./iterations/neb0_image05_iter22_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 03:48:44
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 2 2.77 12 2.77 7 2.77 4 2.77 19 2.80 25 2.80
26 2.81
4 0.158 0.911 0.002- 8 2.77 2 2.77 9 2.77 12 2.77 6 2.77 3 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.80 18 2.80
20 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80
32 2.82
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 2.81
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 2.80 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 16 2.77 12 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- 3 2.77 4 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 9 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80
31 2.81
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 2.81
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 10 2.77 12 2.77 20 2.79 22 2.80
27 2.81
17 0.741 0.744 0.081- 40 2.76 38 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 44 2.77 24 2.77 17 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 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.80 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.76 34 2.76 35 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.78
18 2.78 16 2.79 10 2.80 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 22 2.77 30 2.77 31 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 39 2.77 31 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 2.81
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 2.77
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 18 2.77 22 2.77 29 2.77 44 2.77 20 2.78
32 2.78 6 2.80 8 2.80 5 2.80
25 0.491 0.494 0.081- 41 2.76 42 2.76 26 2.76 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 27 2.76 32 2.76 25 2.76 43 2.77 19 2.78 47 2.78
23 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 2.76 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77
43 2.77 14 2.81 16 2.81 12 2.81
28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 27 2.76 32 2.76 20 2.77 30 2.78 17 2.78
47 2.78 12 2.80 10 2.81 9 2.81
29 0.741 0.244 0.081- 48 2.76 42 2.76 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 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.80 11 2.80 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.76 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.78 14 2.80 15 2.80 13 2.81
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 47 2.80 4 2.80 6 2.82
33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 51 2.77 37 2.77 43 2.77 42 2.77 34 2.77
39 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 2.76 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 2.76 36 2.77 44 2.77 46 2.77 39 2.77
34 2.77 33 2.78 58 2.80 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 44 2.77 35 2.77 41 2.77 55 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.575 0.077 0.159- 30 2.76 21 2.76 31 2.76 33 2.77 40 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.79 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 2.80
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 2.76 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 18 2.77 44 2.77 36 2.77 38 2.77 45 2.78 43 2.78
19 2.78 64 2.79 62 2.80 60 2.82
42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.76 29 2.76 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 0.159- 47 2.75 34 2.77 33 2.77 45 2.77 27 2.77 26 2.77 41 2.78 42 2.78
25 2.78 62 2.79 49 2.80 53 2.81
44 0.825 0.327 0.159- 42 2.76 29 2.77 41 2.77 48 2.77 36 2.77 35 2.77 46 2.77 18 2.77
24 2.77 58 2.79 59 2.80 60 2.81
45 0.325 0.827 0.159- 26 2.76 19 2.76 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 23 2.77
41 2.78 61 2.79 63 2.79 62 2.82
46 0.075 0.077 0.158- 32 2.75 48 2.77 24 2.77 23 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 2.78 54 2.78 26 2.78 28 2.78
46 2.79 48 2.79 32 2.80 53 2.81
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 46 2.77 44 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.79 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.76 42 2.79 53 2.79 62 2.79 33 2.79 43 2.80
51 2.80
50 0.409 0.159 0.238- 51 2.76 56 2.76 49 2.76 61 2.77 52 2.77 57 2.77 37 2.79 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 2.75 54 2.75 50 2.77 60 2.77 56 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.158 0.657 0.239- 68 2.57 67 2.76 51 2.78 55 2.78 49 2.79 62 2.80 54 2.80 43 2.81
47 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 40 2.79 63 2.79 55 2.79 48 2.79
53 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 53 2.78 34 2.79 54 2.79
51 2.81
56 0.658 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 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 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.239- 65 2.51 49 2.76 58 2.76 62 2.76 59 2.77 52 2.77 64 2.77 44 2.81
42 2.81 41 2.82
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 2.28 64 2.75 60 2.76 61 2.77 63 2.79 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 2.78 62 2.79 54 2.79 45 2.79 46 2.80
53 2.81
64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.625 0.336 0.317- 71 1.06 66 2.43 60 2.51
66 0.460 0.584 0.313- 69 0.98 62 2.28 65 2.43
67 0.240 0.534 0.324- 70 1.02 68 1.59 53 2.76
68 0.140 0.698 0.326- 70 0.97 67 1.59 53 2.57
69 0.456 0.600 0.346- 66 0.98
70 0.149 0.614 0.313- 68 0.97 67 1.02
71 0.624 0.340 0.353- 65 1.06
72 0.372 0.424 0.354-
73 0.478 0.459 0.372-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658090110 0.660918050 0.001761220
0.408102210 0.911092360 0.001749580
0.408214590 0.660987410 0.001983630
0.158117370 0.911059370 0.001986130
0.908022560 0.410888210 0.001760980
0.908040410 0.161144230 0.001731780
0.658287960 0.410934830 0.001803940
0.157990350 0.161055170 0.001641220
0.908087660 0.911072390 0.001998860
0.907968800 0.661004410 0.001899760
0.657991490 0.910995750 0.001891820
0.158164370 0.660983660 0.001886750
0.658187610 0.161024730 0.001791290
0.408235700 0.410949050 0.002014560
0.408088840 0.160932490 0.001911660
0.158134760 0.410820280 0.001912140
0.741492790 0.744140210 0.080930520
0.741517230 0.494003210 0.080944590
0.491171810 0.744483360 0.080910900
0.991764480 0.494211870 0.080839810
0.491457020 0.994099470 0.081014990
0.241709040 0.244192890 0.080953210
0.241574130 0.994201260 0.080772560
0.991688310 0.243943010 0.080832500
0.490773210 0.494492540 0.081230290
0.241263690 0.743662380 0.081409170
0.241372600 0.494307540 0.081294020
0.992067540 0.743740410 0.081254490
0.741435740 0.244140830 0.080953320
0.741485340 0.993898370 0.080956940
0.491172240 0.244221840 0.081040730
0.992049400 0.993124160 0.081226190
0.325474740 0.326826800 0.158738930
0.074921850 0.576644110 0.158640180
0.074618130 0.326720460 0.158221340
0.824952310 0.576273930 0.158296810
0.575256060 0.077130180 0.158534250
0.575070980 0.826445000 0.158507330
0.324851640 0.076858850 0.158440590
0.824800420 0.827152610 0.158528820
0.575189100 0.576248330 0.158643810
0.575250190 0.327200180 0.158652210
0.324268350 0.577255230 0.159494920
0.824744370 0.326789630 0.158745430
0.325083740 0.826876610 0.158601840
0.074682930 0.076798160 0.158377260
0.076233500 0.824664810 0.159903650
0.825113510 0.077074080 0.158395620
0.411033670 0.406830610 0.237698960
0.409131730 0.158537920 0.237511150
0.158886850 0.405759030 0.236480890
0.658647950 0.159164760 0.237882520
0.158373620 0.656716960 0.238958840
0.906918880 0.910957750 0.237350120
0.905858050 0.659619650 0.236678640
0.657973340 0.909652940 0.237471580
0.158746820 0.158850550 0.237470540
0.908258690 0.408856310 0.237545090
0.908563420 0.159383040 0.237603410
0.659002820 0.408829820 0.238525350
0.408731810 0.908980250 0.237470780
0.410182190 0.658764450 0.238117670
0.159059650 0.910131330 0.237572820
0.658536750 0.658979400 0.237589640
0.624935610 0.336114650 0.316933320
0.459614060 0.584064270 0.312513600
0.240423250 0.534120100 0.324370760
0.139854470 0.697808030 0.326434730
0.456476200 0.599572630 0.345655760
0.148581120 0.614047160 0.312572600
0.624071900 0.339903020 0.353467680
0.372477970 0.424473750 0.354436070
0.477592140 0.458516330 0.372456310
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)
0.65809011 0.66091805 0.00176122
0.40810221 0.91109236 0.00174958
0.40821459 0.66098741 0.00198363
0.15811737 0.91105937 0.00198613
0.90802256 0.41088821 0.00176098
0.90804041 0.16114423 0.00173178
0.65828796 0.41093483 0.00180394
0.15799035 0.16105517 0.00164122
0.90808766 0.91107239 0.00199886
0.90796880 0.66100441 0.00189976
0.65799149 0.91099575 0.00189182
0.15816437 0.66098366 0.00188675
0.65818761 0.16102473 0.00179129
0.40823570 0.41094905 0.00201456
0.40808884 0.16093249 0.00191166
0.15813476 0.41082028 0.00191214
0.74149279 0.74414021 0.08093052
0.74151723 0.49400321 0.08094459
0.49117181 0.74448336 0.08091090
0.99176448 0.49421187 0.08083981
0.49145702 0.99409947 0.08101499
0.24170904 0.24419289 0.08095321
0.24157413 0.99420126 0.08077256
0.99168831 0.24394301 0.08083250
0.49077321 0.49449254 0.08123029
0.24126369 0.74366238 0.08140917
0.24137260 0.49430754 0.08129402
0.99206754 0.74374041 0.08125449
0.74143574 0.24414083 0.08095332
0.74148534 0.99389837 0.08095694
0.49117224 0.24422184 0.08104073
0.99204940 0.99312416 0.08122619
0.32547474 0.32682680 0.15873893
0.07492185 0.57664411 0.15864018
0.07461813 0.32672046 0.15822134
0.82495231 0.57627393 0.15829681
0.57525606 0.07713018 0.15853425
0.57507098 0.82644500 0.15850733
0.32485164 0.07685885 0.15844059
0.82480042 0.82715261 0.15852882
0.57518910 0.57624833 0.15864381
0.57525019 0.32720018 0.15865221
0.32426835 0.57725523 0.15949492
0.82474437 0.32678963 0.15874543
0.32508374 0.82687661 0.15860184
0.07468293 0.07679816 0.15837726
0.07623350 0.82466481 0.15990365
0.82511351 0.07707408 0.15839562
0.41103367 0.40683061 0.23769896
0.40913173 0.15853792 0.23751115
0.15888685 0.40575903 0.23648089
0.65864795 0.15916476 0.23788252
0.15837362 0.65671696 0.23895884
0.90691888 0.91095775 0.23735012
0.90585805 0.65961965 0.23667864
0.65797334 0.90965294 0.23747158
0.15874682 0.15885055 0.23747054
0.90825869 0.40885631 0.23754509
0.90856342 0.15938304 0.23760341
0.65900282 0.40882982 0.23852535
0.40873181 0.90898025 0.23747078
0.41018219 0.65876445 0.23811767
0.15905965 0.91013133 0.23757282
0.65853675 0.65897940 0.23758964
0.62493561 0.33611465 0.31693332
0.45961406 0.58406427 0.31251360
0.24042325 0.53412010 0.32437076
0.13985447 0.69780803 0.32643473
0.45647620 0.59957263 0.34565576
0.14858112 0.61404716 0.31257260
0.62407190 0.33990302 0.35346768
0.37247797 0.42447375 0.35443607
0.47759214 0.45851633 0.37245631
position of ions in cartesian coordinates (Angst):
10.95994342 6.34582842 0.05116769
9.57518142 8.74788605 0.05082952
8.18998342 6.34649438 0.05762924
6.80344203 8.74756929 0.05770187
12.34489152 3.94515792 0.05116072
10.96064649 1.54723212 0.05031239
9.57636782 3.94560554 0.05240881
2.64442401 1.54637700 0.04768140
15.11835858 8.74769431 0.05807171
13.73080179 6.34665761 0.05519261
12.34514291 8.74695844 0.05496194
5.41768126 6.34645837 0.05481464
8.18989145 1.54608473 0.05204130
6.80414266 3.94574208 0.05852783
5.41656048 1.54519909 0.05553834
4.03058513 3.94450569 0.05555228
12.34595823 7.14488898 2.35122691
10.95960758 4.74318958 2.35163568
9.57257720 7.14818375 2.35065690
13.73523010 4.74519304 2.34859157
10.95947337 9.54488180 2.35368097
4.03347430 2.34462681 2.35188611
8.18961144 9.54585914 2.34663779
12.34703304 2.34222758 2.34837920
8.18234669 4.74788790 2.35993596
6.79732021 7.14030108 2.36513285
5.41624194 4.74611162 2.36178747
15.12183874 7.14105028 2.36063902
9.57360484 2.34412696 2.35188931
13.73039716 9.54295093 2.35199448
6.79940793 2.34490478 2.35442878
16.50408363 9.53551733 2.35981684
5.42025294 3.13803927 4.61174900
4.02724794 5.53666915 4.60888007
2.63844171 3.13701824 4.59671176
12.34070734 5.53311486 4.59890434
6.80537266 0.74056820 4.60580255
10.95710891 7.93514138 4.60502046
4.02766020 0.73796301 4.60308150
13.72975643 7.94193552 4.60564479
9.57146610 5.53286906 4.60898553
8.19155778 3.14162429 4.60922957
6.79511495 5.54253684 4.63371233
10.95539853 3.13768238 4.61193784
8.18791839 7.93928550 4.60776620
1.25372871 0.73738029 4.60124161
5.41668008 7.91804882 4.64558692
9.57520582 0.74002955 4.60177501
6.81233311 3.90619873 6.90572842
5.41484872 1.52220754 6.90027209
4.01086670 3.89590991 6.87034055
8.18468455 1.52822617 6.91106128
5.39634896 6.30549150 6.94233097
15.10476493 8.74659359 6.89559378
13.69972377 6.33336178 6.87608566
12.33749789 8.73406541 6.89912248
2.64058972 1.52520927 6.89909227
12.33624573 3.92564856 6.90125812
10.95668199 1.53032199 6.90295246
9.57262439 3.92539421 6.92973704
9.57045336 8.72760655 6.89909924
8.19947514 6.32515055 6.91789296
6.80874445 8.73865868 6.90206375
10.95414847 6.32721440 6.90255241
8.79183189 3.22721690 9.20767779
8.33342465 5.60791409 9.07927426
5.62641547 5.12837334 9.42375337
5.41881526 6.70002889 9.48371668
8.38460531 5.75681816 10.04213399
5.05124266 5.89579588 9.08098835
8.80325666 3.26359107 10.26908912
6.48267382 4.07559997 10.29722318
7.83677724 4.40246103 10.82075464
--------------------------------------------------------------------------------------------------------
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 4537 (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) : 0.4233625E+04 (-0.2539469E+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 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14250.094075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006213 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859594
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407519.44336276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46060645
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00358874
eigenvalues EBANDS = 2477.47514713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.62454313 eV
energy without entropy = 4233.62813187 energy(sigma->0) = 4233.62573937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4337963E+04 (-0.3933893E+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 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14250.094075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006213 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859594
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407519.44336276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46060645
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00403438
eigenvalues EBANDS = -1860.48703195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.33808159 eV
energy without entropy = -104.33404721 energy(sigma->0) = -104.33673680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3222337E+03 (-0.3017222E+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 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14250.094075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006213 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859594
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407519.44336276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46060645
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00973384
eigenvalues EBANDS = -2182.73451680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.57179822 eV
energy without entropy = -426.58153207 energy(sigma->0) = -426.57504284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.8545996E+01 (-0.8437730E+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 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14250.094075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006213 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859594
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407519.44336276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46060645
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01366390
eigenvalues EBANDS = -2191.28444243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11779379 eV
energy without entropy = -435.13145769 energy(sigma->0) = -435.12234843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.2864354E+00 (-0.2854603E+00)
number of electron 674.0000011 magnetization 69.7905017
augmentation part 188.6772234 magnetization 54.5781895
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14250.094075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99437E+01 rms(broyden)= 0.99434E+01
rms(prec ) = 0.10010E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859594
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407519.44336276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46060645
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01403543
eigenvalues EBANDS = -2191.57124939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.40422923 eV
energy without entropy = -435.41826466 energy(sigma->0) = -435.40890770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9722
total energy-change (2. order) : 0.5622677E+02 (-0.1139682E+02)
number of electron 674.0000011 magnetization 66.4168376
augmentation part 198.5068746 magnetization 48.1400784
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.007073 electrons x Angstroem
Tr[quadrupol] -14240.990295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.055844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67538E+01 rms(broyden)= 0.67536E+01
rms(prec ) = 0.69345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
1.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59653775
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406789.49175045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.61902903
PAW double counting = 52079.56286759 -50370.85627616
entropy T*S EENTRO = -0.00005382
eigenvalues EBANDS = -2782.23303294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.17745760 eV
energy without entropy = -379.17740378 energy(sigma->0) = -379.17743966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9867
total energy-change (2. order) :-0.1134347E+03 (-0.1529486E+02)
number of electron 674.0000011 magnetization 63.2899212
augmentation part 194.6377610 magnetization 52.3294783
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.550361 electrons x Angstroem
Tr[quadrupol] -14267.114609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008861 eV
added-field ion interaction 12.555809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88741E+01 rms(broyden)= 0.88739E+01
rms(prec ) = 0.98734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8927
1.4257 0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.19933120
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407628.03989811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.23330951
PAW double counting = 57275.16316686 -55612.87229468
entropy T*S EENTRO = -0.00691655
eigenvalues EBANDS = -2009.91408047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.61216085 eV
energy without entropy = -492.60524430 energy(sigma->0) = -492.60985533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9823
total energy-change (2. order) : 0.1072175E+03 (-0.5768530E+01)
number of electron 674.0000011 magnetization 61.5253249
augmentation part 201.3895781 magnetization 46.1986067
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.842134 electrons x Angstroem
Tr[quadrupol] -14250.905864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020748 eV
added-field ion interaction -6.649192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34189E+01 rms(broyden)= 0.34187E+01
rms(prec ) = 0.42531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
1.8817 0.6273 0.3128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.98244384
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406993.01790350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.13547144
PAW double counting = 60483.72078632 -58856.37892082
entropy T*S EENTRO = 0.00227827
eigenvalues EBANDS = -2488.46408548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.39470852 eV
energy without entropy = -385.39698679 energy(sigma->0) = -385.39546794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.1592998E+03 (-0.5147832E+01)
number of electron 674.0000011 magnetization 59.1969854
augmentation part 196.5484232 magnetization 47.0024207
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 3.361363 electrons x Angstroem
Tr[quadrupol] -14255.470915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.330548 eV
added-field ion interaction 26.540118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95414E+01 rms(broyden)= 0.95411E+01
rms(prec ) = 0.13234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8466
2.2036 0.7475 0.3120 0.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.86195370
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407057.13054213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.29166128
PAW double counting = 61256.20212701 -59632.82248838
entropy T*S EENTRO = 0.00266447
eigenvalues EBANDS = -2612.72508646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -544.69448911 eV
energy without entropy = -544.69715358 energy(sigma->0) = -544.69537727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10372
total energy-change (2. order) : 0.1624156E+03 (-0.3220170E+01)
number of electron 674.0000011 magnetization 58.1400307
augmentation part 201.3052373 magnetization 42.7202272
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.675731 electrons x Angstroem
Tr[quadrupol] -14254.817797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013358 eV
added-field ion interaction -9.367588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34775E+01 rms(broyden)= 0.34771E+01
rms(prec ) = 0.37959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7496
2.1900 0.7355 0.4551 0.2483 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.27143723
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407107.94649369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.71239677
PAW double counting = 62318.05362995 -60704.85519749
entropy T*S EENTRO = -0.00138272
eigenvalues EBANDS = -2357.13845275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27884131 eV
energy without entropy = -382.27745859 energy(sigma->0) = -382.27838040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9979
total energy-change (2. order) : 0.9361106E+01 (-0.8293481E+00)
number of electron 674.0000011 magnetization 57.2736056
augmentation part 201.2715496 magnetization 40.2845171
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.222393 electrons x Angstroem
Tr[quadrupol] -14254.233156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001447 eV
added-field ion interaction -3.746544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15835E+01 rms(broyden)= 0.15834E+01
rms(prec ) = 0.17957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
2.0225 0.7382 0.7382 0.3728 0.2590 0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.90439199
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407090.24097570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.74254293
PAW double counting = 62322.67094602 -60707.49820692
entropy T*S EENTRO = 0.00308545
eigenvalues EBANDS = -2372.12474080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.91773563 eV
energy without entropy = -372.92082108 energy(sigma->0) = -372.91876411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) :-0.6868672E+01 (-0.3915416E+00)
number of electron 674.0000011 magnetization 56.3389124
augmentation part 201.0098519 magnetization 40.8548552
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.227054 electrons x Angstroem
Tr[quadrupol] -14253.027191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001508 eV
added-field ion interaction -1.792738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16154E+01 rms(broyden)= 0.16153E+01
rms(prec ) = 0.17259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6774
1.9674 0.8251 0.8251 0.4872 0.2599 0.2599 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85813663
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407078.97857723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.63930650
PAW double counting = 61913.68714861 -60292.58551225
entropy T*S EENTRO = -0.00567727
eigenvalues EBANDS = -2394.02645442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.78640802 eV
energy without entropy = -379.78073076 energy(sigma->0) = -379.78451560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) :-0.1443307E+01 (-0.1286843E+00)
number of electron 674.0000011 magnetization 53.8924005
augmentation part 200.7856108 magnetization 37.7867322
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.276736 electrons x Angstroem
Tr[quadrupol] -14252.820470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002240 eV
added-field ion interaction -12.918784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11563E+01 rms(broyden)= 0.11563E+01
rms(prec ) = 0.12123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6822
2.0168 0.8382 0.8382 0.8159 0.3110 0.3110 0.1169 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.73135877
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407093.25894411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.05998821
PAW double counting = 61860.17479362 -60237.81317799
entropy T*S EENTRO = -0.00548622
eigenvalues EBANDS = -2369.74346861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.22971493 eV
energy without entropy = -381.22422871 energy(sigma->0) = -381.22788619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10144
total energy-change (2. order) :-0.2046437E+01 (-0.5842507E-01)
number of electron 674.0000011 magnetization 50.7611748
augmentation part 200.6081182 magnetization 34.6826278
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.257681 electrons x Angstroem
Tr[quadrupol] -14253.842234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001943 eV
added-field ion interaction -17.411010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89606E+00 rms(broyden)= 0.89605E+00
rms(prec ) = 0.92981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7184
2.0979 1.0248 1.0248 0.7784 0.5969 0.3526 0.1169 0.2679 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.23943075
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407138.87835847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.31219811
PAW double counting = 61998.41879048 -60376.94282873
entropy T*S EENTRO = -0.01354862
eigenvalues EBANDS = -2319.03705681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27615190 eV
energy without entropy = -383.26260328 energy(sigma->0) = -383.27163570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10837
total energy-change (2. order) :-0.4251215E+01 (-0.9862613E-01)
number of electron 674.0000011 magnetization 47.6357499
augmentation part 200.4195478 magnetization 31.9834586
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.258320 electrons x Angstroem
Tr[quadrupol] -14255.091742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001952 eV
added-field ion interaction -20.537129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82000E+00 rms(broyden)= 0.81997E+00
rms(prec ) = 0.86037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7243
2.1059 1.2483 1.2483 0.6921 0.6921 0.1169 0.3577 0.2883 0.2883 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.11330230
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407186.63800336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.55808082
PAW double counting = 62036.45022591 -60415.25662108
entropy T*S EENTRO = -0.00375368
eigenvalues EBANDS = -2269.37581969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.52736738 eV
energy without entropy = -387.52361370 energy(sigma->0) = -387.52611616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11247
total energy-change (2. order) :-0.3912653E+01 (-0.1192487E+00)
number of electron 674.0000011 magnetization 43.9025077
augmentation part 200.2286640 magnetization 29.0432955
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.157602 electrons x Angstroem
Tr[quadrupol] -14256.828897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000727 eV
added-field ion interaction -4.535934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70079E+00 rms(broyden)= 0.70077E+00
rms(prec ) = 0.72863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
2.1191 2.1191 1.0612 0.6650 0.6650 0.6600 0.1169 0.3431 0.2037 0.2665
0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.11572275
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407221.97183738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.40816746
PAW double counting = 61958.30837477 -60336.54834256
entropy T*S EENTRO = -0.00912882
eigenvalues EBANDS = -2252.36819750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.44001990 eV
energy without entropy = -391.43089107 energy(sigma->0) = -391.43697696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11758
total energy-change (2. order) :-0.5535264E+01 (-0.1756693E+00)
number of electron 674.0000011 magnetization 39.1207700
augmentation part 200.1222187 magnetization 25.5001963
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.150961 electrons x Angstroem
Tr[quadrupol] -14257.381403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000667 eV
added-field ion interaction -7.948101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69850E+00 rms(broyden)= 0.69849E+00
rms(prec ) = 0.73393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8285
2.5680 2.5680 0.9114 0.9114 0.7356 0.7356 0.1169 0.3424 0.3424 0.2746
0.2046 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.70361542
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407241.94583243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.94319436
PAW double counting = 61786.32247799 -60163.32954700
entropy T*S EENTRO = -0.00984483
eigenvalues EBANDS = -2232.28456887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.97528396 eV
energy without entropy = -396.96543913 energy(sigma->0) = -396.97200235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12299
total energy-change (2. order) :-0.5422655E+01 (-0.2539044E+00)
number of electron 674.0000011 magnetization 35.0789057
augmentation part 200.0785529 magnetization 23.1772692
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.126020 electrons x Angstroem
Tr[quadrupol] -14257.923571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -7.762965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67992E+00 rms(broyden)= 0.67991E+00
rms(prec ) = 0.71490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8618
3.2706 2.5476 1.0498 1.0498 0.6952 0.6952 0.4453 0.3717 0.1169 0.2802
0.2638 0.2013 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.88895398
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407249.66665559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.57866821
PAW double counting = 61593.20260983 -59968.92076708
entropy T*S EENTRO = -0.01277154
eigenvalues EBANDS = -2228.09319857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.39793937 eV
energy without entropy = -402.38516784 energy(sigma->0) = -402.39368219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11803
total energy-change (2. order) :-0.3721419E+01 (-0.1618327E+00)
number of electron 674.0000011 magnetization 30.7957329
augmentation part 200.0812110 magnetization 20.4535935
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.011629 electrons x Angstroem
Tr[quadrupol] -14258.435501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.195900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62295E+00 rms(broyden)= 0.62294E+00
rms(prec ) = 0.67080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9045
4.1989 2.3150 1.1804 1.1804 0.6915 0.6915 0.6059 0.4061 0.1169 0.3340
0.2678 0.2678 0.2032 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45647899
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407247.34879732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.02744714
PAW double counting = 61515.88337313 -59891.27257144
entropy T*S EENTRO = -0.01456883
eigenvalues EBANDS = -2239.47594120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.11935813 eV
energy without entropy = -406.10478931 energy(sigma->0) = -406.11450186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11764
total energy-change (2. order) :-0.3433443E+01 (-0.1371265E+00)
number of electron 674.0000011 magnetization 26.0074807
augmentation part 200.0340685 magnetization 17.0097418
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.066621 electrons x Angstroem
Tr[quadrupol] -14258.516182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -2.513731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50731E+00 rms(broyden)= 0.50730E+00
rms(prec ) = 0.52396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0487
6.2543 2.0781 1.4063 1.4063 0.7764 0.7764 0.7235 0.5494 0.1169 0.3641
0.3408 0.2655 0.2655 0.2048 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13852189
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407238.99064245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.24742110
PAW double counting = 61550.48131265 -59926.47316161
entropy T*S EENTRO = -0.00661452
eigenvalues EBANDS = -2245.57485923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55280076 eV
energy without entropy = -409.54618624 energy(sigma->0) = -409.55059592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11986
total energy-change (2. order) :-0.2732380E+01 (-0.1190899E+00)
number of electron 674.0000011 magnetization 22.1242294
augmentation part 200.0338004 magnetization 15.0801576
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.064673 electrons x Angstroem
Tr[quadrupol] -14258.408614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -2.633183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50802E+00 rms(broyden)= 0.50801E+00
rms(prec ) = 0.52651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
7.7558 1.9342 1.5824 1.5824 0.8151 0.8151 0.7234 0.5875 0.3774 0.1169
0.3316 0.2813 0.2524 0.2382 0.2024 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.01907741
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407219.32069900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81701970
PAW double counting = 61592.29976040 -59969.30267777
entropy T*S EENTRO = -0.02770299
eigenvalues EBANDS = -2264.39517952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.28518037 eV
energy without entropy = -412.25747738 energy(sigma->0) = -412.27594604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11209
total energy-change (2. order) :-0.1397302E+01 (-0.5112410E-01)
number of electron 674.0000011 magnetization 20.8820608
augmentation part 200.0576974 magnetization 15.8069271
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.053122 electrons x Angstroem
Tr[quadrupol] -14258.171502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -2.321388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53283E+00 rms(broyden)= 0.53282E+00
rms(prec ) = 0.55714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0517
7.7997 1.9346 1.5874 1.5874 0.8176 0.8176 0.7188 0.5896 0.3772 0.1169
0.3306 0.2827 0.2508 0.2386 0.2023 0.2023 0.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33091289
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407197.87085915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38526094
PAW double counting = 61603.38878714 -59981.09654178
entropy T*S EENTRO = -0.02857829
eigenvalues EBANDS = -2285.41668552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68248238 eV
energy without entropy = -413.65390409 energy(sigma->0) = -413.67295628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) :-0.6986049E+00 (-0.7152133E-02)
number of electron 674.0000011 magnetization 21.2996447
augmentation part 200.0695625 magnetization 16.8611138
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.047264 electrons x Angstroem
Tr[quadrupol] -14258.088928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -2.065391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52987E+00 rms(broyden)= 0.52987E+00
rms(prec ) = 0.55738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
7.6602 1.8806 1.5924 1.5924 0.8080 0.8080 0.4831 0.7344 0.5902 0.3856
0.1169 0.3213 0.3213 0.2608 0.2608 0.2028 0.2028 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58692668
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407190.69558202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.65390793
PAW double counting = 61591.02606208 -59968.79741302
entropy T*S EENTRO = -0.02455890
eigenvalues EBANDS = -2292.75565138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38108724 eV
energy without entropy = -414.35652834 energy(sigma->0) = -414.37290094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10422
total energy-change (2. order) : 0.1729243E-01 (-0.1149224E-02)
number of electron 674.0000011 magnetization 22.4459202
augmentation part 200.0743223 magnetization 17.7791766
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.049086 electrons x Angstroem
Tr[quadrupol] -14258.124786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -2.145012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52221E+00 rms(broyden)= 0.52221E+00
rms(prec ) = 0.54923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0342
7.6839 1.7650 1.6696 1.6696 1.2868 0.8113 0.8113 0.7262 0.5752 0.1169
0.3845 0.3645 0.3645 0.2972 0.2772 0.2629 0.2047 0.2013 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50730048
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407192.44932759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66924261
PAW double counting = 61599.87741987 -59977.69789159
entropy T*S EENTRO = -0.02653866
eigenvalues EBANDS = -2290.86922133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36379481 eV
energy without entropy = -414.33725616 energy(sigma->0) = -414.35494859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10414
total energy-change (2. order) : 0.1670563E+00 (-0.1541877E-02)
number of electron 674.0000011 magnetization 24.8401846
augmentation part 200.0897723 magnetization 19.5166379
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.051208 electrons x Angstroem
Tr[quadrupol] -14258.140382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -2.237730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51155E+00 rms(broyden)= 0.51155E+00
rms(prec ) = 0.54123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
7.4915 2.6486 1.7799 1.7799 1.6294 0.8209 0.8209 0.6986 0.5543 0.5163
0.5163 0.3771 0.1169 0.3322 0.2877 0.2613 0.2613 0.2040 0.2018 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41457697
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407193.86516063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84745249
PAW double counting = 61618.71135203 -59996.63536521
entropy T*S EENTRO = -0.02965302
eigenvalues EBANDS = -2289.26516253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19673848 eV
energy without entropy = -414.16708547 energy(sigma->0) = -414.18685415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11274
total energy-change (2. order) : 0.2169622E+00 (-0.3864777E-02)
number of electron 674.0000011 magnetization 29.2201653
augmentation part 200.1061484 magnetization 22.4796320
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.057553 electrons x Angstroem
Tr[quadrupol] -14258.099936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -2.515019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46738E+00 rms(broyden)= 0.46738E+00
rms(prec ) = 0.49490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
7.2622 4.3124 1.8473 1.8473 1.5708 0.8446 0.8446 0.6178 0.6178 0.6594
0.5897 0.1169 0.3879 0.3298 0.3298 0.2681 0.2681 0.2604 0.2042 0.2016
0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13726772
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407194.47254718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13679975
PAW double counting = 61642.80743228 -60020.79152461
entropy T*S EENTRO = -0.02670927
eigenvalues EBANDS = -2288.39571637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97977628 eV
energy without entropy = -413.95306701 energy(sigma->0) = -413.97087319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13075
total energy-change (2. order) : 0.2815534E+00 (-0.9962297E-02)
number of electron 674.0000011 magnetization 31.9473043
augmentation part 200.1250438 magnetization 23.1368857
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.078829 electrons x Angstroem
Tr[quadrupol] -14257.884436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction -3.679956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47815E+00 rms(broyden)= 0.47814E+00
rms(prec ) = 0.49505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
6.9480 5.6568 1.9214 1.9214 1.4825 0.8574 0.8574 0.6528 0.6528 0.6218
0.6218 0.4105 0.3711 0.3711 0.1169 0.2940 0.2668 0.2668 0.2380 0.2040
0.2018 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97224514
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407190.82462497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.67545040
PAW double counting = 61681.03467828 -60059.13361581
entropy T*S EENTRO = -0.01073795
eigenvalues EBANDS = -2291.03683937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69822288 eV
energy without entropy = -413.68748493 energy(sigma->0) = -413.69464357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) : 0.1431255E+00 (-0.3744146E-02)
number of electron 674.0000011 magnetization 29.3101263
augmentation part 200.1454328 magnetization 19.7238099
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.085545 electrons x Angstroem
Tr[quadrupol] -14257.762760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction -3.993484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57353E+00 rms(broyden)= 0.57352E+00
rms(prec ) = 0.59184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0778
7.5650 4.1440 1.8643 1.8643 1.5679 0.8664 0.8664 0.5242 0.6644 0.6644
0.6390 0.5570 0.5081 0.1169 0.3618 0.3618 0.2971 0.2651 0.2651 0.2472
0.2041 0.2017 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.65868461
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407187.34974092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00800619
PAW double counting = 61712.23338378 -60090.53676506
entropy T*S EENTRO = -0.00841578
eigenvalues EBANDS = -2294.18547160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55509739 eV
energy without entropy = -413.54668161 energy(sigma->0) = -413.55229213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10870
total energy-change (2. order) :-0.4397078E+00 (-0.2685901E-02)
number of electron 674.0000011 magnetization 20.8967532
augmentation part 200.1274222 magnetization 12.0413709
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.079866 electrons x Angstroem
Tr[quadrupol] -14257.753432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -3.728379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50617E+00 rms(broyden)= 0.50617E+00
rms(prec ) = 0.52391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
10.2031 2.3308 2.3308 1.8350 1.7600 1.7600 0.9241 0.9241 0.7228 0.7228
0.6290 0.5931 0.5931 0.1169 0.3643 0.3602 0.3038 0.2647 0.2647 0.2550
0.2041 0.2017 0.1726 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92381709
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407185.97773969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41708518
PAW double counting = 61682.61804243 -60060.74339744
entropy T*S EENTRO = -0.01089617
eigenvalues EBANDS = -2295.84693793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99480514 eV
energy without entropy = -413.98390897 energy(sigma->0) = -413.99117308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15017
total energy-change (2. order) :-0.6714930E+00 (-0.2891620E-01)
number of electron 674.0000011 magnetization 11.4409835
augmentation part 200.0893200 magnetization 6.2914134
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.055369 electrons x Angstroem
Tr[quadrupol] -14257.320882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -2.254381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54399E+00 rms(broyden)= 0.54397E+00
rms(prec ) = 0.55166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
13.6754 2.6753 2.6753 1.9020 1.7670 1.7670 1.0205 1.0205 0.7497 0.7497
0.6002 0.5751 0.5751 0.3814 0.3814 0.1169 0.3133 0.3133 0.2632 0.2632
0.2558 0.1726 0.2041 0.2018 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39791235
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407162.65845627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33736197
PAW double counting = 61598.61298178 -59976.45020157
entropy T*S EENTRO = -0.02990253
eigenvalues EBANDS = -2320.50121528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66629814 eV
energy without entropy = -414.63639561 energy(sigma->0) = -414.65633063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15136
total energy-change (2. order) :-0.8376066E+00 (-0.3063917E-01)
number of electron 674.0000011 magnetization 6.1210848
augmentation part 200.0904441 magnetization 4.3532479
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.037481 electrons x Angstroem
Tr[quadrupol] -14256.556361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.190582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45472E+00 rms(broyden)= 0.45469E+00
rms(prec ) = 0.45973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
15.8310 2.7136 2.7136 1.8802 1.7480 1.7480 1.0460 1.0460 0.7435 0.7435
0.5642 0.5642 0.5720 0.4106 0.4106 0.1169 0.3144 0.3144 0.2650 0.2650
0.2618 0.2327 0.2041 0.2017 0.1726 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46175967
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407127.95311854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18494495
PAW double counting = 61536.14256779 -59914.07870686
entropy T*S EENTRO = 0.01427012
eigenvalues EBANDS = -2355.90084326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50390474 eV
energy without entropy = -415.51817486 energy(sigma->0) = -415.50866145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12605
total energy-change (2. order) :-0.5172134E+00 (-0.7867644E-02)
number of electron 674.0000011 magnetization 6.7220540
augmentation part 200.1248913 magnetization 5.6682310
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.021843 electrons x Angstroem
Tr[quadrupol] -14256.199380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.628671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27164E+00 rms(broyden)= 0.27163E+00
rms(prec ) = 0.27939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
15.5184 2.6942 2.6942 1.8472 1.7510 1.7510 1.0370 1.0370 0.7344 0.7344
0.5840 0.5840 0.5831 0.3862 0.3862 0.1169 0.2812 0.2812 0.3127 0.3127
0.2629 0.2629 0.2553 0.2041 0.2018 0.1726 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02369778
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407111.85216806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53640430
PAW double counting = 61513.92816342 -59892.03045633
entropy T*S EENTRO = 0.00985995
eigenvalues EBANDS = -2372.26184064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02111818 eV
energy without entropy = -416.03097813 energy(sigma->0) = -416.02440483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) :-0.3025540E-01 (-0.5335392E-03)
number of electron 674.0000011 magnetization 8.0594365
augmentation part 200.1259791 magnetization 6.9300041
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.019987 electrons x Angstroem
Tr[quadrupol] -14256.137461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.515608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25735E+00 rms(broyden)= 0.25735E+00
rms(prec ) = 0.26551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
15.5941 2.7908 2.7908 1.9184 1.9184 1.6570 0.9856 0.9856 0.7898 0.7898
0.7421 0.7421 0.6085 0.5673 0.5673 0.3970 0.3970 0.1169 0.3237 0.3237
0.2830 0.2646 0.2646 0.2497 0.2041 0.2017 0.1726 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13676339
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407110.17805136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51524841
PAW double counting = 61525.63842779 -59903.77876586
entropy T*S EENTRO = 0.01061359
eigenvalues EBANDS = -2374.02083094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05137358 eV
energy without entropy = -416.06198718 energy(sigma->0) = -416.05491145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12048
total energy-change (2. order) :-0.1632653E+00 (-0.2525777E-02)
number of electron 674.0000011 magnetization 6.2008529
augmentation part 200.1295603 magnetization 4.9255566
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.026340 electrons x Angstroem
Tr[quadrupol] -14255.796729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.600922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29539E+00 rms(broyden)= 0.29539E+00
rms(prec ) = 0.30654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
17.6164 2.7905 2.7905 2.1598 2.1598 1.5089 1.0579 1.0579 0.9410 0.9410
0.7610 0.7610 0.5943 0.5211 0.5211 0.4801 0.1169 0.3855 0.3334 0.3334
0.2944 0.2646 0.2646 0.2517 0.1726 0.2041 0.2017 0.1946 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05144113
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407098.90566194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32612528
PAW double counting = 61561.22863648 -59939.55691514
entropy T*S EENTRO = 0.01314320
eigenvalues EBANDS = -2384.99662930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21463888 eV
energy without entropy = -416.22778209 energy(sigma->0) = -416.21901995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13282
total energy-change (2. order) :-0.3530660E+00 (-0.4891220E-02)
number of electron 674.0000011 magnetization 2.5057469
augmentation part 200.1698056 magnetization 1.5240027
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.035999 electrons x Angstroem
Tr[quadrupol] -14254.826708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -0.499047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18119E+00 rms(broyden)= 0.18118E+00
rms(prec ) = 0.18907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
20.4040 2.6176 2.6176 2.3550 2.3550 1.4120 1.2106 1.2106 0.9505 0.9505
0.7356 0.7356 0.5427 0.5427 0.5689 0.5689 0.4291 0.1169 0.3789 0.3413
0.3248 0.2946 0.2640 0.2640 0.2521 0.2041 0.2017 0.1935 0.1726 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15329802
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407062.73571633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73257390
PAW double counting = 61603.64640701 -59982.47974584
entropy T*S EENTRO = 0.00851056
eigenvalues EBANDS = -2420.51825358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56770487 eV
energy without entropy = -416.57621542 energy(sigma->0) = -416.57054172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13428
total energy-change (2. order) :-0.2894267E+00 (-0.5135150E-02)
number of electron 674.0000011 magnetization 0.2673950
augmentation part 200.2222571 magnetization 0.0478279
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.004030 electrons x Angstroem
Tr[quadrupol] -14253.955977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.200151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15478E+00 rms(broyden)= 0.15477E+00
rms(prec ) = 0.18725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
21.7101 2.5389 2.5389 2.4515 2.4515 1.3780 1.3258 1.3258 0.8997 0.8997
0.7253 0.7253 0.6236 0.6236 0.5602 0.5602 0.4724 0.1169 0.3782 0.3550
0.3325 0.3068 0.2653 0.2653 0.2535 0.2535 0.2041 0.2017 0.1931 0.1726
0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45223132
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407030.12827874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21727182
PAW double counting = 61612.43890819 -59991.64179935
entropy T*S EENTRO = 0.00115267
eigenvalues EBANDS = -2452.82183885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85713154 eV
energy without entropy = -416.85828421 energy(sigma->0) = -416.85751576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11671
total energy-change (2. order) :-0.2469701E-01 (-0.1877702E-02)
number of electron 674.0000011 magnetization 0.2836878
augmentation part 200.2400014 magnetization 0.5910439
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.022713 electrons x Angstroem
Tr[quadrupol] -14253.426518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.466934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16339E+00 rms(broyden)= 0.16339E+00
rms(prec ) = 0.19343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
21.6727 2.5441 2.5441 2.4771 2.4771 1.3991 1.3497 1.3497 0.8573 0.8573
0.7126 0.7126 0.7071 0.7071 0.5164 0.5164 0.4151 0.4151 0.1169 0.3951
0.3322 0.3154 0.3154 0.2972 0.2641 0.2641 0.2517 0.2041 0.2017 0.1934
0.1726 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.11930249
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407010.17631673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09954040
PAW double counting = 61604.15113081 -59983.34254754
entropy T*S EENTRO = 0.00062898
eigenvalues EBANDS = -2474.35878835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88182855 eV
energy without entropy = -416.88245753 energy(sigma->0) = -416.88203821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.7562388E-01 (-0.5710578E-03)
number of electron 674.0000011 magnetization 0.6415975
augmentation part 200.2311350 magnetization 0.9577542
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.015587 electrons x Angstroem
Tr[quadrupol] -14253.094954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.099717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11393E+00 rms(broyden)= 0.11392E+00
rms(prec ) = 0.12463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
22.0285 2.6312 2.6312 2.5416 2.5416 1.4052 1.4052 1.3366 0.8492 0.8492
0.9121 0.9121 0.7467 0.7467 0.5896 0.5166 0.5166 0.5297 0.4273 0.1169
0.3737 0.3336 0.3336 0.2969 0.2642 0.2642 0.2521 0.2521 0.2041 0.2017
0.1932 0.1726 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75209343
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -407002.81413162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01518679
PAW double counting = 61604.46697408 -59983.52446912
entropy T*S EENTRO = 0.00098670
eigenvalues EBANDS = -2481.47931408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95745243 eV
energy without entropy = -416.95843913 energy(sigma->0) = -416.95778133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11852
total energy-change (2. order) :-0.2313299E+00 (-0.1417158E-02)
number of electron 674.0000011 magnetization 0.6520606
augmentation part 200.2130311 magnetization 0.8877230
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.009028 electrons x Angstroem
Tr[quadrupol] -14252.501371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.663845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77743E-01 rms(broyden)= 0.77740E-01
rms(prec ) = 0.83370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
22.5673 2.7789 2.7789 2.5361 2.5361 1.4601 1.4601 1.1695 1.1695 0.9668
0.9668 0.7346 0.7346 0.6722 0.6722 0.6109 0.5207 0.5207 0.5003 0.1169
0.3840 0.3457 0.3302 0.3302 0.2867 0.2639 0.2639 0.2542 0.2503 0.2041
0.2017 0.1932 0.1726 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98853558
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406989.37698875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76036417
PAW double counting = 61613.26032323 -59992.17661134
entropy T*S EENTRO = 0.00054040
eigenvalues EBANDS = -2493.27016707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18878238 eV
energy without entropy = -417.18932278 energy(sigma->0) = -417.18896251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11173
total energy-change (2. order) :-0.6610822E-01 (-0.6798479E-03)
number of electron 674.0000011 magnetization 0.3897540
augmentation part 200.2108437 magnetization 0.6046719
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.015876 electrons x Angstroem
Tr[quadrupol] -14252.167215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.120052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84018E-01 rms(broyden)= 0.84017E-01
rms(prec ) = 0.89200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
22.9579 2.5295 2.5295 2.8722 2.6627 1.6606 1.6606 1.1123 1.1123 0.9943
0.9943 0.7590 0.7590 0.7186 0.7186 0.6063 0.5182 0.5182 0.4896 0.1169
0.3940 0.3771 0.3351 0.3351 0.2915 0.2628 0.2628 0.2640 0.2504 0.2041
0.2017 0.1931 0.1992 0.1726 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53232414
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406979.46395301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65882275
PAW double counting = 61616.22684117 -59995.11278764
entropy T*S EENTRO = -0.00016699
eigenvalues EBANDS = -2502.72119241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25489060 eV
energy without entropy = -417.25472361 energy(sigma->0) = -417.25483494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) : 0.6437481E-02 (-0.2834086E-03)
number of electron 674.0000011 magnetization 0.2051833
augmentation part 200.2116792 magnetization 0.4460083
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.017738 electrons x Angstroem
Tr[quadrupol] -14251.954105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.198555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70618E-01 rms(broyden)= 0.70617E-01
rms(prec ) = 0.72848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
23.1394 3.1179 2.5259 2.5259 2.1607 2.1607 1.6567 1.2145 1.2145 0.9585
0.9585 0.7424 0.7424 0.7640 0.7640 0.5181 0.5181 0.5798 0.5196 0.5196
0.1169 0.3920 0.3443 0.3443 0.3157 0.2907 0.2643 0.2643 0.2522 0.2492
0.2041 0.2017 0.1932 0.1726 0.1733 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45381919
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406972.66207735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64318295
PAW double counting = 61609.80855821 -59988.62975742
entropy T*S EENTRO = -0.00006309
eigenvalues EBANDS = -2509.48733700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24845312 eV
energy without entropy = -417.24839003 energy(sigma->0) = -417.24843209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.2176920E-01 (-0.2178551E-03)
number of electron 674.0000011 magnetization 0.2203090
augmentation part 200.2088867 magnetization 0.4630002
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.026787 electrons x Angstroem
Tr[quadrupol] -14251.780388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.730004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58417E-01 rms(broyden)= 0.58416E-01
rms(prec ) = 0.63147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4259
23.2097 3.3954 2.5296 2.5296 2.4584 2.4584 1.3315 1.3315 1.3673 0.9419
0.9419 0.8116 0.8116 0.7691 0.7691 0.6173 0.6173 0.5216 0.5216 0.5288
0.4113 0.1169 0.3721 0.3330 0.3330 0.2947 0.2947 0.2641 0.2641 0.2524
0.2484 0.2041 0.2017 0.1932 0.1726 0.1734 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92235844
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406968.29645811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63322850
PAW double counting = 61595.96520495 -59974.63297311
entropy T*S EENTRO = 0.00012605
eigenvalues EBANDS = -2513.48693043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27022232 eV
energy without entropy = -417.27034837 energy(sigma->0) = -417.27026434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11729
total energy-change (2. order) :-0.4783659E-01 (-0.4510449E-03)
number of electron 674.0000011 magnetization 0.4447807
augmentation part 200.2028056 magnetization 0.6168638
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.041628 electrons x Angstroem
Tr[quadrupol] -14251.497892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction -2.564299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55407E-01 rms(broyden)= 0.55406E-01
rms(prec ) = 0.66663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
23.1325 4.5314 2.5288 2.5288 2.3005 2.3005 1.4177 1.4177 1.4347 1.0816
1.0816 0.7889 0.7889 0.7794 0.7794 0.6242 0.6242 0.5159 0.5159 0.5605
0.5605 0.1169 0.3948 0.3514 0.3514 0.3227 0.2947 0.2641 0.2641 0.2726
0.2522 0.2465 0.2041 0.2017 0.1932 0.1726 0.1734 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.08803368
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406961.35614016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60108674
PAW double counting = 61583.84457351 -59962.35412326
entropy T*S EENTRO = 0.00010545
eigenvalues EBANDS = -2519.76681626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31805891 eV
energy without entropy = -417.31816435 energy(sigma->0) = -417.31809406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12735
total energy-change (2. order) :-0.4517734E-01 (-0.1171670E-02)
number of electron 674.0000011 magnetization 0.5020529
augmentation part 200.2040460 magnetization 0.5487285
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.057801 electrons x Angstroem
Tr[quadrupol] -14251.042932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -3.215659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40189E-01 rms(broyden)= 0.40188E-01
rms(prec ) = 0.45557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
23.1343 6.0399 2.5228 2.5228 2.2786 2.2786 2.0459 1.3405 1.3405 1.1973
1.1973 0.8086 0.8086 0.7852 0.7852 0.6501 0.6501 0.6176 0.5163 0.5163
0.5458 0.4562 0.1169 0.3830 0.3459 0.3459 0.3188 0.2908 0.2640 0.2640
0.2687 0.2519 0.2455 0.2041 0.2017 0.1932 0.1726 0.1734 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.43662613
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406947.42170391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51780675
PAW double counting = 61595.12333182 -59973.71024818
entropy T*S EENTRO = -0.00028141
eigenvalues EBANDS = -2532.93398884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36323625 eV
energy without entropy = -417.36295485 energy(sigma->0) = -417.36314245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12329
total energy-change (2. order) :-0.1238494E+00 (-0.8824723E-03)
number of electron 674.0000011 magnetization 0.3137991
augmentation part 200.2111172 magnetization 0.2865689
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.071859 electrons x Angstroem
Tr[quadrupol] -14250.724306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -3.783377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34109E-01 rms(broyden)= 0.34108E-01
rms(prec ) = 0.36755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
23.3555 7.6512 2.5234 2.5234 2.4587 2.4587 2.2816 1.2329 1.2329 1.2887
1.2887 0.8373 0.8373 0.7797 0.7797 0.6450 0.6450 0.6455 0.5215 0.5215
0.5597 0.5597 0.1169 0.3934 0.3605 0.3406 0.3406 0.3116 0.2930 0.2644
0.2644 0.2637 0.2521 0.2458 0.2041 0.2017 0.1932 0.1726 0.1734 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86885479
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406937.62102083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36318247
PAW double counting = 61604.68940556 -59983.38929224
entropy T*S EENTRO = -0.00022653
eigenvalues EBANDS = -2542.02321029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48708567 eV
energy without entropy = -417.48685914 energy(sigma->0) = -417.48701016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11455
total energy-change (2. order) :-0.1471957E+00 (-0.3088730E-03)
number of electron 674.0000011 magnetization 0.1357198
augmentation part 200.2169390 magnetization 0.1059040
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.087297 electrons x Angstroem
Tr[quadrupol] -14250.615973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction -4.075262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27669E-01 rms(broyden)= 0.27668E-01
rms(prec ) = 0.33691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
23.6263 9.1469 2.5249 2.5249 2.5316 2.5316 2.3501 1.3051 1.3051 1.2280
1.2280 0.8780 0.8780 0.7703 0.7703 0.7009 0.7009 0.6616 0.5775 0.5775
0.5197 0.5197 0.4650 0.3941 0.1169 0.3494 0.3494 0.3185 0.2978 0.2819
0.2638 0.2638 0.2621 0.2514 0.2447 0.2041 0.2017 0.1932 0.1726 0.1734
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.57689812
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406933.77559522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21001083
PAW double counting = 61606.70782050 -59985.47472542
entropy T*S EENTRO = -0.00022937
eigenvalues EBANDS = -2545.50368223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63428139 eV
energy without entropy = -417.63405202 energy(sigma->0) = -417.63420493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10772
total energy-change (2. order) :-0.8018611E-01 (-0.8692119E-04)
number of electron 674.0000011 magnetization 0.0268816
augmentation part 200.2183395 magnetization 0.0165709
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.092383 electrons x Angstroem
Tr[quadrupol] -14250.596081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000250 eV
added-field ion interaction -4.037040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16584E-01 rms(broyden)= 0.16583E-01
rms(prec ) = 0.19361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
23.7666 10.1166 2.5257 2.5257 2.5411 2.5411 2.3680 1.3201 1.3201 1.2159
1.2159 0.9442 0.9442 0.7676 0.7676 0.7200 0.7200 0.6803 0.6371 0.6371
0.5193 0.5193 0.5055 0.4067 0.1169 0.3503 0.3503 0.3427 0.3171 0.2932
0.2041 0.2017 0.2644 0.2644 0.2686 0.2539 0.2502 0.2442 0.1932 0.1726
0.1734 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61509312
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406932.88326245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13059036
PAW double counting = 61607.11097827 -59985.91009667
entropy T*S EENTRO = -0.00014277
eigenvalues EBANDS = -2546.40284876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71446750 eV
energy without entropy = -417.71432473 energy(sigma->0) = -417.71441991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10546
total energy-change (2. order) :-0.3620384E-01 (-0.3801250E-04)
number of electron 674.0000011 magnetization 0.0218262
augmentation part 200.2159447 magnetization 0.0233576
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.095869 electrons x Angstroem
Tr[quadrupol] -14250.620747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000269 eV
added-field ion interaction -3.903338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12931E-01 rms(broyden)= 0.12930E-01
rms(prec ) = 0.14085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
23.7621 10.5873 2.5261 2.5261 2.4845 2.4845 2.3154 1.5604 1.1808 1.1808
1.2313 1.1171 1.1171 0.7675 0.7675 0.8169 0.7218 0.7218 0.6580 0.6580
0.5197 0.5197 0.4847 0.4847 0.1169 0.3810 0.3651 0.3461 0.3242 0.3181
0.2905 0.2641 0.2641 0.2674 0.2041 0.2017 0.2522 0.2472 0.2407 0.1932
0.1726 0.1734 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.74877602
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406933.51558556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10415215
PAW double counting = 61605.54323547 -59984.33268383
entropy T*S EENTRO = -0.00027294
eigenvalues EBANDS = -2545.92351406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75067134 eV
energy without entropy = -417.75039840 energy(sigma->0) = -417.75058036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10385
total energy-change (2. order) :-0.8203745E-02 (-0.1675962E-04)
number of electron 674.0000011 magnetization -0.0111418
augmentation part 200.2132619 magnetization -0.0115662
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.101116 electrons x Angstroem
Tr[quadrupol] -14250.669077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction -3.815289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89141E-02 rms(broyden)= 0.89140E-02
rms(prec ) = 0.98270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
23.8283 10.8890 2.5263 2.5263 2.4696 2.4696 2.2383 2.2383 1.1728 1.1728
1.2142 1.2142 1.1151 0.7696 0.7696 0.8126 0.7417 0.7417 0.6763 0.6763
0.5200 0.5200 0.5169 0.5169 0.4194 0.1169 0.3888 0.3586 0.3447 0.3217
0.3111 0.2916 0.2641 0.2641 0.2669 0.2041 0.2017 0.2520 0.2469 0.2402
0.1932 0.1726 0.1734 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83679542
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406935.09543898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11138377
PAW double counting = 61602.96748161 -59981.72457345
entropy T*S EENTRO = -0.00022596
eigenvalues EBANDS = -2544.47951890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75887509 eV
energy without entropy = -417.75864913 energy(sigma->0) = -417.75879977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10035
total energy-change (2. order) :-0.3305714E-02 (-0.1121530E-04)
number of electron 674.0000011 magnetization -0.0402067
augmentation part 200.2114739 magnetization -0.0345881
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.106432 electrons x Angstroem
Tr[quadrupol] -14250.717582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -3.698315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46707E-02 rms(broyden)= 0.46703E-02
rms(prec ) = 0.54977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
23.7314 11.0350 2.5075 2.5075 2.7443 2.0896 2.0896 1.4747 1.0316 1.0316
0.9641 0.9641 0.8004 0.8004 0.8275 0.6556 0.6556 0.4842 0.4842 0.5938
0.4822 0.3855 0.3517 0.3517 0.1541 0.3281 0.3187 0.1660 0.1708 0.1733
0.2058 0.2017 0.1931 0.3009 0.2904 0.2653 0.2403 0.2533 0.2533 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.95373687
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406936.63189416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12235108
PAW double counting = 61599.87055373 -59978.59458894
entropy T*S EENTRO = -0.00020746
eigenvalues EBANDS = -2543.10735333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76218080 eV
energy without entropy = -417.76197334 energy(sigma->0) = -417.76211165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9935
total energy-change (2. order) :-0.1608230E-02 (-0.8991513E-05)
number of electron 674.0000011 magnetization -0.0169261
augmentation part 200.2095504 magnetization -0.0037942
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.110290 electrons x Angstroem
Tr[quadrupol] -14250.769490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction -3.503325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50062E-02 rms(broyden)= 0.50059E-02
rms(prec ) = 0.57325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
23.6499 11.3042 2.4953 2.4953 2.7476 2.1182 2.1182 1.4382 0.9803 0.9803
1.0552 1.0552 1.0280 0.7864 0.7864 0.6417 0.6417 0.6578 0.4888 0.4888
0.4923 0.4076 0.4012 0.3459 0.3459 0.3197 0.3197 0.1565 0.1661 0.1705
0.1733 0.2058 0.2014 0.1930 0.2894 0.2894 0.2644 0.2582 0.2405 0.2518
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14870225
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406938.17534348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13450412
PAW double counting = 61596.84377442 -59975.53270473
entropy T*S EENTRO = -0.00013892
eigenvalues EBANDS = -2541.80780409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76378903 eV
energy without entropy = -417.76365011 energy(sigma->0) = -417.76374272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7393
total energy-change (2. order) :-0.1215352E-02 (-0.2381168E-05)
number of electron 674.0000011 magnetization 0.0201222
augmentation part 200.2094139 magnetization 0.0279486
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.112528 electrons x Angstroem
Tr[quadrupol] -14250.793088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction -3.238670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30472E-02 rms(broyden)= 0.30471E-02
rms(prec ) = 0.35689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
23.5836 11.5230 2.4856 2.4856 2.7301 2.1488 2.1488 1.4624 1.4624 1.0332
1.0332 1.0036 1.0036 0.7799 0.7799 0.7646 0.6734 0.6734 0.4871 0.4871
0.5361 0.4810 0.3892 0.3579 0.3579 0.3229 0.3229 0.1572 0.1662 0.1705
0.1733 0.2058 0.2014 0.1930 0.3069 0.2926 0.2662 0.2403 0.2596 0.2528
0.2528 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.41334281
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406938.52385395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13442870
PAW double counting = 61597.12621013 -59975.81540814
entropy T*S EENTRO = -0.00014307
eigenvalues EBANDS = -2541.72480227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76500438 eV
energy without entropy = -417.76486131 energy(sigma->0) = -417.76495669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7114
total energy-change (2. order) :-0.9262247E-03 (-0.1910403E-05)
number of electron 674.0000011 magnetization 0.0036575
augmentation part 200.2090386 magnetization 0.0017415
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.115076 electrons x Angstroem
Tr[quadrupol] -14250.841458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction -2.625309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19303E-02 rms(broyden)= 0.19301E-02
rms(prec ) = 0.20753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5290
23.6595 11.5411 2.4837 2.4837 2.7200 2.1623 2.1623 1.5866 1.5866 1.0353
1.0353 0.9833 0.9257 0.9257 0.7691 0.7691 0.6774 0.6774 0.4915 0.4915
0.5084 0.5084 0.4534 0.3886 0.3596 0.3420 0.1558 0.3285 0.3186 0.1662
0.1708 0.1733 0.3037 0.2919 0.2055 0.2015 0.1930 0.2658 0.2405 0.2577
0.2522 0.2496 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02668654
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406939.15363760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13570941
PAW double counting = 61597.56551528 -59976.25607250
entropy T*S EENTRO = -0.00016418
eigenvalues EBANDS = -2541.70918895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76593061 eV
energy without entropy = -417.76576642 energy(sigma->0) = -417.76587588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6603
total energy-change (2. order) :-0.3881122E-03 (-0.7587827E-06)
number of electron 674.0000011 magnetization -0.0052065
augmentation part 200.2090891 magnetization -0.0044770
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.116623 electrons x Angstroem
Tr[quadrupol] -14250.887178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction -1.964690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86470E-03 rms(broyden)= 0.86445E-03
rms(prec ) = 0.99971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
23.6748 11.5705 2.4840 2.4840 2.7363 2.4895 2.0277 1.5858 1.5858 1.4043
1.0369 1.0369 0.9288 0.9288 0.7734 0.7734 0.6783 0.6783 0.6217 0.6217
0.4867 0.4867 0.4920 0.3808 0.3808 0.3576 0.1557 0.3314 0.3220 0.3220
0.1662 0.1707 0.1733 0.2056 0.2015 0.1930 0.2960 0.2921 0.2652 0.2582
0.2409 0.2517 0.2441 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.68729488
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406939.58745269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13666377
PAW double counting = 61597.44232222 -59976.13390310
entropy T*S EENTRO = -0.00015673
eigenvalues EBANDS = -2541.93630847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76631872 eV
energy without entropy = -417.76616198 energy(sigma->0) = -417.76626647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6518
total energy-change (2. order) :-0.2567964E-03 (-0.4716376E-06)
number of electron 674.0000011 magnetization 0.0048599
augmentation part 200.2091363 magnetization 0.0070080
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.117992 electrons x Angstroem
Tr[quadrupol] -14251.059389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 1.180645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74472E-03 rms(broyden)= 0.74447E-03
rms(prec ) = 0.85407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
20.4719 11.4283 2.2458 2.2458 2.6487 2.4999 1.9364 1.1575 1.0455 1.0455
1.0360 0.7207 0.7207 0.7694 0.7036 0.7036 0.5939 0.5939 0.5988 0.4577
0.4161 0.4161 0.1522 0.3733 0.3601 0.1661 0.1707 0.1733 0.1929 0.2026
0.3181 0.3181 0.2919 0.2919 0.2727 0.2339 0.2652 0.2515 0.2451 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83262081
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406940.00904295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13793700
PAW double counting = 61597.23935378 -59975.93034512
entropy T*S EENTRO = -0.00015462
eigenvalues EBANDS = -2544.66216581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76657552 eV
energy without entropy = -417.76642090 energy(sigma->0) = -417.76652398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5648
total energy-change (2. order) :-0.1611039E-03 (-0.2309035E-06)
number of electron 674.0000011 magnetization 0.0022436
augmentation part 200.2089379 magnetization 0.0021334
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.118429 electrons x Angstroem
Tr[quadrupol] -14251.133929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction 2.598396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55833E-03 rms(broyden)= 0.55802E-03
rms(prec ) = 0.64641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
20.4274 11.4294 2.2146 2.2146 2.7299 2.5318 1.8985 1.5029 1.0611 1.0611
0.9834 0.9834 0.7234 0.7234 0.5929 0.5929 0.6605 0.6605 0.6016 0.5699
0.4069 0.4069 0.4014 0.3691 0.1532 0.1662 0.1708 0.1733 0.1930 0.2024
0.3332 0.3218 0.3082 0.2934 0.2847 0.2728 0.2651 0.2340 0.2515 0.2434
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.25036910
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406940.17900274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13851840
PAW double counting = 61597.23062465 -59975.92030064
entropy T*S EENTRO = -0.00016148
eigenvalues EBANDS = -2545.91200530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76673662 eV
energy without entropy = -417.76657514 energy(sigma->0) = -417.76668279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4421
total energy-change (2. order) :-0.1757618E-03 (-0.1526112E-06)
number of electron 674.0000011 magnetization -0.0088700
augmentation part 200.2089495 magnetization -0.0086980
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.118496 electrons x Angstroem
Tr[quadrupol] -14251.155604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000411 eV
added-field ion interaction 2.953427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62786E-03 rms(broyden)= 0.62756E-03
rms(prec ) = 0.79861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
20.5170 11.4133 2.2307 2.2307 2.8221 2.6261 1.8446 1.8446 1.1750 1.1750
0.9919 0.9919 0.7292 0.7292 0.5866 0.5866 0.6582 0.6582 0.5990 0.5990
0.4641 0.4158 0.4158 0.1428 0.3868 0.3634 0.1660 0.1716 0.1733 0.2022
0.1930 0.3358 0.3167 0.3027 0.2932 0.2333 0.2790 0.2703 0.2651 0.2517
0.2438 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.60539966
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406940.39813966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13902520
PAW double counting = 61597.22117927 -59975.91159477
entropy T*S EENTRO = -0.00016513
eigenvalues EBANDS = -2546.04783835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76691238 eV
energy without entropy = -417.76674725 energy(sigma->0) = -417.76685734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5966
total energy-change (2. order) :-0.2089261E-03 (-0.2535696E-06)
number of electron 674.0000011 magnetization -0.0102099
augmentation part 200.2090268 magnetization -0.0076070
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.119091 electrons x Angstroem
Tr[quadrupol] -14251.158487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction 2.968256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60134E-03 rms(broyden)= 0.60104E-03
rms(prec ) = 0.63088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
20.5464 11.4234 3.0174 2.6623 2.2072 2.2072 1.8712 1.8712 1.2621 1.2621
0.9248 0.9248 0.7606 0.7606 0.8382 0.5974 0.5974 0.6518 0.6518 0.6339
0.5092 0.1249 0.4058 0.4058 0.4039 0.3635 0.3635 0.1658 0.1721 0.1734
0.1930 0.2023 0.3246 0.3246 0.2992 0.2928 0.2317 0.2774 0.2433 0.2517
0.2470 0.2690 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.62022432
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406940.60379099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13925060
PAW double counting = 61597.18222200 -59975.87338985
entropy T*S EENTRO = -0.00016143
eigenvalues EBANDS = -2545.85669735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76712131 eV
energy without entropy = -417.76695987 energy(sigma->0) = -417.76706750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5768
total energy-change (2. order) :-0.1452410E-03 (-0.3022537E-06)
number of electron 674.0000011 magnetization -0.0086555
augmentation part 200.2088861 magnetization -0.0056510
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.122505 electrons x Angstroem
Tr[quadrupol] -14250.845199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -3.160309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27368E-02 rms(broyden)= 0.27366E-02
rms(prec ) = 0.39843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
20.5240 11.4199 3.2532 2.6638 2.2409 2.2409 2.0852 1.8900 1.2434 1.2434
1.0029 1.0029 0.8252 0.8252 0.8022 0.6284 0.6284 0.6302 0.6302 0.6464
0.0193 0.5004 0.4406 0.4406 0.3813 0.3813 0.3630 0.3501 0.1656 0.1734
0.1725 0.1931 0.2021 0.3206 0.3135 0.2942 0.2917 0.2289 0.2661 0.2661
0.2623 0.2516 0.2410 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.49163479
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406940.74229728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13955166
PAW double counting = 61597.20541804 -59975.89695203
entropy T*S EENTRO = -0.00016935
eigenvalues EBANDS = -2539.58967377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76726655 eV
energy without entropy = -417.76709719 energy(sigma->0) = -417.76721010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4676
total energy-change (2. order) :-0.2779863E-04 (-0.1552063E-06)
number of electron 674.0000011 magnetization -0.0071193
augmentation part 200.2088456 magnetization -0.0045188
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.124740 electrons x Angstroem
Tr[quadrupol] -14250.695000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000455 eV
added-field ion interaction -6.195361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41071E-02 rms(broyden)= 0.41070E-02
rms(prec ) = 0.60431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
12.6289 3.7761 3.1711 2.5234 1.8395 1.8395 2.0990 1.6701 1.2692 1.2692
1.0009 1.0009 0.7962 0.7962 0.6180 0.6180 0.6932 0.0121 0.5807 0.4816
0.4816 0.4204 0.4105 0.3960 0.3611 0.1656 0.1717 0.1735 0.1925 0.3394
0.3275 0.3059 0.2958 0.2219 0.2883 0.2664 0.2525 0.2525 0.2467 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.45656672
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406940.77768172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13968601
PAW double counting = 61597.20634526 -59975.89797345
entropy T*S EENTRO = -0.00017189
eigenvalues EBANDS = -2536.51928667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76729435 eV
energy without entropy = -417.76712245 energy(sigma->0) = -417.76723705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2620
total energy-change (2. order) :-0.1597218E-06 (-0.1249558E-07)
number of electron 674.0000011 magnetization -0.0071193
augmentation part 200.2088456 magnetization -0.0045188
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.121940 electrons x Angstroem
Tr[quadrupol] -14250.919662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000435 eV
added-field ion interaction -1.690439 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96150869
Ewald energy TEWEN = 357033.67458808
-Hartree energ DENC = -406940.78343631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13970320
PAW double counting = 61597.22084221 -59975.91239968
entropy T*S EENTRO = -0.00016656
eigenvalues EBANDS = -2541.01856745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76729451 eV
energy without entropy = -417.76712795 energy(sigma->0) = -417.76723899
--------------------------------------------------------------------------------------------------------
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 -73.8410 2 -73.8421 3 -73.8404 4 -73.8418 5 -73.8290
6 -73.8156 7 -73.8259 8 -73.8327 9 -73.8463 10 -73.8353
11 -73.8495 12 -73.8184 13 -73.8413 14 -73.8444 15 -73.8498
16 -73.8383 17 -74.3708 18 -74.3725 19 -74.3552 20 -74.3455
21 -74.3727 22 -74.3668 23 -74.3538 24 -74.3685 25 -74.3374
26 -74.3629 27 -74.3624 28 -74.3660 29 -74.3749 30 -74.3712
31 -74.3674 32 -74.3322 33 -74.3695 34 -74.3581 35 -74.3744
36 -74.3766 37 -74.3712 38 -74.3674 39 -74.3680 40 -74.3741
41 -74.3468 42 -74.3580 43 -74.3554 44 -74.3459 45 -74.3439
46 -74.3635 47 -74.3950 48 -74.3616 49 -73.8550 50 -73.8692
51 -73.8611 52 -73.8809 53 -74.2392 54 -73.8405 55 -73.8563
56 -73.8736 57 -73.8787 58 -73.8617 59 -73.8664 60 -73.8665
61 -73.8763 62 -73.8339 63 -73.8348 64 -73.8787 65 -39.6368
66 -40.4240 67 -39.5512 68 -40.8109 69 -76.9047 70 -77.2365
71 -77.0341 72 -76.0227 73 -95.1328
E-fermi : -0.1953 XC(G=0): -5.1194 alpha+bet : -5.3863
Fermi energy: -0.1953112552
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5571 1.00000
2 -21.6372 1.00000
3 -21.1084 1.00000
4 -20.6308 1.00000
5 -12.5860 1.00000
6 -9.7984 1.00000
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319 -0.3365 1.00024
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321 -0.3263 1.00067
322 -0.2335 0.97996
323 -0.2134 0.78554
324 -0.1791 0.24134
325 -0.1756 0.19395
326 -0.1665 0.09067
327 -0.1591 0.03227
328 -0.1578 0.02392
329 -0.1569 0.01878
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331 -0.1509 -0.00920
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335 -0.1197 -0.02714
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350 0.1075 -0.00000
351 0.1110 -0.00000
352 0.1127 -0.00000
353 0.2530 -0.00000
354 0.3684 -0.00000
355 0.3693 -0.00000
356 0.3870 -0.00000
357 0.4204 -0.00000
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360 0.5496 -0.00000
361 0.7308 -0.00000
362 0.7632 -0.00000
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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) -37.84180
E6 (eV) : -20.0189
E8 (eV) : -17.8229
% 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 392486.37115392297.82804************ -229.78908 -162.23311 136.43079
Hartree402797.29977402612.75765************ -191.67498 -140.99863 100.36946
E(xc) -2991.55256 -2991.39249 -3009.77736 -0.12661 -0.17363 0.10206
Local ************************814061.60315 420.13943 306.90131 -231.32692
n-local 305.60882 302.38960 245.60684 0.38631 2.07102 1.99162
augment 3338.00824 3338.47313 3448.19130 -0.31005 -0.99092 -0.65607
Kinetic 9878.34755 9862.02029 10144.08299 0.48776 -2.94814 -5.99588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.81404 -39.76041 -26.91909 0.02655 0.01915 -0.01291
-------------------------------------------------------------------------------------
Total -66.84004 -67.46751 -1.84237 -0.86069 1.64705 0.90216
in kB -34.62696 -34.95202 -0.95445 -0.44588 0.85327 0.46737
external pressure = -23.51 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
-----------------------------------------------------------------------------------------------
-.829E-01 -.535E+00 0.288E+04 0.671E-01 0.525E+00 -.288E+04 0.122E-01 0.132E-01 -.105E+01 0.174E-02 -.182E-02 -.532E-01
0.300E+00 0.548E+00 0.288E+04 -.310E+00 -.530E+00 -.288E+04 0.942E-02 -.144E-01 -.987E+00 0.780E-03 0.260E-02 -.535E-01
0.135E+01 -.533E+00 0.288E+04 -.132E+01 0.516E+00 -.288E+04 -.359E-01 0.220E-01 -.103E+01 0.165E-02 -.923E-03 -.547E-01
0.138E+01 0.111E+01 0.288E+04 -.138E+01 -.108E+01 -.287E+04 -.106E-03 -.396E-01 -.103E+01 -.552E-03 0.430E-02 -.543E-01
-.455E+00 -.614E+00 0.288E+04 0.423E+00 0.589E+00 -.288E+04 0.315E-01 0.307E-01 -.106E+01 -.319E-03 -.241E-02 -.509E-01
0.619E+00 0.274E+01 0.288E+04 -.611E+00 -.265E+01 -.288E+04 -.819E-02 -.100E+00 -.104E+01 0.394E-03 0.207E-02 -.510E-01
0.148E+01 -.370E+00 0.288E+04 -.141E+01 0.344E+00 -.288E+04 -.761E-01 0.343E-01 -.104E+01 0.240E-02 -.320E-02 -.516E-01
0.165E+00 0.730E+00 0.288E+04 -.188E+00 -.719E+00 -.288E+04 0.279E-01 -.961E-02 -.104E+01 -.145E-02 0.205E-02 -.510E-01
-.524E+00 0.519E+00 0.288E+04 0.554E+00 -.497E+00 -.287E+04 -.219E-01 -.257E-01 -.104E+01 -.889E-03 0.311E-02 -.541E-01
-.132E+01 -.135E+01 0.288E+04 0.129E+01 0.133E+01 -.288E+04 0.290E-01 0.314E-01 -.104E+01 -.165E-02 -.133E-02 -.538E-01
-.113E+01 -.520E-01 0.288E+04 0.112E+01 0.492E-01 -.288E+04 0.809E-02 0.648E-02 -.991E+00 0.666E-03 0.156E-02 -.536E-01
0.712E-01 -.982E+00 0.288E+04 -.586E-01 0.999E+00 -.288E+04 -.776E-02 -.151E-01 -.935E+00 -.172E-02 0.398E-04 -.554E-01
0.688E-01 0.953E+00 0.288E+04 -.328E-01 -.937E+00 -.288E+04 -.382E-01 -.114E-01 -.106E+01 0.116E-02 0.128E-04 -.516E-01
0.170E+00 -.552E+00 0.288E+04 -.143E+00 0.575E+00 -.288E+04 -.248E-01 -.126E-01 -.104E+01 0.844E-03 -.352E-02 -.532E-01
-.864E+00 0.212E+00 0.288E+04 0.849E+00 -.201E+00 -.288E+04 0.195E-01 -.875E-02 -.993E+00 -.104E-03 0.148E-04 -.522E-01
-.102E+01 -.117E+01 0.288E+04 0.982E+00 0.116E+01 -.288E+04 0.440E-01 0.110E-01 -.104E+01 -.291E-02 -.256E-02 -.525E-01
0.297E+00 -.123E+01 0.107E+04 -.287E+00 0.125E+01 -.107E+04 -.129E-01 -.210E-01 -.427E+00 -.256E-03 -.133E-02 -.169E+00
-.131E+01 0.204E-01 0.108E+04 0.132E+01 -.793E-02 -.108E+04 -.185E-01 -.105E-01 -.453E+00 0.146E-02 -.517E-02 -.167E+00
-.194E+01 -.150E+01 0.108E+04 0.190E+01 0.155E+01 -.108E+04 0.320E-01 -.542E-01 -.415E+00 0.203E-02 -.851E-03 -.167E+00
0.375E+01 0.413E+00 0.108E+04 -.371E+01 -.381E+00 -.108E+04 -.629E-01 -.335E-01 -.414E+00 -.287E-02 -.465E-02 -.167E+00
-.893E-01 0.152E+01 0.107E+04 0.766E-01 -.152E+01 -.107E+04 0.104E-01 -.143E-01 -.415E+00 0.764E-03 0.333E-02 -.168E+00
0.304E+01 0.356E+01 0.107E+04 -.302E+01 -.355E+01 -.107E+04 -.391E-01 -.233E-01 -.438E+00 -.224E-02 -.227E-04 -.167E+00
0.133E+01 -.671E+00 0.108E+04 -.133E+01 0.685E+00 -.107E+04 -.222E-02 -.333E-01 -.372E+00 -.338E-03 0.567E-02 -.168E+00
0.149E+01 0.233E+01 0.108E+04 -.145E+01 -.236E+01 -.107E+04 -.612E-01 0.108E-01 -.423E+00 -.849E-03 0.169E-02 -.167E+00
-.339E+01 -.520E-01 0.108E+04 0.333E+01 0.128E+00 -.108E+04 0.735E-01 -.676E-01 -.474E+00 0.266E-02 -.517E-02 -.166E+00
-.914E+00 -.630E+01 0.107E+04 0.906E+00 0.630E+01 -.107E+04 0.120E-01 0.126E-01 -.408E+00 0.646E-03 0.848E-03 -.168E+00
0.112E+01 0.722E+00 0.108E+04 -.113E+01 -.714E+00 -.108E+04 0.110E-01 -.612E-02 -.426E+00 -.127E-02 -.470E-02 -.167E+00
0.241E+01 -.563E+01 0.107E+04 -.237E+01 0.563E+01 -.107E+04 -.381E-01 0.782E-02 -.398E+00 -.242E-02 0.306E-03 -.169E+00
-.283E+01 0.351E+01 0.108E+04 0.283E+01 -.350E+01 -.108E+04 0.904E-02 -.289E-01 -.457E+00 0.162E-02 0.608E-03 -.167E+00
-.113E+01 0.804E+00 0.107E+04 0.113E+01 -.830E+00 -.107E+04 0.499E-02 0.222E-01 -.448E+00 -.103E-03 0.431E-02 -.169E+00
-.155E+01 0.461E+01 0.108E+04 0.149E+01 -.460E+01 -.108E+04 0.706E-01 -.290E-01 -.441E+00 0.146E-02 -.130E-02 -.166E+00
-.162E-01 -.117E+01 0.107E+04 0.393E-01 0.105E+01 -.107E+04 -.220E-01 0.108E+00 -.475E+00 -.325E-03 0.634E-02 -.169E+00
0.125E+02 0.185E+02 -.742E+03 -.124E+02 -.185E+02 0.741E+03 -.476E-01 -.663E-01 0.294E+00 0.683E-03 -.187E-02 -.166E+00
0.183E+02 -.312E+01 -.743E+03 -.182E+02 0.318E+01 0.743E+03 -.100E+00 -.653E-01 0.269E+00 -.113E-02 -.417E-02 -.166E+00
0.918E+01 0.102E+02 -.755E+03 -.924E+01 -.102E+02 0.755E+03 0.172E-01 -.488E-01 0.449E+00 -.227E-02 -.112E-02 -.168E+00
0.230E-01 -.316E+01 -.755E+03 -.453E-01 0.310E+01 0.755E+03 0.396E-02 0.550E-01 0.447E+00 -.172E-02 -.481E-02 -.167E+00
0.429E+01 0.154E+02 -.760E+03 -.425E+01 -.154E+02 0.760E+03 -.362E-01 -.217E-01 0.406E+00 0.323E-03 0.351E-02 -.167E+00
-.517E+01 -.763E+01 -.766E+03 0.513E+01 0.760E+01 0.766E+03 0.388E-01 0.260E-01 0.416E+00 -.513E-04 0.429E-03 -.165E+00
0.344E+01 0.494E+01 -.767E+03 -.346E+01 -.496E+01 0.767E+03 0.208E-01 0.165E-01 0.434E+00 0.394E-04 0.315E-02 -.166E+00
0.734E+01 -.575E+01 -.762E+03 -.731E+01 0.578E+01 0.761E+03 -.399E-01 -.241E-01 0.363E+00 -.166E-02 0.145E-02 -.167E+00
-.166E+02 -.918E+01 -.740E+03 0.165E+02 0.910E+01 0.740E+03 0.152E-01 0.950E-01 0.441E+00 0.856E-03 -.485E-02 -.164E+00
-.806E+01 0.161E+02 -.733E+03 0.813E+01 -.160E+02 0.732E+03 -.600E-01 -.825E-01 0.487E+00 0.194E-02 -.901E-03 -.165E+00
-.215E+01 -.765E+01 -.739E+03 0.198E+01 0.780E+01 0.739E+03 0.169E+00 -.171E+00 0.886E-01 0.201E-02 -.422E-02 -.162E+00
-.132E+02 0.751E+01 -.760E+03 0.132E+02 -.750E+01 0.760E+03 0.485E-01 -.258E-01 0.353E+00 -.376E-03 -.298E-03 -.166E+00
-.679E+01 -.189E+02 -.753E+03 0.678E+01 0.189E+02 0.753E+03 0.131E-01 0.161E-01 0.409E+00 0.145E-02 0.480E-03 -.164E+00
-.313E+01 -.172E+01 -.765E+03 0.307E+01 0.172E+01 0.764E+03 0.514E-01 -.332E-01 0.480E+00 -.231E-03 0.564E-02 -.167E+00
0.498E+01 -.235E+02 -.775E+03 -.495E+01 0.231E+02 0.775E+03 -.456E-01 0.401E+00 -.898E-01 0.266E-03 0.144E-02 -.164E+00
-.460E+01 0.811E+01 -.756E+03 0.466E+01 -.808E+01 0.756E+03 -.418E-01 -.505E-01 0.505E+00 -.139E-03 0.587E-02 -.167E+00
0.262E+02 0.627E+02 -.243E+04 -.258E+02 -.630E+02 0.243E+04 -.328E+00 0.328E+00 0.117E+01 0.221E-02 -.450E-03 -.519E-01
0.362E+02 0.630E+02 -.260E+04 -.361E+02 -.631E+02 0.260E+04 -.379E-01 0.319E-01 0.107E+01 0.259E-03 0.587E-03 -.513E-01
0.783E+02 0.516E+02 -.253E+04 -.786E+02 -.523E+02 0.253E+04 0.279E+00 0.641E+00 0.135E+01 -.427E-03 -.152E-02 -.532E-01
-.573E+01 0.832E+02 -.256E+04 0.572E+01 -.832E+02 0.256E+04 0.222E-01 -.380E-01 0.768E+00 0.459E-03 0.331E-02 -.517E-01
0.358E+02 -.804E+02 -.242E+04 -.355E+02 0.808E+02 0.242E+04 -.316E+00 -.344E+00 0.192E+01 0.182E-02 -.213E-02 -.459E-01
0.191E+02 -.255E+02 -.260E+04 -.192E+02 0.258E+02 0.260E+04 0.104E+00 -.328E+00 0.102E+01 0.184E-03 0.208E-02 -.496E-01
0.532E+02 -.180E+02 -.258E+04 -.539E+02 0.181E+02 0.258E+04 0.584E+00 -.857E-01 0.137E+01 -.118E-02 -.249E-02 -.510E-01
0.835E+01 0.780E+01 -.263E+04 -.839E+01 -.775E+01 0.263E+04 0.333E-01 -.520E-01 0.101E+01 -.190E-02 0.163E-02 -.498E-01
0.894E+01 0.118E+02 -.263E+04 -.891E+01 -.119E+02 0.263E+04 -.439E-01 -.120E-01 0.100E+01 -.626E-03 0.167E-02 -.513E-01
-.205E+02 0.130E+02 -.261E+04 0.205E+02 -.130E+02 0.261E+04 0.687E-01 0.239E-01 0.999E+00 -.248E-02 -.185E-02 -.518E-01
-.387E+02 0.242E+02 -.261E+04 0.387E+02 -.242E+02 0.261E+04 -.211E-02 -.156E-01 0.963E+00 -.104E-03 0.431E-02 -.516E-01
-.901E+02 0.249E+02 -.250E+04 0.900E+02 -.251E+02 0.250E+04 0.126E+00 0.131E+00 0.947E-01 0.661E-03 -.620E-03 -.513E-01
-.199E+02 -.393E+02 -.262E+04 0.199E+02 0.393E+02 0.261E+04 0.381E-01 0.439E-01 0.104E+01 0.510E-03 0.221E-03 -.494E-01
-.434E+02 -.881E+02 -.247E+04 0.438E+02 0.879E+02 0.247E+04 -.404E+00 0.272E+00 0.872E-01 0.122E-02 -.272E-02 -.494E-01
-.763E+01 -.679E+02 -.259E+04 0.782E+01 0.682E+02 0.259E+04 -.189E+00 -.248E+00 0.979E+00 0.118E-02 0.879E-03 -.491E-01
-.551E+02 -.354E+02 -.259E+04 0.551E+02 0.353E+02 0.259E+04 0.220E-02 0.238E-01 0.101E+01 -.197E-02 -.267E-02 -.501E-01
-.200E+02 0.297E+02 -.235E+03 0.201E+02 -.302E+02 0.230E+03 -.935E-01 0.426E+00 0.573E+01 0.122E-03 -.107E-03 0.423E-02
-.142E+02 -.130E+02 -.227E+03 0.139E+02 0.120E+02 0.218E+03 0.284E+00 0.101E+01 0.781E+01 0.168E-03 -.973E-04 0.423E-02
-.247E+01 0.389E+02 -.318E+03 0.602E+01 -.440E+02 0.320E+03 -.364E+01 0.529E+01 -.223E+01 0.239E-03 -.461E-03 0.472E-02
-.139E+02 -.895E+02 -.346E+03 0.170E+02 0.969E+02 0.350E+03 -.303E+01 -.711E+01 -.344E+01 0.208E-03 0.742E-03 0.513E-02
-.142E+03 -.263E+03 -.178E+04 0.157E+03 0.297E+03 0.180E+04 -.144E+02 -.339E+02 -.201E+02 0.121E-02 0.114E-02 0.288E-01
0.171E+03 -.609E+02 -.188E+04 -.207E+03 0.512E+02 0.186E+04 0.368E+02 0.975E+01 0.144E+02 -.122E-02 -.521E-03 0.281E-01
-.204E+03 0.235E+03 -.175E+04 0.228E+03 -.262E+03 0.177E+04 -.239E+02 0.269E+02 -.207E+02 0.143E-02 -.130E-02 0.289E-01
0.260E+03 0.138E+03 -.174E+04 -.301E+03 -.153E+03 0.173E+04 0.407E+02 0.156E+02 0.110E+02 -.650E-03 -.115E-02 0.292E-01
-.556E+02 -.216E+02 -.191E+04 0.522E+02 0.224E+02 0.192E+04 0.332E+01 -.525E+00 -.180E+02 0.695E-03 -.152E-05 0.298E-01
-----------------------------------------------------------------------------------------------
-.359E+02 -.175E+02 0.341E+02 0.682E-12 -.348E-12 0.223E-10 0.359E+02 0.175E+02 -.272E+02 0.201E-02 -.186E-02 -.682E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95994 6.34583 0.05117 -0.001718 0.001025 0.008652
9.57518 8.74789 0.05083 0.000286 0.005653 0.000723
8.18998 6.34649 0.05763 -0.001681 0.003565 0.032613
6.80344 8.74757 0.05770 -0.003197 -0.002418 0.037286
12.34489 3.94516 0.05116 -0.000854 0.002714 0.000129
10.96065 1.54723 0.05031 0.000215 0.000705 0.014574
9.57637 3.94561 0.05241 -0.003176 0.005302 0.019198
2.64442 1.54638 0.04768 0.003004 0.003042 -0.008078
15.11836 8.74769 0.05807 0.007102 -0.000149 0.040014
13.73080 6.34666 0.05519 0.002711 0.007872 0.012453
12.34514 8.74696 0.05496 0.000497 0.005135 0.015207
5.41768 6.34646 0.05481 0.003043 0.002310 0.040392
8.18989 1.54608 0.05204 -0.001113 0.004343 0.016824
6.80414 3.94574 0.05853 0.002256 0.006928 0.033369
5.41656 1.54520 0.05554 0.003540 0.002015 0.011747
4.03059 3.94451 0.05555 0.007237 0.005054 0.010708
12.34596 7.14489 2.35123 -0.002954 -0.004339 -0.056571
10.95961 4.74319 2.35164 -0.013618 -0.003189 -0.041062
9.57258 7.14818 2.35066 -0.003040 -0.002637 -0.048764
13.73523 4.74519 2.34859 -0.023822 -0.006502 -0.081329
10.95947 9.54488 2.35368 -0.001641 -0.008284 -0.048815
4.03347 2.34463 2.35189 -0.014557 -0.012428 -0.072928
8.18961 9.54586 2.34664 -0.001335 -0.013349 -0.040265
12.34703 2.34223 2.34838 -0.020643 -0.017134 -0.064183
8.18235 4.74789 2.35994 0.017009 0.002815 -0.039071
6.79732 7.14030 2.36513 0.005445 0.013411 -0.009440
5.41624 4.74611 2.36179 0.008135 -0.003425 -0.065093
15.12184 7.14105 2.36064 -0.001737 0.014890 -0.032012
9.57360 2.34413 2.35189 0.010817 -0.016471 -0.050274
13.73040 9.54295 2.35199 0.001839 0.000885 -0.040502
6.79941 2.34490 2.35443 0.017207 -0.013730 -0.056555
16.50408 9.53552 2.35982 0.000924 -0.010352 -0.022786
5.42025 3.13804 4.61175 0.008388 -0.025168 -0.047177
4.02725 5.53667 4.60888 -0.006068 -0.013286 0.002814
2.63844 3.13702 4.59671 -0.048519 -0.023265 -0.062045
12.34071 5.53311 4.59890 -0.020536 -0.008667 -0.035581
6.80537 0.74057 4.60580 0.007294 -0.000570 -0.003115
10.95711 7.93514 4.60502 0.002995 -0.003617 -0.012395
4.02766 0.73796 4.60308 -0.004886 -0.002134 -0.010596
13.72976 7.94194 4.60564 -0.006053 0.005377 -0.008699
9.57147 5.53287 4.60899 -0.019727 0.011276 0.006677
8.19156 3.14162 4.60923 0.011752 -0.004387 -0.018717
6.79511 5.54254 4.63371 0.004732 -0.027364 0.024647
10.95540 3.13768 4.61194 -0.005294 -0.015863 -0.013417
8.18792 7.93929 4.60777 0.001558 -0.011627 0.016252
1.25373 0.73738 4.60124 -0.012821 -0.024878 -0.002798
5.41668 7.91805 4.64559 -0.012044 0.001326 0.043146
9.57521 0.74003 4.60178 0.014531 -0.020378 -0.003761
6.81233 3.90620 6.90573 0.002080 -0.042376 0.034734
5.41485 1.52221 6.90027 -0.003106 -0.037280 0.035982
4.01087 3.89591 6.87034 -0.040445 -0.036726 -0.019586
8.18468 1.52823 6.91106 0.009738 -0.009421 0.050803
5.39635 6.30549 6.94233 0.031775 -0.012939 -0.040320
15.10476 8.74659 6.89559 -0.009465 -0.006521 0.059849
13.69972 6.33336 6.87609 -0.025103 -0.015008 0.003201
12.33750 8.73407 6.89912 -0.005998 0.004760 0.029765
2.64059 1.52521 6.89909 -0.022318 -0.029801 0.028534
12.33625 3.92565 6.90126 -0.017325 -0.005246 0.038862
10.95668 1.53032 6.90295 -0.002668 -0.004198 0.043398
9.57262 3.92539 6.92974 -0.025995 -0.021970 0.135515
9.57045 8.72761 6.89910 -0.011610 -0.013044 0.034136
8.19948 6.32515 6.91789 -0.009580 0.047330 -0.121257
6.80874 8.73866 6.90206 -0.000665 -0.014334 0.059428
10.95415 6.32721 6.90255 -0.029521 0.000321 0.037064
8.79183 3.22722 9.20768 0.035541 -0.069152 1.471316
8.33342 5.60791 9.07927 0.025430 0.014177 -1.442689
5.62642 5.12837 9.42375 -0.083410 0.134152 0.088079
5.41882 6.70003 9.48372 0.071383 0.234997 0.297754
8.38461 5.75682 10.04213 -0.317465 -0.453649 1.671938
5.05124 5.89580 9.08099 0.115016 0.060114 0.023740
8.80326 3.26359 10.26909 0.333633 -0.115889 -1.788089
6.48267 4.07560 10.29722 0.101269 0.320008 -0.186605
7.83678 4.40246 10.82075 -0.032676 0.261657 0.063052
-----------------------------------------------------------------------------------
total drift: 0.000328 -0.000396 0.027429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.6090994605 eV
energy without entropy= -455.6089329016 energy(sigma->0) = -455.60904394
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.790
3 0.375 0.213 7.202 7.790
4 0.375 0.213 7.202 7.790
5 0.375 0.213 7.204 7.791
6 0.375 0.212 7.204 7.791
7 0.375 0.213 7.204 7.791
8 0.374 0.213 7.203 7.790
9 0.375 0.213 7.201 7.790
10 0.375 0.213 7.203 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 7.202 7.790
15 0.375 0.214 7.201 7.790
16 0.375 0.213 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 0.274 7.196 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.833
25 0.365 0.272 7.200 7.836
26 0.365 0.272 7.196 7.834
27 0.365 0.273 7.197 7.836
28 0.365 0.273 7.197 7.835
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 0.275 7.199 7.840
34 0.366 0.275 7.201 7.842
35 0.366 0.275 7.199 7.840
36 0.366 0.275 7.198 7.839
37 0.365 0.273 7.198 7.837
38 0.365 0.273 7.199 7.837
39 0.365 0.273 7.199 7.837
40 0.366 0.274 7.198 7.838
41 0.365 0.272 7.201 7.838
42 0.366 0.273 7.199 7.838
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.201 7.840
45 0.365 0.272 7.202 7.839
46 0.366 0.273 7.199 7.837
47 0.367 0.275 7.192 7.833
48 0.366 0.273 7.199 7.838
49 0.373 0.216 7.216 7.806
50 0.376 0.216 7.203 7.795
51 0.375 0.215 7.216 7.807
52 0.377 0.219 7.203 7.798
53 0.358 0.245 7.166 7.769
54 0.375 0.214 7.210 7.799
55 0.374 0.213 7.213 7.800
56 0.377 0.216 7.202 7.794
57 0.376 0.217 7.202 7.794
58 0.376 0.215 7.203 7.795
59 0.376 0.216 7.202 7.794
60 0.379 0.222 7.207 7.808
61 0.376 0.216 7.201 7.794
62 0.379 0.219 7.220 7.818
63 0.374 0.213 7.209 7.797
64 0.376 0.217 7.202 7.795
65 1.047 0.539 0.277 1.863
66 1.177 0.698 0.359 2.234
67 1.110 0.706 0.329 2.145
68 1.178 0.632 0.356 2.166
69 0.151 0.632 0.000 0.784
70 0.147 0.639 0.000 0.787
71 0.151 0.630 0.000 0.782
72 0.152 0.629 0.000 0.782
73 0.518 0.673 0.098 1.289
--------------------------------------------------
tot 29.32 21.42 462.27 513.01
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 -0.000 0.000 -0.000 0.000
66 -0.000 0.000 -0.000 -0.000
67 -0.000 -0.000 -0.000 -0.000
68 -0.000 -0.000 -0.000 -0.000
69 0.000 -0.000 -0.000 -0.000
70 -0.000 -0.000 -0.000 -0.000
71 0.000 -0.000 -0.000 -0.000
72 0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5288.991
User time (sec): 4224.778
System time (sec): 1064.213
Elapsed time (sec): 5299.074
Maximum memory used (kb): 220804.
Average memory used (kb): N/A
Minor page faults: 166797
Major page faults: 6
Voluntary context switches: 3212