-.171E+01 -.729E+01 -.739E+03 0.155E+01 0.744E+01 0.739E+03 0.160E+00 -.176E+00 0.556E-01 -.304E-03 -.208E-02 -.253E+00
-.133E+02 0.727E+01 -.760E+03 0.132E+02 -.727E+01 0.760E+03 0.411E-01 -.195E-01 0.355E+00 -.142E-02 0.200E-02 -.258E+00
-.688E+01 -.194E+02 -.753E+03 0.687E+01 0.193E+02 0.753E+03 0.100E-01 0.329E-01 0.383E+00 -.867E-03 -.369E-02 -.255E+00
-.340E+01 -.189E+01 -.765E+03 0.334E+01 0.190E+01 0.764E+03 0.534E-01 -.290E-01 0.478E+00 -.110E-02 0.254E-02 -.262E+00
0.517E+01 -.234E+02 -.776E+03 -.514E+01 0.230E+02 0.777E+03 -.426E-01 0.400E+00 -.120E+00 -.650E-03 -.306E-02 -.260E+00
-.437E+01 0.800E+01 -.756E+03 0.443E+01 -.798E+01 0.756E+03 -.506E-01 -.455E-01 0.504E+00 -.240E-03 0.314E-02 -.262E+00
0.271E+02 0.625E+02 -.243E+04 -.268E+02 -.629E+02 0.243E+04 -.340E+00 0.359E+00 0.118E+01 0.227E-02 0.214E-02 -.797E-01
0.366E+02 0.626E+02 -.260E+04 -.366E+02 -.627E+02 0.260E+04 -.442E-01 0.406E-01 0.106E+01 0.604E-03 0.334E-02 -.788E-01
0.779E+02 0.511E+02 -.253E+04 -.783E+02 -.518E+02 0.253E+04 0.293E+00 0.649E+00 0.135E+01 0.300E-02 -.477E-03 -.838E-01
-.537E+01 0.835E+02 -.256E+04 0.537E+01 -.835E+02 0.256E+04 0.142E-01 -.575E-01 0.754E+00 -.171E-02 0.663E-02 -.794E-01
0.368E+02 -.796E+02 -.242E+04 -.364E+02 0.800E+02 0.241E+04 -.324E+00 -.331E+00 0.195E+01 0.430E-02 -.603E-02 -.752E-01
0.194E+02 -.250E+02 -.260E+04 -.195E+02 0.253E+02 0.260E+04 0.104E+00 -.336E+00 0.101E+01 -.130E-02 -.272E-03 -.809E-01
0.529E+02 -.177E+02 -.258E+04 -.535E+02 0.178E+02 0.258E+04 0.594E+00 -.847E-01 0.137E+01 0.716E-03 -.365E-02 -.837E-01
0.852E+01 0.835E+01 -.263E+04 -.856E+01 -.829E+01 0.263E+04 0.317E-01 -.630E-01 0.101E+01 -.256E-02 0.197E-02 -.793E-01
0.851E+01 0.114E+02 -.263E+04 -.850E+01 -.114E+02 0.263E+04 -.408E-01 -.614E-02 0.992E+00 0.283E-02 0.298E-02 -.795E-01
-.212E+02 0.126E+02 -.261E+04 0.211E+02 -.126E+02 0.261E+04 0.729E-01 0.219E-01 0.988E+00 -.226E-02 -.402E-03 -.815E-01
-.392E+02 0.243E+02 -.261E+04 0.392E+02 -.243E+02 0.261E+04 0.393E-02 -.246E-01 0.952E+00 -.178E-02 0.702E-02 -.807E-01
-.904E+02 0.243E+02 -.250E+04 0.903E+02 -.245E+02 0.250E+04 0.117E+00 0.141E+00 0.147E+00 -.320E-02 0.207E-02 -.783E-01
-.202E+02 -.394E+02 -.262E+04 0.202E+02 0.393E+02 0.261E+04 0.406E-01 0.452E-01 0.103E+01 0.506E-04 -.171E-02 -.788E-01
-.437E+02 -.880E+02 -.247E+04 0.442E+02 0.877E+02 0.247E+04 -.414E+00 0.276E+00 -.404E-01 -.170E-03 -.533E-02 -.784E-01
-.774E+01 -.681E+02 -.260E+04 0.793E+01 0.684E+02 0.259E+04 -.192E+00 -.249E+00 0.971E+00 0.381E-02 -.423E-02 -.796E-01
-.555E+02 -.355E+02 -.259E+04 0.555E+02 0.355E+02 0.259E+04 0.989E-02 0.241E-01 0.100E+01 -.511E-02 -.343E-02 -.797E-01
-.202E+02 0.308E+02 -.227E+03 0.202E+02 -.314E+02 0.220E+03 -.105E+00 0.563E+00 0.724E+01 -.105E-04 -.521E-04 0.620E-02
-.156E+02 -.154E+02 -.233E+03 0.155E+02 0.149E+02 0.226E+03 0.970E-01 0.655E+00 0.650E+01 0.119E-03 -.991E-04 0.584E-02
-.165E+01 0.396E+02 -.318E+03 0.527E+01 -.449E+02 0.321E+03 -.361E+01 0.538E+01 -.230E+01 0.529E-03 -.879E-03 0.692E-02
-.128E+02 -.890E+02 -.346E+03 0.156E+02 0.960E+02 0.350E+03 -.289E+01 -.699E+01 -.349E+01 0.445E-03 0.906E-03 0.755E-02
-.143E+03 -.269E+03 -.177E+04 0.157E+03 0.303E+03 0.178E+04 -.141E+02 -.346E+02 -.172E+02 0.127E-02 0.208E-02 0.421E-01
0.170E+03 -.619E+02 -.188E+04 -.206E+03 0.528E+02 0.186E+04 0.361E+02 0.939E+01 0.151E+02 -.102E-02 -.207E-02 0.415E-01
-.202E+03 0.233E+03 -.176E+04 0.225E+03 -.259E+03 0.178E+04 -.230E+02 0.261E+02 -.229E+02 0.142E-02 -.159E-02 0.427E-01
0.261E+03 0.139E+03 -.174E+04 -.302E+03 -.154E+03 0.173E+04 0.404E+02 0.156E+02 0.112E+02 -.173E-02 -.152E-02 0.428E-01
-.571E+02 -.120E+02 -.191E+04 0.538E+02 0.126E+02 0.193E+04 0.317E+01 -.890E+00 -.179E+02 0.278E-03 0.898E-04 0.445E-01
-----------------------------------------------------------------------------------------------
-.358E+02 -.153E+02 0.360E+02 -.142E-12 -.263E-12 0.227E-12 0.358E+02 0.153E+02 -.256E+02 0.781E-03 -.301E-02 -.105E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96013 6.34599 0.05062 -0.001445 0.001194 0.000736
9.57550 8.74823 0.05002 0.000019 0.003611 -0.003822
8.19023 6.34677 0.05811 -0.001597 0.004997 0.023108
6.80360 8.74764 0.05833 -0.002136 -0.001474 0.026428
12.34511 3.94537 0.05035 -0.001514 0.002180 -0.009533
10.96094 1.54742 0.04997 0.001184 0.000025 0.006738
9.57657 3.94593 0.05226 -0.001869 0.004714 0.009915
2.64476 1.54669 0.04643 0.001917 0.003401 -0.014366
15.11889 8.74784 0.05884 0.005751 0.000410 0.028471
13.73114 6.34708 0.05489 0.002832 0.007277 0.003208
12.34539 8.74729 0.05474 0.000780 0.004111 0.006224
5.41808 6.34668 0.05549 0.003012 0.004169 0.031614
8.19016 1.54639 0.05180 -0.000443 0.003173 0.007508
6.80453 3.94613 0.05907 0.003493 0.005913 0.019567
5.41694 1.54540 0.05524 0.002783 0.001743 0.003026
4.03110 3.94478 0.05519 0.005063 0.004221 -0.002110
12.34613 7.14481 2.34931 -0.002593 -0.002726 -0.036397
10.95941 4.74312 2.35020 -0.011436 -0.004187 -0.026820
9.57268 7.14820 2.34911 -0.000506 -0.001679 -0.024812
13.73475 4.74506 2.34574 -0.015262 -0.003163 -0.053530
10.95968 9.54471 2.35212 -0.001414 -0.006430 -0.028587
4.03328 2.34429 2.34942 -0.011451 -0.010515 -0.050363
8.18985 9.54562 2.34505 0.000378 -0.007183 -0.025055
12.34664 2.34168 2.34622 -0.019754 -0.016943 -0.044724
8.18304 4.74813 2.35886 0.011679 -0.000165 -0.018266
6.79763 7.14074 2.36520 0.002706 0.007491 0.010697
5.41674 4.74609 2.35981 0.002932 -0.002003 -0.039235
15.12215 7.14153 2.35981 -0.001764 0.006473 -0.009390
9.57421 2.34367 2.35016 0.007073 -0.013549 -0.029986
13.73069 9.54300 2.35066 -0.000212 0.000236 -0.021027
6.80018 2.34456 2.35265 0.014977 -0.011064 -0.034875
16.50440 9.53496 2.35937 0.001251 -0.007598 -0.007312
5.42079 3.13721 4.61014 0.001620 -0.022757 -0.045922
4.02705 5.53622 4.60871 -0.007820 -0.017321 -0.014828
2.63687 3.13626 4.59465 -0.037684 -0.019705 -0.058574
12.34020 5.53293 4.59788 -0.017401 -0.008412 -0.034560
6.80593 0.74070 4.60595 0.005033 -0.002810 -0.012807
10.95748 7.93509 4.60483 0.002321 -0.002180 -0.018573
4.02776 0.73799 4.60294 -0.005277 -0.003269 -0.017706
13.72985 7.94230 4.60565 -0.006981 0.001365 -0.013483
9.57114 5.53325 4.60954 -0.009470 0.003190 -0.007227
8.19249 3.14150 4.60891 0.012200 -0.006918 -0.019872
6.79546 5.54178 4.63479 -0.003107 -0.028750 -0.003768
10.95531 3.13739 4.61203 -0.010886 -0.013416 -0.014656
8.18831 7.93910 4.60861 -0.000883 -0.001997 -0.001186
1.25359 0.73662 4.60135 -0.008804 -0.024769 -0.007192
5.41660 7.91774 4.64817 -0.009642 0.001458 0.017762
9.57594 0.73942 4.60202 0.008934 -0.015947 -0.005849
6.81252 3.90460 6.90607 -0.003649 -0.040720 0.024391
5.41515 1.52130 6.90137 -0.005992 -0.031439 0.027919
4.00961 3.89419 6.86838 -0.031938 -0.030480 -0.016321
8.18521 1.52806 6.91239 0.009428 -0.015166 0.025316
5.39742 6.30407 6.94065 0.025596 -0.006276 -0.007125
15.10478 8.74642 6.89765 -0.011200 -0.008208 0.052669
13.69903 6.33294 6.87554 -0.022207 -0.013853 0.002391
12.33759 8.73444 6.89988 -0.006093 -0.002937 0.025881
2.64015 1.52437 6.89989 -0.021850 -0.027234 0.019975
12.33581 3.92559 6.90247 -0.017806 -0.006091 0.028589
10.95664 1.53042 6.90419 -0.005966 -0.004169 0.040296
9.57244 3.92533 6.93251 0.001352 -0.001767 0.041078
9.57030 8.72731 6.89993 -0.008972 -0.008638 0.028674
8.19912 6.32582 6.91598 0.001647 0.002072 0.007268
6.80890 8.73822 6.90401 -0.002302 -0.008617 0.052789
10.95337 6.32724 6.90354 -0.020904 -0.000592 0.032183
8.79204 3.22280 9.23574 -0.065961 -0.056412 -0.102613
8.33415 5.61234 9.05486 0.058377 0.235982 0.065735
5.62033 5.12968 9.42741 0.016494 0.084579 0.121661
5.41504 6.70623 9.49566 0.005494 0.036613 0.189501
8.36927 5.74139 10.06679 -0.145626 -0.208445 -0.054676
5.05703 5.89963 9.07882 0.087747 0.294708 0.082979
8.80354 3.26425 10.23669 0.337143 -0.007891 0.115620
6.48729 4.08075 10.30030 0.107196 0.321209 -0.042297
7.84294 4.40964 10.82582 -0.186593 -0.310648 -0.200471
-----------------------------------------------------------------------------------
total drift: 0.000367 -0.000438 -0.009437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7126946237 eV
energy without entropy= -455.7125431087 energy(sigma->0) = -455.71264412
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.202 7.790
2 0.375 0.214 7.201 7.790
3 0.375 0.213 7.202 7.790
4 0.375 0.214 7.202 7.790
5 0.375 0.213 7.203 7.791
6 0.375 0.212 7.204 7.791
7 0.375 0.213 7.203 7.791
8 0.374 0.213 7.203 7.790
9 0.375 0.214 7.201 7.790
10 0.375 0.213 7.202 7.790
11 0.375 0.214 7.201 7.790
12 0.376 0.212 7.202 7.790
13 0.375 0.213 7.202 7.790
14 0.375 0.213 7.201 7.790
15 0.375 0.214 7.201 7.790
16 0.375 0.214 7.202 7.790
17 0.366 0.273 7.196 7.835
18 0.365 0.273 7.195 7.833
19 0.365 0.272 7.198 7.835
20 0.365 0.273 7.200 7.838
21 0.366 0.273 7.196 7.836
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.195 7.833
25 0.364 0.272 7.200 7.836
26 0.365 0.272 7.196 7.833
27 0.365 0.273 7.197 7.836
28 0.365 0.273 7.196 7.834
29 0.365 0.272 7.194 7.832
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.835
32 0.364 0.271 7.200 7.836
33 0.366 0.274 7.199 7.839
34 0.366 0.275 7.200 7.842
35 0.366 0.275 7.199 7.840
36 0.366 0.275 7.198 7.839
37 0.365 0.273 7.199 7.837
38 0.365 0.273 7.199 7.837
39 0.365 0.273 7.199 7.836
40 0.366 0.274 7.198 7.838
41 0.365 0.272 7.201 7.838
42 0.365 0.273 7.199 7.838
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.201 7.839
45 0.365 0.272 7.202 7.840
46 0.366 0.273 7.199 7.837
47 0.366 0.275 7.192 7.833
48 0.366 0.273 7.199 7.838
49 0.373 0.216 7.217 7.806
50 0.376 0.216 7.203 7.795
51 0.376 0.215 7.216 7.807
52 0.377 0.218 7.203 7.798
53 0.358 0.245 7.166 7.769
54 0.375 0.213 7.211 7.799
55 0.374 0.213 7.213 7.800
56 0.377 0.216 7.202 7.795
57 0.376 0.217 7.202 7.794
58 0.376 0.215 7.204 7.795
59 0.376 0.216 7.202 7.794
60 0.379 0.221 7.209 7.808
61 0.376 0.216 7.201 7.794
62 0.380 0.221 7.218 7.819
63 0.374 0.213 7.210 7.797
64 0.376 0.217 7.202 7.795
65 1.124 0.624 0.330 2.078
66 1.115 0.630 0.317 2.062
67 1.113 0.708 0.331 2.152
68 1.172 0.624 0.351 2.147
69 0.151 0.631 0.000 0.783
70 0.147 0.640 0.000 0.787
71 0.150 0.635 0.000 0.785
72 0.152 0.629 0.000 0.782
73 0.517 0.673 0.099 1.289
--------------------------------------------------
tot 29.33 21.43 462.27 513.04
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 -0.001 -0.001
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 -0.02 -0.02
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): 5717.492
User time (sec): 4544.022
System time (sec): 1173.469
Elapsed time (sec): 5721.362
Maximum memory used (kb): 217128.
Average memory used (kb): N/A
Minor page faults: 221086
Major page faults: 0
Voluntary context switches: 3139