./iterations/neb0_image05_iter33_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 01:37:29
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 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 19 2.80
21 2.80
3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 4 2.77 7 2.77 2 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 9 2.77 12 2.77 8 2.77 2 2.77 3 2.77 6 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80
18 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 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 0.001- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80
22 2.80
9 0.908 0.911 0.002- 4 2.77 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.80
10 0.908 0.661 0.002- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.81
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80
30 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 5 2.77 12 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 25 2.77 20 2.78 44 2.78
19 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.745 0.081- 38 2.76 23 2.77 45 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.78
41 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.77 35 2.77 34 2.77 27 2.77 28 2.77 17 2.77 22 2.77 18 2.78
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 23 2.77 38 2.77 22 2.77 30 2.77 17 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 31 2.77 33 2.77 39 2.77 21 2.77 23 2.77 20 2.77 27 2.77
24 2.77 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.081- 39 2.77 19 2.77 24 2.77 21 2.77 46 2.77 22 2.77 32 2.77 26 2.78
45 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 23 2.77 29 2.77 46 2.77 18 2.77 22 2.77 20 2.78 32 2.78
44 2.78 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 19 2.77 31 2.77 18 2.77 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 32 2.76 28 2.76 27 2.76 25 2.77 19 2.77 43 2.78 23 2.78
47 2.78 12 2.81 3 2.81 4 2.81
27 0.242 0.494 0.081- 34 2.76 26 2.76 28 2.77 25 2.77 33 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.80 16 2.80
28 0.992 0.744 0.081- 40 2.76 26 2.76 32 2.76 34 2.76 27 2.77 20 2.77 30 2.78 17 2.78
47 2.79 12 2.80 9 2.80 10 2.81
29 0.742 0.244 0.081- 42 2.77 48 2.77 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77
28 2.78 9 2.79 11 2.80 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 27 2.77 30 2.77 29 2.77
25 2.77 14 2.80 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.81 6 2.82
33 0.326 0.327 0.159- 31 2.76 37 2.77 27 2.77 51 2.77 22 2.77 43 2.77 42 2.77 39 2.77
34 2.78 35 2.79 49 2.79 50 2.81
34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78
40 2.78 55 2.79 51 2.79 53 2.81
35 0.074 0.327 0.158- 24 2.75 22 2.76 51 2.76 44 2.77 20 2.77 36 2.77 46 2.77 39 2.77
34 2.78 33 2.79 58 2.81 57 2.82
36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 55 2.77 38 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.575 0.077 0.159- 30 2.76 33 2.77 31 2.77 21 2.77 40 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.80
38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 35 2.77 33 2.77 46 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 30 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 54 2.79 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 36 2.77 18 2.77 38 2.77 45 2.77 43 2.77
19 2.78 64 2.79 62 2.80 60 2.83
42 0.576 0.327 0.159- 41 2.76 44 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77
43 2.78 49 2.79 52 2.81 60 2.82
43 0.324 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 41 2.77 42 2.78 26 2.78 27 2.78
25 2.78 62 2.79 53 2.80 49 2.80
44 0.825 0.327 0.159- 42 2.76 35 2.77 48 2.77 36 2.77 41 2.77 29 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.80 60 2.82
45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 46 2.77 47 2.77 41 2.77 43 2.77
23 2.78 61 2.79 63 2.80 62 2.81
46 0.075 0.077 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 24 2.77 45 2.77 44 2.77 39 2.77
47 2.79 57 2.80 59 2.80 63 2.81
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.77 54 2.77 26 2.78 46 2.79
28 2.79 48 2.79 53 2.80 32 2.81
48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.76 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.78 42 2.79 62 2.79 33 2.79 43 2.80
51 2.81
50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.73 50 2.76 58 2.76 35 2.76 33 2.77 53 2.78 34 2.79 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 56 2.77 60 2.77 59 2.77 50 2.77 37 2.80 48 2.81
42 2.81
53 0.159 0.656 0.239- 68 2.61 67 2.77 51 2.78 49 2.78 55 2.79 43 2.80 47 2.80 62 2.80
54 2.81 34 2.81 63 2.82
54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.77 63 2.79 40 2.79 55 2.79 48 2.80
53 2.81
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79
51 2.81
56 0.658 0.910 0.238- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.80
57 0.159 0.159 0.238- 51 2.73 63 2.75 59 2.77 61 2.77 58 2.78 50 2.78 39 2.80 46 2.80
35 2.82
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.239- 65 2.54 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.24 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80
53 2.80 45 2.81
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.77 62 2.78 54 2.79 45 2.80 46 2.81
53 2.82
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81
36 2.81
65 0.625 0.335 0.318- 71 0.98 60 2.54
66 0.459 0.586 0.311- 69 1.05 62 2.24
67 0.239 0.534 0.325- 70 1.03 68 1.61 53 2.77
68 0.138 0.699 0.328- 70 0.98 67 1.61 53 2.61
69 0.455 0.597 0.347- 66 1.05
70 0.149 0.616 0.312- 68 0.98 67 1.03
71 0.624 0.340 0.352- 65 0.98
72 0.372 0.426 0.355-
73 0.479 0.459 0.373-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658127590 0.660975960 0.001681170
0.408146690 0.911203640 0.001645600
0.408249670 0.661085190 0.002010190
0.158163190 0.911093330 0.002026540
0.908055870 0.410961280 0.001652000
0.908102370 0.161213500 0.001671770
0.658309650 0.411041280 0.001764160
0.158041000 0.161160150 0.001489790
0.908212860 0.911130840 0.002052830
0.908003980 0.661142440 0.001845870
0.658019630 0.911103320 0.001845890
0.158246240 0.661064990 0.001931630
0.658227210 0.161124500 0.001741320
0.408295900 0.411074260 0.002043360
0.408169630 0.161001980 0.001858070
0.158236290 0.410909820 0.001849450
0.741561160 0.744127230 0.080757310
0.741495690 0.493982740 0.080815600
0.491206570 0.744505860 0.080776840
0.991688710 0.494187700 0.080576840
0.491547490 0.994058320 0.080878830
0.241730150 0.244101650 0.080726390
0.241685580 0.994148590 0.080626410
0.991683720 0.243777960 0.080631720
0.490911380 0.494571400 0.081148010
0.241288500 0.743780990 0.081444670
0.241505390 0.494315330 0.081125410
0.992107840 0.743867640 0.081199220
0.741666210 0.244013470 0.080800480
0.741564290 0.993915530 0.080842200
0.491428980 0.244131240 0.080883600
0.992236400 0.992949920 0.081201690
0.325737040 0.326581300 0.158573720
0.074942390 0.576497140 0.158601840
0.074340890 0.326503920 0.158013330
0.824861990 0.576224640 0.158192430
0.575396400 0.077176100 0.158541290
0.575188060 0.826439370 0.158482710
0.324885820 0.076871940 0.158420120
0.824786550 0.827264500 0.158526350
0.575086740 0.576350040 0.158692300
0.575539350 0.327160680 0.158616480
0.324471150 0.577033910 0.159583260
0.824762040 0.326717930 0.158755390
0.325213460 0.826851620 0.158676610
0.074782080 0.076573820 0.158384470
0.076288190 0.824556190 0.160158170
0.825400130 0.076901560 0.158419130
0.411324130 0.406344170 0.237712320
0.409349270 0.158290390 0.237611650
0.158850390 0.405234660 0.236272340
0.658821730 0.159122500 0.238001200
0.158888890 0.656246990 0.238817220
0.906966320 0.910903120 0.237551040
0.905754960 0.659499140 0.236614640
0.657964630 0.909757360 0.237539410
0.158768810 0.158610450 0.237540040
0.908163870 0.408845510 0.237655630
0.908543920 0.159421930 0.237720630
0.658982630 0.408845960 0.238759570
0.408747700 0.908905140 0.237545680
0.410059500 0.658864000 0.238019750
0.159169510 0.910011980 0.237763200
0.658352880 0.658996080 0.237680680
0.625178760 0.334853320 0.318231400
0.458844410 0.585914940 0.311038960
0.239351120 0.533844670 0.324796620
0.137862350 0.699492210 0.327601350
0.454866950 0.597047420 0.346876240
0.148550250 0.615764680 0.312314370
0.624488720 0.339749290 0.351968310
0.372139930 0.425512690 0.354796950
0.478574420 0.458814090 0.373169720
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)
0.65812759 0.66097596 0.00168117
0.40814669 0.91120364 0.00164560
0.40824967 0.66108519 0.00201019
0.15816319 0.91109333 0.00202654
0.90805587 0.41096128 0.00165200
0.90810237 0.16121350 0.00167177
0.65830965 0.41104128 0.00176416
0.15804100 0.16116015 0.00148979
0.90821286 0.91113084 0.00205283
0.90800398 0.66114244 0.00184587
0.65801963 0.91110332 0.00184589
0.15824624 0.66106499 0.00193163
0.65822721 0.16112450 0.00174132
0.40829590 0.41107426 0.00204336
0.40816963 0.16100198 0.00185807
0.15823629 0.41090982 0.00184945
0.74156116 0.74412723 0.08075731
0.74149569 0.49398274 0.08081560
0.49120657 0.74450586 0.08077684
0.99168871 0.49418770 0.08057684
0.49154749 0.99405832 0.08087883
0.24173015 0.24410165 0.08072639
0.24168558 0.99414859 0.08062641
0.99168372 0.24377796 0.08063172
0.49091138 0.49457140 0.08114801
0.24128850 0.74378099 0.08144467
0.24150539 0.49431533 0.08112541
0.99210784 0.74386764 0.08119922
0.74166621 0.24401347 0.08080048
0.74156429 0.99391553 0.08084220
0.49142898 0.24413124 0.08088360
0.99223640 0.99294992 0.08120169
0.32573704 0.32658130 0.15857372
0.07494239 0.57649714 0.15860184
0.07434089 0.32650392 0.15801333
0.82486199 0.57622464 0.15819243
0.57539640 0.07717610 0.15854129
0.57518806 0.82643937 0.15848271
0.32488582 0.07687194 0.15842012
0.82478655 0.82726450 0.15852635
0.57508674 0.57635004 0.15869230
0.57553935 0.32716068 0.15861648
0.32447115 0.57703391 0.15958326
0.82476204 0.32671793 0.15875539
0.32521346 0.82685162 0.15867661
0.07478208 0.07657382 0.15838447
0.07628819 0.82455619 0.16015817
0.82540013 0.07690156 0.15841913
0.41132413 0.40634417 0.23771232
0.40934927 0.15829039 0.23761165
0.15885039 0.40523466 0.23627234
0.65882173 0.15912250 0.23800120
0.15888889 0.65624699 0.23881722
0.90696632 0.91090312 0.23755104
0.90575496 0.65949914 0.23661464
0.65796463 0.90975736 0.23753941
0.15876881 0.15861045 0.23754004
0.90816387 0.40884551 0.23765563
0.90854392 0.15942193 0.23772063
0.65898263 0.40884596 0.23875957
0.40874770 0.90890514 0.23754568
0.41005950 0.65886400 0.23801975
0.15916951 0.91001198 0.23776320
0.65835288 0.65899608 0.23768068
0.62517876 0.33485332 0.31823140
0.45884441 0.58591494 0.31103896
0.23935112 0.53384467 0.32479662
0.13786235 0.69949221 0.32760135
0.45486695 0.59704742 0.34687624
0.14855025 0.61576468 0.31231437
0.62448872 0.33974929 0.35196831
0.37213993 0.42551269 0.35479695
0.47857442 0.45881409 0.37316972
position of ions in cartesian coordinates (Angst):
10.96067998 6.34638444 0.04884205
9.57629144 8.74895451 0.04780865
8.19091439 6.34743322 0.05840087
6.80413828 8.74789536 0.05887588
12.34566588 3.94585950 0.04799459
10.96171743 1.54789722 0.04856895
9.57719840 3.94662763 0.05125311
2.64556752 1.54738497 0.04328199
15.12007067 8.74825552 0.05963967
13.73195699 6.34798291 0.05362698
12.34605121 8.74799128 0.05362756
5.41903979 6.34723927 0.05611851
8.19088356 1.54704268 0.05058955
6.80550419 3.94694429 0.05936454
5.41784141 1.54586630 0.05398142
4.03220714 3.94536541 0.05373099
12.34664428 7.14476435 2.34619474
10.95925529 4.74299304 2.34788821
9.57308730 7.14839978 2.34676214
13.73425606 4.74496097 2.34095166
10.96024829 9.54448670 2.34972519
4.03320256 2.34375077 2.34529644
8.19055510 9.54535343 2.34239178
12.34606721 2.34064285 2.34254605
8.18431572 4.74864508 2.35754552
6.79825278 7.14143991 2.36616421
5.41775735 4.74618641 2.35688894
15.12299083 7.14227189 2.35903330
9.57545402 2.34290410 2.34744894
13.73136759 9.54311569 2.34866100
6.80175214 2.34403488 2.34986377
16.50519099 9.53384435 2.35910506
5.42180011 3.13568209 4.60694925
4.02666094 5.53525801 4.60776620
2.63416760 3.13493913 4.59066857
12.33943274 5.53264160 4.59587185
6.80718315 0.74100910 4.60600708
10.95837575 7.93508732 4.60430519
4.02811172 0.73808870 4.60248680
13.73022291 7.94300984 4.60557303
9.57089507 5.53384563 4.61039428
8.19454470 3.14124503 4.60819153
6.79613650 5.54041183 4.63627882
10.95519697 3.13699395 4.61222720
8.18921806 7.93904555 4.60993845
1.25358436 0.73522629 4.60145108
5.41668429 7.91700590 4.65298134
9.57742720 0.73837309 4.60245803
6.81285685 3.90152816 6.90611656
5.41588840 1.51983087 6.90319185
4.00755565 3.89087516 6.86428167
8.18637696 1.52782040 6.91450922
5.39945645 6.30097907 6.93821657
15.10498806 8.74606905 6.90143099
13.69791278 6.33220470 6.87422631
12.33798017 8.73506800 6.90109311
2.63950254 1.52290394 6.90111141
12.33513460 3.92554486 6.90446958
10.95668138 1.53069539 6.90635799
9.57249002 3.92554918 6.93654170
9.57021316 8.72688538 6.90127527
8.19866674 6.32610638 6.91504814
6.80930084 8.73751274 6.90759475
10.95220238 6.32737455 6.90519734
8.78753555 3.21510619 9.24539015
8.33515071 5.62568336 9.03643241
5.61300204 5.12572879 9.43612563
5.40606500 6.71619960 9.51760981
8.35276534 5.73257227 10.07759188
5.06042139 5.91228671 9.07348615
8.80702570 3.26211502 10.22552880
6.48468532 4.08557539 10.30770762
7.84931829 4.40531998 10.84148093
--------------------------------------------------------------------------------------------------------
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 4539 (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) : 0.4232582E+04 (-0.2539356E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.155122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750298
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -407303.51038302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36686182
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00250426
eigenvalues EBANDS = 2477.77885153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.58238715 eV
energy without entropy = 4232.58489141 energy(sigma->0) = 4232.58322190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4336550E+04 (-0.3934457E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.155122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750298
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -407303.51038302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36686182
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00340120
eigenvalues EBANDS = -1858.77041025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.96777157 eV
energy without entropy = -103.96437037 energy(sigma->0) = -103.96663783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3227812E+03 (-0.3021720E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.155122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750298
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -407303.51038302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36686182
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00993251
eigenvalues EBANDS = -2181.56492060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.74894821 eV
energy without entropy = -426.75888072 energy(sigma->0) = -426.75225905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8538799E+01 (-0.8432266E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.155122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750298
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -407303.51038302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36686182
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01349735
eigenvalues EBANDS = -2190.10728481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.28774759 eV
energy without entropy = -435.30124493 energy(sigma->0) = -435.29224670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.3010727E+00 (-0.2999923E+00)
number of electron 674.0000010 magnetization 69.7881156
augmentation part 188.6801712 magnetization 54.5910407
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.155122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99291E+01 rms(broyden)= 0.99287E+01
rms(prec ) = 0.99958E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750298
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -407303.51038302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36686182
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01375892
eigenvalues EBANDS = -2190.40861906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.58882026 eV
energy without entropy = -435.60257918 energy(sigma->0) = -435.59340656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) : 0.5653379E+02 (-0.1140785E+02)
number of electron 674.0000010 magnetization 66.3967430
augmentation part 198.5166912 magnetization 48.1405133
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.011890 electrons x Angstroem
Tr[quadrupol] -14241.178663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.094178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67302E+01 rms(broyden)= 0.67300E+01
rms(prec ) = 0.69090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74655672
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406576.84563546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.58678352
PAW double counting = 52069.95285141 -50361.22796664
entropy T*S EENTRO = 0.00206998
eigenvalues EBANDS = -2777.70982783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.05503389 eV
energy without entropy = -379.05710387 energy(sigma->0) = -379.05572389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9840
total energy-change (2. order) :-0.1121972E+03 (-0.1530219E+02)
number of electron 674.0000010 magnetization 63.2519243
augmentation part 194.6329040 magnetization 52.6814610
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.046167 electrons x Angstroem
Tr[quadrupol] -14266.396909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 1.054407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88569E+01 rms(broyden)= 0.88567E+01
rms(prec ) = 0.98313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
1.4245 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70672823
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -407407.65411070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.04998578
PAW double counting = 57279.15633030 -55617.02395466
entropy T*S EENTRO = -0.00707372
eigenvalues EBANDS = -1999.92030573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.25226610 eV
energy without entropy = -491.24519238 energy(sigma->0) = -491.24990820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.1133937E+03 (-0.5599789E+01)
number of electron 674.0000010 magnetization 60.5555995
augmentation part 201.6376238 magnetization 45.0788655
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.365945 electrons x Angstroem
Tr[quadrupol] -14251.233529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003918 eV
added-field ion interaction -5.082319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22671E+01 rms(broyden)= 0.22668E+01
rms(prec ) = 0.23949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9875
1.9891 0.6442 0.3292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.56614659
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406780.52570142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.41514622
PAW double counting = 60475.72371772 -58848.44552417
entropy T*S EENTRO = -0.00553980
eigenvalues EBANDS = -2478.02692514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.85854562 eV
energy without entropy = -377.85300581 energy(sigma->0) = -377.85669902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10099
total energy-change (2. order) :-0.3356156E+02 (-0.1814067E+01)
number of electron 674.0000010 magnetization 59.7702331
augmentation part 200.5346106 magnetization 46.9389576
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 1.184609 electrons x Angstroem
Tr[quadrupol] -14254.928315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041054 eV
added-field ion interaction 19.986521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53391E+01 rms(broyden)= 0.53390E+01
rms(prec ) = 0.72079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8302
2.0708 0.7194 0.3185 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.59785069
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406859.31916754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.92271627
PAW double counting = 61515.01862788 -59891.28092946
entropy T*S EENTRO = -0.00607112
eigenvalues EBANDS = -2453.79326337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42010224 eV
energy without entropy = -411.41403112 energy(sigma->0) = -411.41807853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.2325529E+02 (-0.9932031E+00)
number of electron 674.0000010 magnetization 57.9410528
augmentation part 200.9493300 magnetization 41.8728508
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -1.056205 electrons x Angstroem
Tr[quadrupol] -14253.268963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032636 eV
added-field ion interaction 1.087803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35912E+01 rms(broyden)= 0.35909E+01
rms(prec ) = 0.47922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7922
2.1787 0.9328 0.4320 0.3351 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70754959
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406852.57948802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.46361364
PAW double counting = 61724.62523114 -60102.17783430
entropy T*S EENTRO = -0.00794154
eigenvalues EBANDS = -2417.63607959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.16481468 eV
energy without entropy = -388.15687314 energy(sigma->0) = -388.16216750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9928
total energy-change (2. order) : 0.1091502E+02 (-0.3641484E+00)
number of electron 674.0000010 magnetization 56.1871419
augmentation part 200.8031612 magnetization 39.7552858
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.158375 electrons x Angstroem
Tr[quadrupol] -14255.005495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000734 eV
added-field ion interaction -0.781952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14391E+01 rms(broyden)= 0.14389E+01
rms(prec ) = 0.15603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7628
2.1182 1.0928 0.6860 0.2991 0.2991 0.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86969728
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406915.04344751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.83026671
PAW double counting = 62060.06795117 -60439.64279473
entropy T*S EENTRO = 0.00104893
eigenvalues EBANDS = -2339.77265055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.24979430 eV
energy without entropy = -377.25084323 energy(sigma->0) = -377.25014394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10088
total energy-change (2. order) :-0.2250937E+01 (-0.1721738E+00)
number of electron 674.0000010 magnetization 54.7319617
augmentation part 200.7319970 magnetization 38.5728655
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.042740 electrons x Angstroem
Tr[quadrupol] -14254.569933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -0.593588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12678E+01 rms(broyden)= 0.12677E+01
rms(prec ) = 0.14026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
2.0916 1.0930 0.8259 0.3493 0.2862 0.2862 0.0821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05874154
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406914.31535890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.15891376
PAW double counting = 62028.51377032 -60407.10854714
entropy T*S EENTRO = -0.00084624
eigenvalues EBANDS = -2342.24753885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.50073111 eV
energy without entropy = -379.49988487 energy(sigma->0) = -379.50044903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) :-0.2118472E+01 (-0.7815556E-01)
number of electron 674.0000010 magnetization 52.9053099
augmentation part 200.6447606 magnetization 36.9071703
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.132662 electrons x Angstroem
Tr[quadrupol] -14254.528530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000515 eV
added-field ion interaction -1.050810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10435E+01 rms(broyden)= 0.10435E+01
rms(prec ) = 0.11104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
2.1277 0.9908 0.9908 0.5907 0.3415 0.3415 0.2434 0.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60105811
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406917.12126768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.78318780
PAW double counting = 61994.89080750 -60373.04017266
entropy T*S EENTRO = -0.00517956
eigenvalues EBANDS = -2340.16777152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.61920360 eV
energy without entropy = -381.61402404 energy(sigma->0) = -381.61747708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3047217E+01 (-0.5623741E-01)
number of electron 674.0000010 magnetization 49.1900281
augmentation part 200.6015015 magnetization 33.8598316
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.182169 electrons x Angstroem
Tr[quadrupol] -14254.718347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000971 eV
added-field ion interaction -8.508759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96787E+00 rms(broyden)= 0.96785E+00
rms(prec ) = 0.10209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
2.1565 1.1576 1.1576 0.7765 0.0819 0.3526 0.3526 0.2876 0.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.14265347
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406935.48761815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60126227
PAW double counting = 62027.80483263 -60406.48481889
entropy T*S EENTRO = -0.00810183
eigenvalues EBANDS = -2314.67476462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.66642072 eV
energy without entropy = -384.65831889 energy(sigma->0) = -384.66372011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10981
total energy-change (2. order) :-0.4074705E+01 (-0.8888682E-01)
number of electron 674.0000010 magnetization 45.0269351
augmentation part 200.4549859 magnetization 29.8298116
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.228724 electrons x Angstroem
Tr[quadrupol] -14255.835669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction -14.777795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68964E+00 rms(broyden)= 0.68962E+00
rms(prec ) = 0.70696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7585
2.0359 1.6515 1.0043 1.0043 0.6483 0.0819 0.3228 0.3228 0.3003 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.87305767
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406980.43532124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.80753720
PAW double counting = 62048.00139140 -60427.34178510
entropy T*S EENTRO = -0.01206876
eigenvalues EBANDS = -2264.07407112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.74112555 eV
energy without entropy = -388.72905679 energy(sigma->0) = -388.73710263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11745
total energy-change (2. order) :-0.5367796E+01 (-0.1486572E+00)
number of electron 674.0000010 magnetization 39.7077983
augmentation part 200.2684857 magnetization 25.6700718
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.233335 electrons x Angstroem
Tr[quadrupol] -14256.942209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001593 eV
added-field ion interaction -16.468088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65289E+00 rms(broyden)= 0.65287E+00
rms(prec ) = 0.69198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
2.4565 2.4565 0.9003 0.9003 0.9048 0.5146 0.0819 0.3260 0.3260 0.2721
0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.18270254
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -407018.14743973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.46645992
PAW double counting = 61919.63837734 -60298.38882394
entropy T*S EENTRO = -0.01081932
eigenvalues EBANDS = -2227.28951245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.10892125 eV
energy without entropy = -394.09810192 energy(sigma->0) = -394.10531480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12473
total energy-change (2. order) :-0.5780561E+01 (-0.2599230E+00)
number of electron 674.0000010 magnetization 34.6095774
augmentation part 200.1239754 magnetization 22.3576763
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.212018 electrons x Angstroem
Tr[quadrupol] -14258.076880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001315 eV
added-field ion interaction -14.963620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65535E+00 rms(broyden)= 0.65533E+00
rms(prec ) = 0.68917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
4.2660 2.4274 1.0104 0.9373 0.9373 0.6637 0.0819 0.3238 0.3238 0.3161
0.2647 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.68744801
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -407045.42203239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.08195210
PAW double counting = 61702.04210679 -60079.57155302
entropy T*S EENTRO = -0.01605038
eigenvalues EBANDS = -2205.13148806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.88948255 eV
energy without entropy = -399.87343217 energy(sigma->0) = -399.88413242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12314
total energy-change (2. order) :-0.4497021E+01 (-0.2350970E+00)
number of electron 674.0000010 magnetization 31.6391531
augmentation part 200.1173074 magnetization 21.1702380
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.163641 electrons x Angstroem
Tr[quadrupol] -14258.763534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000783 eV
added-field ion interaction -11.061064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64081E+00 rms(broyden)= 0.64080E+00
rms(prec ) = 0.66520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
5.0975 2.3903 0.9686 0.9686 0.9700 0.7115 0.0819 0.3362 0.3362 0.3421
0.2088 0.2688 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.59053573
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -407049.99991800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.27563298
PAW double counting = 61538.14336906 -59914.77048009
entropy T*S EENTRO = -0.00802233
eigenvalues EBANDS = -2207.05775544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.38650369 eV
energy without entropy = -404.37848136 energy(sigma->0) = -404.38382958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11425
total energy-change (2. order) :-0.2887595E+01 (-0.8827249E-01)
number of electron 674.0000010 magnetization 28.5939590
augmentation part 200.0621502 magnetization 19.0943906
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.148206 electrons x Angstroem
Tr[quadrupol] -14258.925704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000643 eV
added-field ion interaction -9.133392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55461E+00 rms(broyden)= 0.55460E+00
rms(prec ) = 0.56687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0321
6.0302 2.3527 1.0141 1.0141 0.8469 0.8469 0.5576 0.0819 0.3839 0.3149
0.3149 0.2784 0.2067 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.51834894
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -407045.90752357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.06438355
PAW double counting = 61486.01206097 -59862.35347104
entropy T*S EENTRO = -0.00836454
eigenvalues EBANDS = -2214.03966763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.27409893 eV
energy without entropy = -407.26573438 energy(sigma->0) = -407.27131075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11617
total energy-change (2. order) :-0.2836690E+01 (-0.8187637E-01)
number of electron 674.0000010 magnetization 23.6035666
augmentation part 200.0287360 magnetization 15.1546152
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.153486 electrons x Angstroem
Tr[quadrupol] -14258.823813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000689 eV
added-field ion interaction -8.542864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53098E+00 rms(broyden)= 0.53097E+00
rms(prec ) = 0.54146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
7.8776 2.2877 1.1970 1.1970 0.8794 0.8794 0.7718 0.4669 0.0819 0.3158
0.3158 0.3172 0.2616 0.2103 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.10882997
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -407032.39582719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.72837720
PAW double counting = 61475.08575920 -59851.47765269
entropy T*S EENTRO = -0.01556275
eigenvalues EBANDS = -2228.58484701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11078888 eV
energy without entropy = -410.09522613 energy(sigma->0) = -410.10560129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12457
total energy-change (2. order) :-0.3198385E+01 (-0.1328802E+00)
number of electron 674.0000010 magnetization 20.3601094
augmentation part 200.0527728 magnetization 14.2436903
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.119392 electrons x Angstroem
Tr[quadrupol] -14258.455941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -5.932778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57473E+00 rms(broyden)= 0.57472E+00
rms(prec ) = 0.58542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
8.7043 2.2955 1.2959 1.2959 0.9071 0.9071 0.7933 0.5408 0.0819 0.3194
0.3194 0.3231 0.2490 0.2490 0.2090 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.71918830
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406998.13738570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.87006334
PAW double counting = 61469.14863200 -59845.82867649
entropy T*S EENTRO = -0.03088289
eigenvalues EBANDS = -2265.49024646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30917350 eV
energy without entropy = -413.27829061 energy(sigma->0) = -413.29887920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11197
total energy-change (2. order) :-0.1054262E+01 (-0.3740383E-01)
number of electron 674.0000010 magnetization 19.9753081
augmentation part 200.0699246 magnetization 15.4592672
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.104419 electrons x Angstroem
Tr[quadrupol] -14258.039513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction -4.877229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58972E+00 rms(broyden)= 0.58971E+00
rms(prec ) = 0.59686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1009
8.6347 2.2895 1.2929 1.2929 0.9027 0.9027 0.7973 0.5384 0.0819 0.3208
0.3208 0.3248 0.2557 0.2557 0.2095 0.1876 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77483509
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406973.19586322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81379876
PAW double counting = 61438.37325361 -59815.00699505
entropy T*S EENTRO = -0.02850169
eigenvalues EBANDS = -2291.53409703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36343513 eV
energy without entropy = -414.33493344 energy(sigma->0) = -414.35393456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.1959394E+00 (-0.3187451E-02)
number of electron 674.0000010 magnetization 20.0491587
augmentation part 200.0716357 magnetization 15.7377499
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.100138 electrons x Angstroem
Tr[quadrupol] -14258.002425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction -4.378482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58813E+00 rms(broyden)= 0.58813E+00
rms(prec ) = 0.59514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
8.4938 2.2785 1.2947 1.2947 0.9105 0.9105 0.5709 0.7944 0.5505 0.0819
0.3233 0.3233 0.3261 0.2609 0.2609 0.2093 0.1881 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.27360801
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406970.74735915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61141063
PAW double counting = 61432.48132956 -59809.09376540
entropy T*S EENTRO = -0.02701932
eigenvalues EBANDS = -2294.49771321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55937449 eV
energy without entropy = -414.53235517 energy(sigma->0) = -414.55036805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) : 0.7524236E-02 (-0.6039689E-03)
number of electron 674.0000010 magnetization 20.4830127
augmentation part 200.0734090 magnetization 16.1325214
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.096852 electrons x Angstroem
Tr[quadrupol] -14258.016633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction -3.945821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58644E+00 rms(broyden)= 0.58644E+00
rms(prec ) = 0.59369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0334
8.4375 2.2768 1.3141 1.3141 0.8271 0.9166 0.9166 0.7910 0.5548 0.3240
0.3240 0.3265 0.0819 0.2606 0.2606 0.2091 0.1884 0.1553 0.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70628761
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406971.11618244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62059273
PAW double counting = 61433.74666134 -59810.36590834
entropy T*S EENTRO = -0.02732644
eigenvalues EBANDS = -2294.55610912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55185025 eV
energy without entropy = -414.52452381 energy(sigma->0) = -414.54274144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) : 0.6853455E-01 (-0.2186028E-03)
number of electron 674.0000010 magnetization 22.0588513
augmentation part 200.0774586 magnetization 17.4706433
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.103107 electrons x Angstroem
Tr[quadrupol] -14258.019500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction -4.200665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57894E+00 rms(broyden)= 0.57893E+00
rms(prec ) = 0.58526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0780
8.2866 2.2748 1.9635 1.3886 1.3886 0.9268 0.9268 0.7916 0.5173 0.4777
0.4777 0.0819 0.3187 0.3187 0.3270 0.2573 0.2573 0.2099 0.1887 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.45140736
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406972.02270648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68677652
PAW double counting = 61440.71208750 -59817.35348548
entropy T*S EENTRO = -0.02907931
eigenvalues EBANDS = -2293.36845022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48331570 eV
energy without entropy = -414.45423639 energy(sigma->0) = -414.47362260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12900
total energy-change (2. order) : 0.2939197E-01 (-0.1798136E-02)
number of electron 674.0000010 magnetization 26.8241097
augmentation part 200.0889440 magnetization 21.3877462
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.115022 electrons x Angstroem
Tr[quadrupol] -14257.940278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction -4.686079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55481E+00 rms(broyden)= 0.55481E+00
rms(prec ) = 0.56001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
7.7321 4.8073 2.2155 1.5713 1.5713 0.9761 0.9761 0.7455 0.6363 0.6363
0.5106 0.0819 0.3261 0.3261 0.3276 0.3058 0.2687 0.2416 0.2100 0.1884
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.96591710
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406970.36313979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72749489
PAW double counting = 61456.20079813 -59832.84457307
entropy T*S EENTRO = -0.03237550
eigenvalues EBANDS = -2294.54817988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45392373 eV
energy without entropy = -414.42154823 energy(sigma->0) = -414.44313189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15704
total energy-change (2. order) : 0.2957092E+00 (-0.9287585E-02)
number of electron 674.0000010 magnetization 29.7564753
augmentation part 200.1092445 magnetization 21.7855659
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.134268 electrons x Angstroem
Tr[quadrupol] -14257.900696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000527 eV
added-field ion interaction -5.470195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49411E+00 rms(broyden)= 0.49410E+00
rms(prec ) = 0.49940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
7.6325 6.5627 2.0671 1.9085 1.4127 0.9439 0.9439 0.7699 0.7095 0.7095
0.5783 0.0819 0.3464 0.3464 0.3213 0.3112 0.3112 0.2606 0.2415 0.2099
0.1883 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.18166061
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406972.68096370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22875337
PAW double counting = 61507.58684812 -59884.35466649
entropy T*S EENTRO = -0.01779189
eigenvalues EBANDS = -2291.54218892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15821450 eV
energy without entropy = -414.14042261 energy(sigma->0) = -414.15228387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14538
total energy-change (2. order) : 0.1486036E+00 (-0.4779037E-02)
number of electron 674.0000010 magnetization 29.9624564
augmentation part 200.1243265 magnetization 20.8806126
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.135180 electrons x Angstroem
Tr[quadrupol] -14257.861516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction -5.507355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53857E+00 rms(broyden)= 0.53856E+00
rms(prec ) = 0.54439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
7.6648 6.4480 2.0641 1.9080 1.4174 0.9456 0.9456 0.7705 0.7055 0.7055
0.5782 0.0819 0.3453 0.3453 0.3207 0.3116 0.3116 0.2607 0.2414 0.2099
0.1883 0.1749 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.14449317
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406972.61730292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.61770040
PAW double counting = 61541.97674475 -59918.88614192
entropy T*S EENTRO = -0.01039036
eigenvalues EBANDS = -2291.67484840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00961088 eV
energy without entropy = -413.99922052 energy(sigma->0) = -414.00614743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) :-0.4922374E-01 (-0.1017077E-03)
number of electron 674.0000010 magnetization 23.9751368
augmentation part 200.1245681 magnetization 14.8340649
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.135275 electrons x Angstroem
Tr[quadrupol] -14257.860464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction -5.511234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54312E+00 rms(broyden)= 0.54312E+00
rms(prec ) = 0.54864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
9.1655 2.3163 2.3163 2.0187 2.0187 1.4369 0.9500 0.9500 0.8046 0.7176
0.7176 0.5875 0.0819 0.3637 0.3637 0.3213 0.3213 0.3241 0.2631 0.2421
0.2100 0.1882 0.1759 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.14061357
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406972.69466022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.58684599
PAW double counting = 61543.28502657 -59920.19158169
entropy T*S EENTRO = -0.01027985
eigenvalues EBANDS = -2291.61493339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05883463 eV
energy without entropy = -414.04855478 energy(sigma->0) = -414.05540801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17193
total energy-change (2. order) :-0.5402945E+00 (-0.1169970E-01)
number of electron 674.0000010 magnetization 18.3495365
augmentation part 200.1020741 magnetization 11.6840822
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.117687 electrons x Angstroem
Tr[quadrupol] -14257.761441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction -4.794685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52471E+00 rms(broyden)= 0.52469E+00
rms(prec ) = 0.53162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
10.8141 3.0893 3.0893 2.1444 2.1444 1.4027 0.9881 0.9881 0.7608 0.7608
0.6505 0.5643 0.5643 0.0819 0.3761 0.3203 0.3203 0.3345 0.2651 0.2651
0.2394 0.2099 0.1752 0.1881 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.85729304
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406963.19231976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63735507
PAW double counting = 61530.92287735 -59907.99133946
entropy T*S EENTRO = -0.02813018
eigenvalues EBANDS = -2301.24499963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59912918 eV
energy without entropy = -414.57099900 energy(sigma->0) = -414.58975245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17379
total energy-change (2. order) :-0.5232280E+00 (-0.1068553E-01)
number of electron 674.0000010 magnetization 9.7927828
augmentation part 200.0698791 magnetization 6.0909871
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.108413 electrons x Angstroem
Tr[quadrupol] -14257.397044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction -4.093354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62023E+00 rms(broyden)= 0.62021E+00
rms(prec ) = 0.62943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
12.2461 3.5071 3.5071 2.1630 2.1630 1.4066 1.0065 1.0065 0.7924 0.7924
0.5969 0.5553 0.5553 0.0819 0.4009 0.3393 0.3189 0.3189 0.2584 0.2584
0.2504 0.2591 0.2100 0.1885 0.1768 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55868567
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406945.18000863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78081002
PAW double counting = 61532.26922336 -59909.54457647
entropy T*S EENTRO = -0.01642922
eigenvalues EBANDS = -2319.43019627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12235714 eV
energy without entropy = -415.10592792 energy(sigma->0) = -415.11688073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17653
total energy-change (2. order) :-0.4281564E+00 (-0.1765768E-01)
number of electron 674.0000010 magnetization 6.4022078
augmentation part 200.0605007 magnetization 4.9247736
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.093472 electrons x Angstroem
Tr[quadrupol] -14257.113641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -2.971465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44827E+00 rms(broyden)= 0.44825E+00
rms(prec ) = 0.46662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
12.6502 3.5176 3.5176 2.1423 2.1423 1.4005 0.9992 0.9992 0.7831 0.7831
0.5607 0.5607 0.5635 0.4064 0.0819 0.3431 0.3181 0.3181 0.2618 0.2618
0.2091 0.2091 0.2252 0.2099 0.1885 0.1990 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68066250
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406930.31557701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14718429
PAW double counting = 61484.71508380 -59861.94021070
entropy T*S EENTRO = 0.01837467
eigenvalues EBANDS = -2335.29616549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55051355 eV
energy without entropy = -415.56888822 energy(sigma->0) = -415.55663844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15617
total energy-change (2. order) : 0.1683278E+00 (-0.4368570E-02)
number of electron 674.0000010 magnetization 8.3477689
augmentation part 200.0842805 magnetization 7.3115000
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.082053 electrons x Angstroem
Tr[quadrupol] -14256.961708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction -2.363640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33756E+00 rms(broyden)= 0.33756E+00
rms(prec ) = 0.35035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
12.3180 3.4582 3.4582 2.1973 2.1973 1.3590 0.9845 0.9845 0.5792 0.5792
0.7279 0.7279 0.6203 0.6203 0.5722 0.0819 0.3887 0.3216 0.3216 0.3390
0.2835 0.2835 0.2624 0.2423 0.2100 0.1755 0.1886 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28854622
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406922.38744785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28780995
PAW double counting = 61457.87418844 -59835.10934960
entropy T*S EENTRO = 0.01013235
eigenvalues EBANDS = -2343.78619965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38218574 eV
energy without entropy = -415.39231810 energy(sigma->0) = -415.38556320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14900
total energy-change (2. order) :-0.1473358E-01 (-0.2239121E-02)
number of electron 674.0000010 magnetization 6.6806263
augmentation part 200.0924984 magnetization 5.4050736
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.084262 electrons x Angstroem
Tr[quadrupol] -14256.773380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction -2.427274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33127E+00 rms(broyden)= 0.33127E+00
rms(prec ) = 0.34179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
13.4131 3.7186 3.7186 2.3080 2.3080 1.3361 0.9887 0.9887 0.8748 0.8748
0.7239 0.7239 0.5657 0.5657 0.5766 0.0819 0.4223 0.3247 0.3247 0.3285
0.2995 0.2995 0.2636 0.2433 0.2100 0.2207 0.1754 0.1885 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22490129
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406916.00378998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26860913
PAW double counting = 61493.67769856 -59871.15116702
entropy T*S EENTRO = 0.01525580
eigenvalues EBANDS = -2349.86856150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39691932 eV
energy without entropy = -415.41217512 energy(sigma->0) = -415.40200459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15640
total energy-change (2. order) :-0.4681524E+00 (-0.3699925E-02)
number of electron 674.0000010 magnetization -0.0202822
augmentation part 200.1212699 magnetization -1.0347061
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.075441 electrons x Angstroem
Tr[quadrupol] -14256.164407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction -1.722998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24582E+00 rms(broyden)= 0.24581E+00
rms(prec ) = 0.25908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
16.9898 3.6559 3.6559 2.4355 2.4355 1.3233 1.0604 1.0604 0.9908 0.9908
0.7211 0.7211 0.6045 0.5586 0.5586 0.4936 0.0819 0.3315 0.3377 0.3377
0.3223 0.3223 0.2686 0.2686 0.2407 0.2100 0.1755 0.1879 0.1879 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92921856
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406892.06927662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64525473
PAW double counting = 61540.75020968 -59918.75217190
entropy T*S EENTRO = 0.00945339
eigenvalues EBANDS = -2373.81789399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86507175 eV
energy without entropy = -415.87452514 energy(sigma->0) = -415.86822288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17229
total energy-change (2. order) :-0.5898957E+00 (-0.1233900E-01)
number of electron 674.0000010 magnetization -3.4013691
augmentation part 200.1913755 magnetization -3.0286792
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.057498 electrons x Angstroem
Tr[quadrupol] -14255.199845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -0.626995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27318E+00 rms(broyden)= 0.27317E+00
rms(prec ) = 0.28254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
19.8941 3.4646 3.4646 2.4982 2.4982 1.3302 1.2066 1.2066 0.9558 0.9558
0.7282 0.7282 0.6771 0.6134 0.6134 0.4746 0.0819 0.3650 0.3428 0.3428
0.3182 0.3182 0.2940 0.2663 0.2461 0.2461 0.2100 0.1886 0.1848 0.1755
0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02529169
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406852.23853976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81424574
PAW double counting = 61547.11991027 -59925.68278348
entropy T*S EENTRO = 0.00329209
eigenvalues EBANDS = -2413.93651838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45496743 eV
energy without entropy = -416.45825951 energy(sigma->0) = -416.45606479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15932
total energy-change (2. order) :-0.1599077E+00 (-0.4467372E-02)
number of electron 674.0000010 magnetization -2.4018274
augmentation part 200.2441942 magnetization -1.3991902
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.061027 electrons x Angstroem
Tr[quadrupol] -14254.420479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 0.062853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34173E+00 rms(broyden)= 0.34172E+00
rms(prec ) = 0.34508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4431
20.2574 3.4333 3.4333 2.5310 2.5310 1.3055 1.3055 1.3328 0.9427 0.9427
0.8260 0.8260 0.6886 0.5893 0.5893 0.4870 0.0819 0.3825 0.3825 0.3603
0.3232 0.3232 0.3125 0.2912 0.2636 0.2636 0.2408 0.2100 0.1885 0.1849
0.1754 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71512739
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406823.12193260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52114926
PAW double counting = 61544.52780259 -59923.41721842
entropy T*S EENTRO = 0.01050948
eigenvalues EBANDS = -2443.29044721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61487511 eV
energy without entropy = -416.62538459 energy(sigma->0) = -416.61837827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13376
total energy-change (2. order) :-0.1784364E+00 (-0.1095367E-02)
number of electron 674.0000010 magnetization -1.0297008
augmentation part 200.2347426 magnetization -0.1757528
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.070818 electrons x Angstroem
Tr[quadrupol] -14254.229702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 0.495527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25737E+00 rms(broyden)= 0.25737E+00
rms(prec ) = 0.26000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
21.1151 3.4239 3.4239 2.6784 2.6784 1.3752 1.2983 1.2983 1.0325 1.0325
0.9239 0.9239 0.6888 0.5980 0.5980 0.5411 0.4786 0.4786 0.0819 0.3231
0.3231 0.3511 0.3278 0.3278 0.2787 0.2655 0.2424 0.2424 0.2100 0.1886
0.1848 0.1754 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14776376
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406815.83777343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30560974
PAW double counting = 61564.96137163 -59943.96817376
entropy T*S EENTRO = 0.00950555
eigenvalues EBANDS = -2450.85174939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79331150 eV
energy without entropy = -416.80281705 energy(sigma->0) = -416.79648002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14706
total energy-change (2. order) :-0.3352341E+00 (-0.2077633E-02)
number of electron 674.0000010 magnetization -0.2894634
augmentation part 200.2301667 magnetization 0.3331735
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.035103 electrons x Angstroem
Tr[quadrupol] -14253.676962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -1.325382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17628E+00 rms(broyden)= 0.17628E+00
rms(prec ) = 0.19188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4549
21.5922 3.4640 3.4640 2.7474 2.7474 1.5371 1.1832 1.1832 1.1331 1.1331
0.9220 0.9220 0.6966 0.6012 0.6012 0.5778 0.5035 0.5035 0.0819 0.3580
0.3227 0.3227 0.3375 0.3375 0.2910 0.2660 0.2556 0.2419 0.2098 0.2098
0.1885 0.1847 0.1754 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32696513
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406801.49824753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91748897
PAW double counting = 61583.47688485 -59962.56448639
entropy T*S EENTRO = 0.00557877
eigenvalues EBANDS = -2463.23286377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12854556 eV
energy without entropy = -417.13412434 energy(sigma->0) = -417.13040515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13680
total energy-change (2. order) :-0.5771246E-01 (-0.9796339E-03)
number of electron 674.0000010 magnetization 0.1105661
augmentation part 200.2258591 magnetization 0.5645562
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.019060 electrons x Angstroem
Tr[quadrupol] -14253.296910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.117716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12055E+00 rms(broyden)= 0.12055E+00
rms(prec ) = 0.13616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4356
21.7004 3.4973 3.4973 2.7375 2.7375 1.7941 1.1972 1.1972 1.0924 1.0924
0.9009 0.9009 0.6337 0.6337 0.6740 0.6253 0.4983 0.4983 0.0819 0.4351
0.3636 0.3636 0.3213 0.3213 0.3196 0.2763 0.2655 0.2459 0.2404 0.2100
0.1885 0.1848 0.1754 0.1730 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53465696
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406791.34304127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82279561
PAW double counting = 61581.31381490 -59960.33685960
entropy T*S EENTRO = 0.00306403
eigenvalues EBANDS = -2473.62082305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18625802 eV
energy without entropy = -417.18932205 energy(sigma->0) = -417.18727936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11840
total energy-change (2. order) :-0.4579815E-01 (-0.3922121E-03)
number of electron 674.0000010 magnetization 0.7422650
augmentation part 200.2215498 magnetization 1.0793427
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.023019 electrons x Angstroem
Tr[quadrupol] -14253.039190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.555927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81137E-01 rms(broyden)= 0.81136E-01
rms(prec ) = 0.85882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
21.7091 3.5215 3.5215 2.7372 2.7372 1.9275 1.2494 1.2494 1.0956 1.0956
0.8667 0.8667 0.8462 0.8462 0.6062 0.6062 0.4975 0.4975 0.5242 0.0819
0.4127 0.3743 0.3225 0.3225 0.3124 0.3124 0.2737 0.2653 0.2462 0.2405
0.2100 0.1885 0.1848 0.1754 0.1720 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09644065
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406785.64336994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75981568
PAW double counting = 61572.31832394 -59951.23406937
entropy T*S EENTRO = 0.00157089
eigenvalues EBANDS = -2478.97090242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23205617 eV
energy without entropy = -417.23362706 energy(sigma->0) = -417.23257980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12456
total energy-change (2. order) :-0.1110173E+00 (-0.6740942E-03)
number of electron 674.0000010 magnetization 0.8449550
augmentation part 200.2187089 magnetization 0.9854906
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.036893 electrons x Angstroem
Tr[quadrupol] -14252.614651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -2.603783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59594E-01 rms(broyden)= 0.59592E-01
rms(prec ) = 0.62163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
21.8517 3.5138 3.5138 2.7651 2.7651 1.9476 1.2536 1.2536 1.1373 1.1373
0.9530 0.9530 0.8635 0.8635 0.5054 0.5054 0.6026 0.5196 0.5196 0.5249
0.0819 0.3806 0.3231 0.3231 0.3346 0.3346 0.3136 0.2715 0.2654 0.2100
0.2405 0.2449 0.1885 0.1848 0.1754 0.1717 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04856072
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406775.24235604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61983386
PAW double counting = 61569.85560481 -59948.69518930
entropy T*S EENTRO = -0.00004470
eigenvalues EBANDS = -2488.36961726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34307351 eV
energy without entropy = -417.34302881 energy(sigma->0) = -417.34305861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11963
total energy-change (2. order) :-0.7356629E-01 (-0.4755909E-03)
number of electron 674.0000010 magnetization 1.0884023
augmentation part 200.2207388 magnetization 1.1567560
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.039245 electrons x Angstroem
Tr[quadrupol] -14252.241619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -2.769790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50750E-01 rms(broyden)= 0.50749E-01
rms(prec ) = 0.52301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
22.0922 3.5185 3.5185 3.3420 2.3798 2.3798 1.3566 1.3566 1.3731 1.1066
0.9905 0.9905 0.9060 0.9060 0.6898 0.6898 0.5795 0.5008 0.5008 0.4982
0.4982 0.0819 0.3220 0.3220 0.3468 0.3468 0.3308 0.2830 0.2654 0.2654
0.2458 0.2404 0.2100 0.1885 0.1848 0.1754 0.1717 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.88254805
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406764.31457655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51691980
PAW double counting = 61569.22178096 -59948.03603437
entropy T*S EENTRO = -0.00065345
eigenvalues EBANDS = -2499.12675863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41663979 eV
energy without entropy = -417.41598634 energy(sigma->0) = -417.41642198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13114
total energy-change (2. order) :-0.1487915E-01 (-0.1120661E-02)
number of electron 674.0000010 magnetization 0.8256909
augmentation part 200.2246696 magnetization 0.7572239
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.051301 electrons x Angstroem
Tr[quadrupol] -14251.631265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -3.314569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49894E-01 rms(broyden)= 0.49892E-01
rms(prec ) = 0.52630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
22.3333 3.8650 3.5222 3.5222 2.5314 2.5314 1.3776 1.3776 1.3569 1.0434
1.0434 0.9384 0.9384 0.8739 0.8739 0.6558 0.5024 0.5024 0.5485 0.4874
0.4874 0.4687 0.0819 0.3221 0.3221 0.3498 0.3379 0.3220 0.2838 0.2637
0.2637 0.2100 0.2403 0.2453 0.1885 0.1848 0.1754 0.1717 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33773765
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406746.05289148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47141277
PAW double counting = 61563.32667419 -59942.02389048
entropy T*S EENTRO = -0.00064788
eigenvalues EBANDS = -2516.93004812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43151894 eV
energy without entropy = -417.43087107 energy(sigma->0) = -417.43130299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11908
total energy-change (2. order) :-0.1200460E-01 (-0.4008568E-03)
number of electron 674.0000010 magnetization 0.4516450
augmentation part 200.2242025 magnetization 0.3913945
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.060648 electrons x Angstroem
Tr[quadrupol] -14251.316079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -3.737476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37570E-01 rms(broyden)= 0.37569E-01
rms(prec ) = 0.39198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
22.6130 4.6985 3.5329 3.5329 2.6457 2.6457 1.3753 1.3087 1.3087 1.2013
1.2013 1.0273 1.0273 0.8679 0.8679 0.6136 0.6136 0.5051 0.5051 0.5518
0.5350 0.5350 0.0819 0.3541 0.3541 0.3222 0.3222 0.3247 0.2971 0.2100
0.2729 0.2649 0.2547 0.2403 0.2448 0.1885 0.1848 0.1754 0.1717 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.91479925
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406736.98678682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45017412
PAW double counting = 61556.08274423 -59934.68667284
entropy T*S EENTRO = -0.00032142
eigenvalues EBANDS = -2525.65759447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44352355 eV
energy without entropy = -417.44320212 energy(sigma->0) = -417.44341641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11981
total energy-change (2. order) :-0.7134356E-01 (-0.4813233E-03)
number of electron 674.0000010 magnetization 0.4614364
augmentation part 200.2227645 magnetization 0.4311415
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.077850 electrons x Angstroem
Tr[quadrupol] -14251.051758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction -4.333034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33450E-01 rms(broyden)= 0.33449E-01
rms(prec ) = 0.38824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
22.7135 6.3062 3.5343 3.5343 2.6287 2.6287 1.6019 1.4002 1.4002 1.2224
1.2224 0.9941 0.9941 0.8939 0.8939 0.6565 0.6565 0.5591 0.5591 0.5033
0.5033 0.4876 0.4876 0.0819 0.3559 0.3223 0.3223 0.3313 0.3313 0.2948
0.2697 0.2656 0.2100 0.2403 0.2466 0.2466 0.1885 0.1848 0.1754 0.1717
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31917171
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406729.29401192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37191877
PAW double counting = 61552.38336899 -59930.91755343
entropy T*S EENTRO = -0.00013297
eigenvalues EBANDS = -2532.81776266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51486710 eV
energy without entropy = -417.51473413 energy(sigma->0) = -417.51482278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11835
total energy-change (2. order) :-0.1525087E+00 (-0.4424935E-03)
number of electron 674.0000010 magnetization 0.4317462
augmentation part 200.2233226 magnetization 0.3615652
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.091009 electrons x Angstroem
Tr[quadrupol] -14250.856911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction -4.522403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31205E-01 rms(broyden)= 0.31205E-01
rms(prec ) = 0.37823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
22.9854 8.2814 3.5319 3.5319 2.5867 2.5867 2.1411 1.3153 1.3153 1.2495
1.2495 1.0034 1.0034 0.8798 0.8798 0.7435 0.7435 0.5821 0.5821 0.5031
0.5031 0.5215 0.5215 0.0819 0.3221 0.3221 0.3654 0.3481 0.3448 0.3197
0.2854 0.2669 0.2669 0.2100 0.2402 0.2469 0.2437 0.1885 0.1848 0.1754
0.1717 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.12973741
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406723.02815276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21119735
PAW double counting = 61557.18967963 -59935.72149812
entropy T*S EENTRO = -0.00007774
eigenvalues EBANDS = -2538.88839599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66737583 eV
energy without entropy = -417.66729810 energy(sigma->0) = -417.66734992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.1471918E+00 (-0.1848677E-03)
number of electron 674.0000010 magnetization 0.3304905
augmentation part 200.2241078 magnetization 0.2470525
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.097295 electrons x Angstroem
Tr[quadrupol] -14250.775801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction -4.544465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23281E-01 rms(broyden)= 0.23281E-01
rms(prec ) = 0.25456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
23.1524 9.0863 3.5321 3.5321 2.6209 2.6209 2.2235 1.3557 1.3557 1.2481
1.2481 1.0106 1.0106 0.8755 0.8755 0.7908 0.7908 0.6463 0.5028 0.5028
0.5503 0.5408 0.5408 0.0819 0.4228 0.3622 0.3622 0.3222 0.3222 0.3252
0.3120 0.2876 0.2663 0.2663 0.2100 0.2404 0.2455 0.2433 0.1885 0.1848
0.1754 0.1717 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.10764092
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406720.35018719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05776892
PAW double counting = 61564.82011558 -59943.39390044
entropy T*S EENTRO = -0.00001146
eigenvalues EBANDS = -2541.49612840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81456764 eV
energy without entropy = -417.81455619 energy(sigma->0) = -417.81456383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.3215243E-01 (-0.3411021E-04)
number of electron 674.0000010 magnetization 0.1756759
augmentation part 200.2227122 magnetization 0.1066401
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.102729 electrons x Angstroem
Tr[quadrupol] -14250.800952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction -4.491761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17969E-01 rms(broyden)= 0.17968E-01
rms(prec ) = 0.20311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
23.2796 9.6123 3.5327 3.5327 2.6760 2.6760 2.2467 1.3910 1.3910 1.2523
1.2523 1.0260 1.0260 0.8795 0.8795 0.8508 0.8508 0.6852 0.5654 0.5654
0.5032 0.5032 0.5056 0.5056 0.4594 0.0819 0.3222 0.3222 0.3504 0.3323
0.3323 0.3084 0.2821 0.2660 0.2660 0.2100 0.2402 0.2454 0.2434 0.1885
0.1848 0.1754 0.1717 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.16031393
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406720.99007927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03251159
PAW double counting = 61566.61642262 -59945.20319782
entropy T*S EENTRO = -0.00006457
eigenvalues EBANDS = -2540.90276096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84672007 eV
energy without entropy = -417.84665550 energy(sigma->0) = -417.84669855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) :-0.1221177E-01 (-0.2182688E-04)
number of electron 674.0000010 magnetization 0.1210856
augmentation part 200.2216557 magnetization 0.0801863
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.107975 electrons x Angstroem
Tr[quadrupol] -14250.851230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction -4.398983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11632E-01 rms(broyden)= 0.11631E-01
rms(prec ) = 0.14349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
22.7187 10.1064 2.9369 2.9369 2.1561 2.1561 1.8778 1.8778 1.1023 1.1023
0.9869 0.9869 0.7825 0.7825 0.5511 0.5511 0.6369 0.6369 0.6338 0.5529
0.0871 0.3989 0.3989 0.3546 0.3546 0.1660 0.1715 0.1794 0.1845 0.1893
0.2084 0.3255 0.3021 0.2957 0.2738 0.2669 0.2575 0.2371 0.2440 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.25305886
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406722.41477745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03179602
PAW double counting = 61565.75842474 -59944.34611337
entropy T*S EENTRO = -0.00007219
eigenvalues EBANDS = -2539.58138284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85893184 eV
energy without entropy = -417.85885965 energy(sigma->0) = -417.85890778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10541
total energy-change (2. order) :-0.6617730E-02 (-0.1440932E-04)
number of electron 674.0000010 magnetization 0.1196595
augmentation part 200.2209338 magnetization 0.0866784
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.112918 electrons x Angstroem
Tr[quadrupol] -14250.892944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -4.263466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82377E-02 rms(broyden)= 0.82375E-02
rms(prec ) = 0.10240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5402
22.7639 10.6602 2.9361 2.9361 2.4035 2.4035 2.0351 2.0351 1.1185 1.1185
0.9735 0.9735 0.7861 0.7861 0.7328 0.5503 0.5503 0.6399 0.6399 0.5685
0.0888 0.4355 0.3977 0.3977 0.3573 0.3394 0.1660 0.1715 0.1797 0.1845
0.1891 0.2083 0.3153 0.3071 0.2936 0.2666 0.2675 0.2370 0.2471 0.2471
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.38854422
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406723.55184801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03625429
PAW double counting = 61565.43991437 -59944.03273639
entropy T*S EENTRO = -0.00014946
eigenvalues EBANDS = -2538.58566299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86554957 eV
energy without entropy = -417.86540011 energy(sigma->0) = -417.86549975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9991
total energy-change (2. order) :-0.3044452E-02 (-0.1174441E-04)
number of electron 674.0000010 magnetization 0.0670950
augmentation part 200.2207479 magnetization 0.0362181
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.117425 electrons x Angstroem
Tr[quadrupol] -14250.937688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -4.083280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63587E-02 rms(broyden)= 0.63586E-02
rms(prec ) = 0.75456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
22.8082 10.9225 2.9270 2.9270 2.5601 2.5601 2.0973 2.0973 1.1308 1.1308
1.0330 1.0330 0.7920 0.7920 0.8335 0.5496 0.5496 0.6325 0.6325 0.6075
0.5524 0.0873 0.3966 0.3966 0.3964 0.3561 0.3326 0.1660 0.1715 0.1786
0.1845 0.1889 0.2085 0.3163 0.3013 0.2965 0.2665 0.2675 0.2373 0.2397
0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56869960
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406724.66011993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04036203
PAW double counting = 61565.41545068 -59944.01718082
entropy T*S EENTRO = -0.00014778
eigenvalues EBANDS = -2537.65579220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86859402 eV
energy without entropy = -417.86844624 energy(sigma->0) = -417.86854476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8732
total energy-change (2. order) :-0.1305158E-02 (-0.5517870E-05)
number of electron 674.0000010 magnetization 0.0511990
augmentation part 200.2205088 magnetization 0.0344244
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.120587 electrons x Angstroem
Tr[quadrupol] -14250.983764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction -3.833461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38384E-02 rms(broyden)= 0.38382E-02
rms(prec ) = 0.43054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5286
22.8055 11.0499 2.9226 2.9226 2.6975 2.6975 2.0958 2.0958 1.1309 1.1309
1.0743 1.0743 0.9214 0.7947 0.7947 0.5480 0.5480 0.6471 0.6471 0.6532
0.5198 0.5198 0.0883 0.3974 0.3974 0.3670 0.3534 0.1660 0.1715 0.1804
0.1843 0.1892 0.2079 0.3184 0.3184 0.3032 0.2961 0.2644 0.2674 0.2456
0.2456 0.2397 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.81849645
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406725.71883219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04471949
PAW double counting = 61564.95246162 -59943.56174402
entropy T*S EENTRO = -0.00015273
eigenvalues EBANDS = -2536.84498221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86989918 eV
energy without entropy = -417.86974645 energy(sigma->0) = -417.86984827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7479
total energy-change (2. order) :-0.1031637E-02 (-0.2208958E-05)
number of electron 674.0000010 magnetization 0.0679726
augmentation part 200.2201780 magnetization 0.0550936
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.122988 electrons x Angstroem
Tr[quadrupol] -14251.020635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction -3.542837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29850E-02 rms(broyden)= 0.29849E-02
rms(prec ) = 0.32822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
22.7081 11.1579 2.9180 2.9180 2.8489 2.8489 2.1135 2.1135 1.1400 1.1400
1.0823 1.0823 1.0720 0.8111 0.8111 0.7947 0.5421 0.5421 0.6434 0.6434
0.5840 0.5840 0.0880 0.3976 0.3893 0.3893 0.3554 0.1660 0.1714 0.1806
0.1844 0.1892 0.2075 0.3371 0.3212 0.3026 0.3006 0.2956 0.2650 0.2671
0.2375 0.2392 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10910350
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406726.45251897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04679426
PAW double counting = 61564.32621698 -59942.93599079
entropy T*S EENTRO = -0.00015164
eigenvalues EBANDS = -2536.40451856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87093082 eV
energy without entropy = -417.87077918 energy(sigma->0) = -417.87088027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7344
total energy-change (2. order) :-0.1279285E-02 (-0.2109502E-05)
number of electron 674.0000010 magnetization 0.0469461
augmentation part 200.2197417 magnetization 0.0296375
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.125565 electrons x Angstroem
Tr[quadrupol] -14251.077542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction -2.867782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33462E-02 rms(broyden)= 0.33461E-02
rms(prec ) = 0.34314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
21.3993 10.6901 2.6885 2.6885 2.6435 2.3960 2.0518 1.4744 1.0350 1.0350
0.8740 0.8740 0.9337 0.7840 0.7840 0.5949 0.5817 0.4909 0.4909 0.4771
0.1190 0.4071 0.4071 0.3715 0.3419 0.1657 0.1717 0.1846 0.1896 0.3129
0.2977 0.2977 0.2859 0.2859 0.2304 0.2304 0.2436 0.2436 0.2347 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.78413973
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406727.23705840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04858994
PAW double counting = 61563.62822182 -59942.23643186
entropy T*S EENTRO = -0.00015959
eigenvalues EBANDS = -2536.29964614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87221010 eV
energy without entropy = -417.87205051 energy(sigma->0) = -417.87215690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6939
total energy-change (2. order) :-0.6966419E-03 (-0.1295972E-05)
number of electron 674.0000010 magnetization 0.0377459
augmentation part 200.2197515 magnetization 0.0252043
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.126989 electrons x Angstroem
Tr[quadrupol] -14251.152229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction -1.763656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22590E-02 rms(broyden)= 0.22589E-02
rms(prec ) = 0.24081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
21.3975 10.8361 2.6882 2.6882 2.7655 2.2841 2.2841 1.4740 1.0778 1.0778
1.0905 0.8734 0.8734 0.7715 0.7715 0.6398 0.5866 0.4984 0.4984 0.1000
0.4907 0.4201 0.4201 0.4019 0.3522 0.3406 0.3322 0.1657 0.1716 0.1846
0.1897 0.3117 0.2850 0.2850 0.2170 0.2688 0.2650 0.2338 0.2338 0.2439
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88825512
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406727.89199538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04995149
PAW double counting = 61563.08722493 -59941.69682525
entropy T*S EENTRO = -0.00015423
eigenvalues EBANDS = -2536.74949782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87290674 eV
energy without entropy = -417.87275251 energy(sigma->0) = -417.87285533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6586
total energy-change (2. order) :-0.4828840E-03 (-0.5861190E-06)
number of electron 674.0000010 magnetization 0.0237305
augmentation part 200.2196087 magnetization 0.0128019
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.127980 electrons x Angstroem
Tr[quadrupol] -14251.217021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction -0.631881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14262E-02 rms(broyden)= 0.14261E-02
rms(prec ) = 0.14619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
21.4582 10.9558 2.6469 2.6469 3.0024 2.3791 2.3791 1.4846 1.2575 1.0651
1.0651 0.8803 0.8803 0.7774 0.7774 0.7781 0.6012 0.4985 0.4985 0.5490
0.5490 0.0987 0.3978 0.3978 0.3826 0.1656 0.1717 0.1846 0.1902 0.3460
0.3376 0.3283 0.2031 0.3070 0.2894 0.2894 0.2377 0.2377 0.2446 0.2446
0.2671 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02002319
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406728.21768994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05056622
PAW double counting = 61562.71773058 -59941.32731389
entropy T*S EENTRO = -0.00015726
eigenvalues EBANDS = -2537.55668294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87338963 eV
energy without entropy = -417.87323237 energy(sigma->0) = -417.87333721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6559
total energy-change (2. order) :-0.4179713E-03 (-0.4638816E-06)
number of electron 674.0000010 magnetization 0.0239409
augmentation part 200.2196861 magnetization 0.0165977
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.128182 electrons x Angstroem
Tr[quadrupol] -14251.319475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction 1.279355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99469E-03 rms(broyden)= 0.99448E-03
rms(prec ) = 0.11025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
21.4049 10.9996 2.6510 2.6510 3.0972 2.3604 2.3604 1.5121 1.5121 1.0349
1.0349 0.8783 0.8783 0.8998 0.8047 0.8047 0.6314 0.5264 0.5264 0.5768
0.5373 0.0979 0.4021 0.4021 0.3879 0.3651 0.1656 0.1716 0.1846 0.1913
0.1913 0.2925 0.2925 0.3283 0.3163 0.3060 0.2890 0.2620 0.2620 0.2578
0.2413 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93125706
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406728.47333184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05085093
PAW double counting = 61562.53364679 -59941.14485989
entropy T*S EENTRO = -0.00015918
eigenvalues EBANDS = -2539.21134586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87380760 eV
energy without entropy = -417.87364842 energy(sigma->0) = -417.87375454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6305
total energy-change (2. order) :-0.2789326E-03 (-0.5052052E-06)
number of electron 674.0000010 magnetization 0.0216263
augmentation part 200.2196503 magnetization 0.0146706
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.131993 electrons x Angstroem
Tr[quadrupol] -14251.018910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000510 eV
added-field ion interaction -4.589861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31270E-02 rms(broyden)= 0.31268E-02
rms(prec ) = 0.44996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
21.4136 11.0096 3.4301 2.6497 2.6497 2.3730 2.2963 1.8145 1.4133 0.8699
0.8699 1.0034 1.0034 0.9107 0.9107 0.9048 0.6763 0.5927 0.5927 0.5924
0.5924 0.0169 0.4285 0.3987 0.3987 0.3934 0.3516 0.1657 0.1716 0.1791
0.1846 0.1892 0.3330 0.3109 0.3109 0.2922 0.2807 0.2807 0.2653 0.2499
0.2499 0.2401 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.06201272
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406728.54974078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05064957
PAW double counting = 61562.60679366 -59941.21920808
entropy T*S EENTRO = -0.00016617
eigenvalues EBANDS = -2533.26456185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87408653 eV
energy without entropy = -417.87392036 energy(sigma->0) = -417.87403114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5049
total energy-change (2. order) :-0.9004673E-04 (-0.2140901E-06)
number of electron 674.0000010 magnetization 0.0193045
augmentation part 200.2196241 magnetization 0.0129667
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.134448 electrons x Angstroem
Tr[quadrupol] -14250.878296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000529 eV
added-field ion interaction -7.483224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41496E-02 rms(broyden)= 0.41495E-02
rms(prec ) = 0.60749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
12.5984 3.7601 2.3362 2.3362 2.5581 2.5581 1.6802 1.4599 1.0330 1.0330
1.1621 1.0175 1.0175 0.6875 0.6875 0.7293 0.7293 0.0031 0.6513 0.4733
0.4733 0.4813 0.3963 0.1659 0.1717 0.1778 0.1853 0.3419 0.3419 0.3329
0.3329 0.3103 0.2914 0.2748 0.2621 0.2435 0.2435 0.2410 0.2410 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.16862990
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406728.63804170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05090838
PAW double counting = 61562.61236520 -59941.22539207
entropy T*S EENTRO = -0.00016586
eigenvalues EBANDS = -2530.28261483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87417658 eV
energy without entropy = -417.87401072 energy(sigma->0) = -417.87412129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4223
total energy-change (2. order) : 0.7780109E-06 (-0.1019384E-06)
number of electron 674.0000010 magnetization 0.0193045
augmentation part 200.2196241 magnetization 0.0129667
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.135581 electrons x Angstroem
Tr[quadrupol] -14250.815879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction -8.759873 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.89197211
Ewald energy TEWEN = 356816.48950109
-Hartree energ DENC = -406728.64456199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05097773
PAW double counting = 61562.59866026 -59941.21167422
entropy T*S EENTRO = -0.00016975
eigenvalues EBANDS = -2528.99951434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87417580 eV
energy without entropy = -417.87400605 energy(sigma->0) = -417.87411922
--------------------------------------------------------------------------------------------------------
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 -73.8267 2 -73.8286 3 -73.8295 4 -73.8324 5 -73.8158
6 -73.8044 7 -73.8145 8 -73.8171 9 -73.8386 10 -73.8219
11 -73.8389 12 -73.8082 13 -73.8303 14 -73.8354 15 -73.8392
16 -73.8262 17 -74.3543 18 -74.3568 19 -74.3396 20 -74.3288
21 -74.3572 22 -74.3514 23 -74.3355 24 -74.3543 25 -74.3227
26 -74.3471 27 -74.3450 28 -74.3503 29 -74.3598 30 -74.3582
31 -74.3534 32 -74.3188 33 -74.3515 34 -74.3426 35 -74.3553
36 -74.3580 37 -74.3533 38 -74.3473 39 -74.3484 40 -74.3561
41 -74.3311 42 -74.3403 43 -74.3407 44 -74.3274 45 -74.3224
46 -74.3457 47 -74.3753 48 -74.3449 49 -73.8383 50 -73.8525
51 -73.8498 52 -73.8644 53 -74.2363 54 -73.8191 55 -73.8400
56 -73.8586 57 -73.8630 58 -73.8424 59 -73.8500 60 -73.8374
61 -73.8633 62 -73.8372 63 -73.8181 64 -73.8614 65 -40.3844
66 -39.6117 67 -39.3973 68 -40.6519 69 -76.9330 70 -77.1903
71 -76.9157 72 -75.8544 73 -95.1459
E-fermi : -0.1819 XC(G=0): -5.1105 alpha+bet : -5.3968
Fermi energy: -0.1818529816
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5207 1.00000
2 -21.4970 1.00000
3 -21.0828 1.00000
4 -20.4374 1.00000
5 -12.7092 1.00000
6 -9.7997 1.00000
7 -9.7724 1.00000
8 -9.3969 1.00000
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305 -0.7135 1.00000
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309 -0.6038 1.00000
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315 -0.4479 1.00000
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317 -0.3998 1.00000
318 -0.3409 1.00003
319 -0.3231 1.00024
320 -0.3183 1.00039
321 -0.3131 1.00065
322 -0.2221 0.99125
323 -0.1995 0.77960
324 -0.1674 0.26615
325 -0.1631 0.20566
326 -0.1561 0.12188
327 -0.1464 0.03680
328 -0.1462 0.03569
329 -0.1442 0.02318
330 -0.1403 0.00234
331 -0.1375 -0.00926
332 -0.1313 -0.02621
333 -0.1280 -0.03133
334 -0.1258 -0.03355
335 -0.1048 -0.02577
336 -0.0803 -0.00721
337 -0.0775 -0.00596
338 -0.0729 -0.00429
339 0.0487 -0.00000
340 0.0614 -0.00000
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343 0.0925 -0.00000
344 0.0966 -0.00000
345 0.0979 -0.00000
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347 0.1105 -0.00000
348 0.1114 -0.00000
349 0.1178 -0.00000
350 0.1213 -0.00000
351 0.1256 -0.00000
352 0.1279 -0.00000
353 0.2693 -0.00000
354 0.3833 -0.00000
355 0.3843 -0.00000
356 0.4017 -0.00000
357 0.4324 -0.00000
358 0.4339 -0.00000
359 0.4339 -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) -37.82414
E6 (eV) : -20.0098
E8 (eV) : -17.8143
% 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 392246.31020392081.38183************ -234.09913 -154.99137 125.20115
Hartree402575.63138402401.51875************ -197.96726 -132.54149 94.09532
E(xc) -2991.47116 -2991.28488 -3009.61783 -0.12859 -0.16460 0.09195
Local ************************813602.68224 430.54055 291.26745 -214.70664
n-local 304.78763 301.70960 244.57132 0.60442 1.74349 2.12133
augment 3338.01275 3338.70619 3448.39556 -0.27657 -1.04006 -0.74067
Kinetic 9879.80804 9861.87150 10141.21060 1.08786 -3.45758 -5.58498
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79659 -39.74265 -26.91179 0.02691 0.01908 -0.01190
-------------------------------------------------------------------------------------
Total -67.83088 -67.91574 -3.21683 -0.21183 0.83492 0.46556
in kB -35.14027 -35.18423 -1.66650 -0.10974 0.43253 0.24119
external pressure = -24.00 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
-----------------------------------------------------------------------------------------------
-.534E-01 -.685E+00 0.288E+04 0.391E-01 0.673E+00 -.288E+04 0.141E-01 0.158E-01 -.106E+01 -.830E-03 -.310E-02 -.106E+00
0.492E+00 0.784E+00 0.288E+04 -.501E+00 -.768E+00 -.288E+04 0.895E-02 -.183E-01 -.996E+00 -.150E-02 0.383E-02 -.107E+00
0.184E+01 -.672E+00 0.288E+04 -.180E+01 0.658E+00 -.287E+04 -.444E-01 0.216E-01 -.104E+01 0.138E-02 -.128E-02 -.105E+00
0.150E+01 0.142E+01 0.287E+04 -.150E+01 -.139E+01 -.287E+04 0.568E-04 -.394E-01 -.104E+01 0.222E-02 0.492E-02 -.107E+00
-.418E+00 -.764E+00 0.288E+04 0.388E+00 0.741E+00 -.288E+04 0.267E-01 0.289E-01 -.107E+01 0.821E-03 -.470E-02 -.104E+00
0.842E+00 0.330E+01 0.288E+04 -.827E+00 -.319E+01 -.288E+04 -.157E-01 -.116E+00 -.105E+01 0.303E-02 0.375E-02 -.105E+00
0.175E+01 -.362E+00 0.288E+04 -.168E+01 0.341E+00 -.288E+04 -.792E-01 0.266E-01 -.105E+01 0.202E-02 -.240E-02 -.104E+00
0.282E+00 0.107E+01 0.288E+04 -.304E+00 -.105E+01 -.288E+04 0.224E-01 -.217E-01 -.105E+01 -.168E-03 0.297E-02 -.105E+00
-.520E+00 0.617E+00 0.287E+04 0.552E+00 -.597E+00 -.287E+04 -.301E-01 -.222E-01 -.106E+01 0.140E-02 0.348E-02 -.109E+00
-.176E+01 -.160E+01 0.288E+04 0.173E+01 0.157E+01 -.288E+04 0.374E-01 0.320E-01 -.105E+01 -.960E-03 -.499E-02 -.108E+00
-.143E+01 0.235E-01 0.288E+04 0.142E+01 -.285E-01 -.288E+04 0.149E-01 0.526E-02 -.100E+01 -.212E-02 0.236E-02 -.110E+00
-.171E-01 -.124E+01 0.288E+04 0.294E-01 0.126E+01 -.288E+04 -.951E-02 -.755E-02 -.943E+00 0.408E-03 -.275E-02 -.107E+00
-.540E-01 0.115E+01 0.288E+04 0.865E-01 -.113E+01 -.288E+04 -.327E-01 -.189E-01 -.108E+01 0.845E-03 0.318E-02 -.107E+00
0.131E+00 -.726E+00 0.288E+04 -.104E+00 0.753E+00 -.288E+04 -.222E-01 -.201E-01 -.106E+01 -.340E-03 -.260E-02 -.106E+00
-.105E+01 0.108E+00 0.288E+04 0.103E+01 -.105E+00 -.288E+04 0.237E-01 -.390E-02 -.100E+01 -.370E-02 0.245E-02 -.108E+00
-.123E+01 -.152E+01 0.288E+04 0.119E+01 0.151E+01 -.288E+04 0.418E-01 0.112E-01 -.106E+01 -.248E-02 -.515E-02 -.106E+00
0.111E+00 -.124E+01 0.107E+04 -.987E-01 0.126E+01 -.107E+04 -.115E-01 -.161E-01 -.377E+00 -.273E-02 -.686E-02 -.357E+00
-.154E+01 -.471E-01 0.108E+04 0.154E+01 0.598E-01 -.108E+04 -.112E-01 -.124E-01 -.420E+00 -.117E-02 -.464E-02 -.352E+00
-.219E+01 -.175E+01 0.108E+04 0.216E+01 0.181E+01 -.107E+04 0.408E-01 -.511E-01 -.366E+00 -.324E-02 -.507E-02 -.353E+00
0.289E+01 0.179E+00 0.108E+04 -.285E+01 -.139E+00 -.108E+04 -.436E-01 -.336E-01 -.346E+00 -.247E-02 -.588E-02 -.356E+00
-.159E-01 0.136E+01 0.107E+04 0.385E-02 -.136E+01 -.107E+04 0.148E-01 -.448E-02 -.372E+00 -.434E-02 0.148E-02 -.363E+00
0.282E+01 0.321E+01 0.108E+04 -.280E+01 -.321E+01 -.107E+04 -.285E-01 -.124E-01 -.387E+00 -.444E-02 0.312E-02 -.363E+00
0.967E+00 -.931E+00 0.107E+04 -.959E+00 0.949E+00 -.107E+04 -.265E-02 -.210E-01 -.326E+00 -.204E-02 0.185E-02 -.359E+00
0.108E+01 0.220E+01 0.108E+04 -.104E+01 -.224E+01 -.108E+04 -.500E-01 0.164E-01 -.382E+00 -.885E-03 0.359E-02 -.358E+00
-.288E+01 0.696E-01 0.107E+04 0.282E+01 0.103E-01 -.107E+04 0.600E-01 -.834E-01 -.437E+00 0.280E-02 0.318E-03 -.353E+00
-.545E+00 -.573E+01 0.106E+04 0.535E+00 0.574E+01 -.106E+04 0.690E-02 -.912E-02 -.385E+00 0.339E-02 -.207E-02 -.354E+00
0.167E+01 0.548E+00 0.107E+04 -.168E+01 -.539E+00 -.107E+04 -.118E-02 -.904E-02 -.364E+00 0.865E-03 -.162E-02 -.357E+00
0.246E+01 -.467E+01 0.107E+04 -.242E+01 0.469E+01 -.107E+04 -.442E-01 -.141E-01 -.359E+00 0.261E-02 -.348E-02 -.357E+00
-.257E+01 0.337E+01 0.108E+04 0.257E+01 -.337E+01 -.108E+04 -.468E-02 -.218E-01 -.409E+00 0.446E-02 0.584E-02 -.358E+00
-.833E+00 0.948E+00 0.107E+04 0.825E+00 -.973E+00 -.107E+04 0.297E-02 0.210E-01 -.407E+00 0.280E-02 0.365E-02 -.362E+00
-.111E+01 0.441E+01 0.108E+04 0.106E+01 -.440E+01 -.108E+04 0.578E-01 -.201E-01 -.398E+00 0.874E-03 0.552E-02 -.362E+00
-.191E-01 -.113E+01 0.106E+04 0.432E-01 0.101E+01 -.106E+04 -.266E-01 0.123E+00 -.450E+00 0.358E-02 0.397E-02 -.360E+00
0.134E+02 0.182E+02 -.738E+03 -.134E+02 -.182E+02 0.738E+03 -.653E-01 -.508E-01 0.319E+00 0.996E-04 0.812E-02 -.366E+00
0.189E+02 -.224E+01 -.742E+03 -.189E+02 0.229E+01 0.742E+03 -.106E+00 -.724E-01 0.229E+00 0.305E-03 -.291E-02 -.363E+00
0.792E+01 0.958E+01 -.751E+03 -.800E+01 -.956E+01 0.751E+03 0.627E-01 -.384E-01 0.482E+00 -.692E-02 0.403E-02 -.367E+00
-.678E+00 -.311E+01 -.754E+03 0.658E+00 0.305E+01 0.753E+03 0.157E-01 0.581E-01 0.462E+00 -.679E-02 -.763E-02 -.361E+00
0.477E+01 0.153E+02 -.760E+03 -.473E+01 -.153E+02 0.760E+03 -.399E-01 -.274E-01 0.395E+00 0.105E-02 0.313E-02 -.364E+00
-.555E+01 -.780E+01 -.765E+03 0.552E+01 0.778E+01 0.765E+03 0.322E-01 0.322E-01 0.411E+00 -.739E-02 -.115E-01 -.360E+00
0.317E+01 0.432E+01 -.767E+03 -.319E+01 -.434E+01 0.767E+03 0.231E-01 0.131E-01 0.426E+00 -.670E-02 -.943E-03 -.365E+00
0.761E+01 -.490E+01 -.762E+03 -.759E+01 0.495E+01 0.762E+03 -.380E-01 -.420E-01 0.353E+00 0.956E-03 -.696E-02 -.362E+00
-.177E+02 -.851E+01 -.741E+03 0.176E+02 0.845E+01 0.741E+03 0.478E-01 0.587E-01 0.422E+00 -.112E-02 -.305E-02 -.357E+00
-.777E+01 0.163E+02 -.732E+03 0.785E+01 -.162E+02 0.732E+03 -.767E-01 -.886E-01 0.490E+00 0.755E-02 0.115E-01 -.361E+00
-.125E+01 -.674E+01 -.739E+03 0.107E+01 0.689E+01 0.739E+03 0.156E+00 -.180E+00 0.139E-01 0.775E-02 0.174E-02 -.358E+00
-.134E+02 0.699E+01 -.760E+03 0.133E+02 -.700E+01 0.760E+03 0.384E-01 -.172E-01 0.352E+00 -.725E-03 0.769E-02 -.361E+00
-.702E+01 -.198E+02 -.753E+03 0.701E+01 0.197E+02 0.753E+03 0.361E-02 0.445E-01 0.358E+00 -.616E-03 -.927E-02 -.359E+00
-.378E+01 -.224E+01 -.765E+03 0.372E+01 0.223E+01 0.765E+03 0.562E-01 -.218E-01 0.477E+00 -.683E-03 0.280E-02 -.365E+00
0.543E+01 -.232E+02 -.779E+03 -.541E+01 0.229E+02 0.780E+03 -.383E-01 0.403E+00 -.170E+00 0.703E-02 -.380E-02 -.359E+00
-.401E+01 0.778E+01 -.756E+03 0.407E+01 -.776E+01 0.756E+03 -.637E-01 -.392E-01 0.504E+00 0.636E-02 0.699E-02 -.364E+00
0.281E+02 0.623E+02 -.243E+04 -.278E+02 -.627E+02 0.243E+04 -.347E+00 0.394E+00 0.118E+01 0.732E-02 0.922E-02 -.115E+00
0.372E+02 0.618E+02 -.260E+04 -.371E+02 -.619E+02 0.260E+04 -.558E-01 0.533E-01 0.105E+01 -.105E-02 0.208E-02 -.111E+00
0.770E+02 0.503E+02 -.253E+04 -.773E+02 -.510E+02 0.253E+04 0.317E+00 0.668E+00 0.134E+01 -.199E-02 0.479E-02 -.120E+00
-.490E+01 0.835E+02 -.256E+04 0.490E+01 -.834E+02 0.256E+04 0.762E-02 -.720E-01 0.731E+00 0.588E-02 0.787E-02 -.110E+00
0.379E+02 -.777E+02 -.241E+04 -.375E+02 0.781E+02 0.241E+04 -.347E+00 -.290E+00 0.196E+01 0.630E-02 -.883E-03 -.107E+00
0.199E+02 -.244E+02 -.260E+04 -.200E+02 0.247E+02 0.260E+04 0.105E+00 -.352E+00 0.101E+01 0.412E-02 -.219E-02 -.111E+00
0.523E+02 -.170E+02 -.258E+04 -.530E+02 0.171E+02 0.258E+04 0.619E+00 -.847E-01 0.137E+01 -.290E-02 -.482E-02 -.117E+00
0.871E+01 0.903E+01 -.263E+04 -.874E+01 -.896E+01 0.263E+04 0.295E-01 -.800E-01 0.999E+00 -.242E-02 -.687E-02 -.110E+00
0.789E+01 0.105E+02 -.263E+04 -.787E+01 -.105E+02 0.263E+04 -.351E-01 0.533E-02 0.977E+00 -.515E-02 0.927E-03 -.114E+00
-.221E+02 0.122E+02 -.261E+04 0.220E+02 -.122E+02 0.261E+04 0.802E-01 0.179E-01 0.970E+00 -.764E-02 0.290E-02 -.118E+00
-.396E+02 0.241E+02 -.261E+04 0.396E+02 -.241E+02 0.261E+04 0.872E-02 -.352E-01 0.939E+00 0.276E-03 0.748E-02 -.115E+00
-.904E+02 0.239E+02 -.250E+04 0.903E+02 -.240E+02 0.250E+04 0.107E+00 0.147E+00 0.165E+00 0.205E-02 0.719E-02 -.115E+00
-.208E+02 -.396E+02 -.262E+04 0.207E+02 0.395E+02 0.261E+04 0.456E-01 0.455E-01 0.103E+01 -.474E-02 -.104E-01 -.114E+00
-.439E+02 -.872E+02 -.247E+04 0.444E+02 0.869E+02 0.247E+04 -.426E+00 0.271E+00 -.126E+00 0.310E-02 -.356E-02 -.117E+00
-.783E+01 -.685E+02 -.260E+04 0.802E+01 0.687E+02 0.260E+04 -.198E+00 -.254E+00 0.967E+00 0.297E-02 -.610E-02 -.114E+00
-.562E+02 -.355E+02 -.259E+04 0.561E+02 0.355E+02 0.259E+04 0.274E-01 0.248E-01 0.996E+00 -.685E-02 -.746E-02 -.116E+00
-.194E+02 0.314E+02 -.225E+03 0.193E+02 -.321E+02 0.216E+03 -.474E-01 0.653E+00 0.783E+01 0.223E-03 0.146E-03 0.904E-02
-.166E+02 -.169E+02 -.236E+03 0.167E+02 0.167E+02 0.231E+03 -.318E-01 0.430E+00 0.582E+01 0.311E-03 -.105E-03 0.827E-02
0.605E+00 0.392E+02 -.318E+03 0.262E+01 -.441E+02 0.321E+03 -.332E+01 0.518E+01 -.225E+01 0.657E-03 -.800E-03 0.987E-02
-.114E+02 -.878E+02 -.347E+03 0.140E+02 0.944E+02 0.351E+03 -.271E+01 -.680E+01 -.363E+01 0.531E-03 0.146E-02 0.106E-01
-.141E+03 -.269E+03 -.176E+04 0.154E+03 0.304E+03 0.178E+04 -.132E+02 -.345E+02 -.155E+02 0.206E-02 0.195E-02 0.599E-01
0.167E+03 -.621E+02 -.188E+04 -.201E+03 0.531E+02 0.186E+04 0.347E+02 0.914E+01 0.159E+02 -.176E-02 -.724E-03 0.582E-01
-.201E+03 0.231E+03 -.176E+04 0.224E+03 -.256E+03 0.178E+04 -.231E+02 0.254E+02 -.233E+02 0.233E-02 -.857E-03 0.613E-01
0.261E+03 0.137E+03 -.174E+04 -.300E+03 -.152E+03 0.173E+04 0.397E+02 0.151E+02 0.113E+02 -.446E-03 -.891E-03 0.621E-01
-.577E+02 -.605E+01 -.191E+04 0.545E+02 0.671E+01 0.193E+04 0.271E+01 -.109E+01 -.179E+02 0.153E-02 0.321E-03 0.631E-01
-----------------------------------------------------------------------------------------------
-.346E+02 -.137E+02 0.381E+02 0.853E-13 0.711E-13 -.164E-10 0.346E+02 0.137E+02 -.234E+02 0.494E-02 0.192E-03 -.147E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96068 6.34638 0.04884 -0.000998 0.001460 -0.005576
9.57629 8.74895 0.04781 -0.001280 0.001617 -0.006372
8.19091 6.34743 0.05840 -0.001978 0.006819 0.013583
6.80414 8.74790 0.05888 0.000372 -0.000302 0.015093
12.34567 3.94586 0.04799 -0.002291 0.001855 -0.018257
10.96172 1.54790 0.04857 0.001843 -0.001342 -0.000539
9.57720 3.94663 0.05125 -0.000208 0.003744 0.001007
2.64557 1.54738 0.04328 0.000995 0.001533 -0.017089
15.12007 8.74826 0.05964 0.003310 0.001199 0.015304
13.73196 6.34798 0.05363 0.003202 0.006147 -0.005848
12.34605 8.74799 0.05363 0.001489 0.002613 -0.002161
5.41904 6.34724 0.05612 0.003145 0.007015 0.023797
8.19088 1.54704 0.05059 0.000714 0.001403 -0.001017
6.80550 3.94694 0.05936 0.004647 0.004051 0.003315
5.41784 1.54587 0.05398 0.001881 0.001317 -0.005651
4.03221 3.94537 0.05373 0.002213 0.003697 -0.016016
12.34664 7.14476 2.34619 -0.002570 -0.000160 -0.011690
10.95926 4.74299 2.34789 -0.008249 -0.004373 -0.007445
9.57309 7.14840 2.34676 0.003739 0.001976 0.001387
13.73426 4.74496 2.34095 -0.004806 0.000064 -0.018072
10.96025 9.54449 2.34973 -0.001736 -0.004099 -0.005174
4.03320 2.34375 2.34530 -0.007688 -0.007201 -0.022849
8.19056 9.54535 2.34239 0.003335 -0.001801 -0.002381
12.34607 2.34064 2.34255 -0.015563 -0.015291 -0.022009
8.18432 4.74865 2.35755 0.005272 -0.003154 0.004920
6.79825 7.14144 2.36616 0.000369 -0.000218 0.029942
5.41776 4.74619 2.35689 -0.003772 -0.001719 -0.007056
15.12299 7.14227 2.35903 -0.003627 -0.004022 0.016344
9.57545 2.34290 2.34745 0.002360 -0.010569 -0.004293
13.73137 9.54312 2.34866 -0.002746 -0.000902 0.002935
6.80175 2.34403 2.34986 0.009756 -0.007684 -0.009759
16.50519 9.53384 2.35911 0.001172 -0.001770 0.006974
5.42180 3.13568 4.60695 -0.008460 -0.019314 -0.039381
4.02666 5.53526 4.60777 -0.008976 -0.022496 -0.032905
2.63417 3.13494 4.59067 -0.020834 -0.014545 -0.049092
12.33943 5.53264 4.59587 -0.012137 -0.008583 -0.030400
6.80718 0.74101 4.60601 0.002274 -0.005238 -0.022617
10.95838 7.93509 4.60431 0.000472 -0.000357 -0.024488
4.02811 0.73809 4.60249 -0.005162 -0.004252 -0.026018
13.73022 7.94301 4.60557 -0.007517 -0.006182 -0.017419
9.57090 5.53385 4.61039 0.002440 -0.007258 -0.021341
8.19454 3.14125 4.60819 0.009481 -0.011354 -0.019268
6.79614 5.54041 4.63628 -0.012948 -0.028076 -0.032471
10.95520 3.13699 4.61223 -0.014759 -0.012125 -0.017661
8.18922 7.93905 4.60994 -0.004763 0.006566 -0.020463
1.25358 0.73523 4.60145 -0.004877 -0.021928 -0.010208
5.41668 7.91701 4.65298 -0.006419 0.005145 -0.021603
9.57743 0.73837 4.60246 0.000458 -0.009993 -0.007427
6.81286 3.90153 6.90612 -0.010058 -0.034759 0.015577
5.41589 1.51983 6.90319 -0.013057 -0.025080 0.011460
4.00756 3.89088 6.86428 -0.017123 -0.017105 -0.009444
8.18638 1.52782 6.91451 0.009356 -0.018404 0.008296
5.39946 6.30098 6.93822 0.014774 0.011092 0.056918
15.10499 8.74607 6.90143 -0.013250 -0.010840 0.035309
13.69791 6.33220 6.87423 -0.017258 -0.012992 -0.000979
12.33798 8.73507 6.90109 -0.006216 -0.014712 0.017674
2.63950 1.52290 6.90111 -0.021503 -0.023109 0.005035
12.33513 3.92554 6.90447 -0.016363 -0.008168 0.008312
10.95668 1.53070 6.90636 -0.005320 -0.008083 0.031792
9.57249 3.92555 6.93654 0.009576 0.000682 -0.003809
9.57021 8.72689 6.90128 -0.005026 -0.005038 0.020832
8.19867 6.32611 6.91505 0.015360 -0.028950 0.091955
6.80930 8.73751 6.90759 -0.005410 -0.002009 0.039618
10.95220 6.32737 6.90520 -0.009600 -0.001289 0.020947
8.78754 3.21511 9.24539 -0.132368 -0.035974 -0.855667
8.33515 5.62568 9.03643 0.003049 0.200430 0.724510
5.61300 5.12573 9.43613 -0.088681 0.364853 0.019379
5.40606 6.71620 9.51761 -0.055579 -0.182535 0.032884
8.35277 5.73257 10.07759 0.020597 -0.062864 -0.575309
5.06042 5.91229 9.07349 0.302019 0.178803 0.329271
8.80703 3.26212 10.22553 0.311499 0.038140 1.082476
6.48469 4.08558 10.30771 0.341391 0.292926 0.208327
7.84932 4.40532 10.84148 -0.511383 -0.416930 -0.867950
-----------------------------------------------------------------------------------
total drift: 0.000382 -0.000052 -0.007699
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.6983157267 eV
energy without entropy= -455.6981459810 energy(sigma->0) = -455.69825914
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.202 7.790
2 0.375 0.214 7.201 7.790
3 0.375 0.214 7.201 7.790
4 0.375 0.214 7.201 7.790
5 0.374 0.213 7.203 7.791
6 0.375 0.212 7.204 7.791
7 0.375 0.213 7.203 7.791
8 0.374 0.213 7.203 7.790
9 0.375 0.214 7.201 7.790
10 0.375 0.213 7.202 7.790
11 0.375 0.214 7.201 7.790
12 0.376 0.212 7.202 7.790
13 0.375 0.213 7.202 7.790
14 0.375 0.214 7.201 7.790
15 0.375 0.214 7.201 7.790
16 0.375 0.214 7.202 7.790
17 0.365 0.273 7.196 7.835
18 0.365 0.273 7.195 7.833
19 0.365 0.272 7.197 7.834
20 0.365 0.273 7.200 7.837
21 0.366 0.273 7.196 7.835
22 0.365 0.273 7.196 7.835
23 0.365 0.272 7.198 7.835
24 0.365 0.273 7.195 7.833
25 0.364 0.272 7.200 7.836
26 0.365 0.272 7.196 7.833
27 0.365 0.273 7.197 7.835
28 0.365 0.273 7.196 7.834
29 0.365 0.272 7.194 7.832
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.196 7.835
32 0.364 0.271 7.200 7.836
33 0.366 0.274 7.199 7.838
34 0.366 0.275 7.200 7.841
35 0.366 0.274 7.199 7.839
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.836
38 0.365 0.272 7.199 7.836
39 0.365 0.272 7.199 7.836
40 0.366 0.274 7.198 7.838
41 0.365 0.272 7.201 7.838
42 0.365 0.272 7.199 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.272 7.201 7.838
45 0.365 0.272 7.203 7.839
46 0.365 0.272 7.199 7.837
47 0.366 0.275 7.192 7.833
48 0.366 0.273 7.199 7.837
49 0.373 0.216 7.217 7.806
50 0.376 0.216 7.204 7.795
51 0.376 0.215 7.216 7.807
52 0.377 0.218 7.203 7.799
53 0.358 0.246 7.164 7.769
54 0.375 0.213 7.211 7.799
55 0.374 0.213 7.213 7.800
56 0.376 0.216 7.202 7.795
57 0.376 0.216 7.202 7.794
58 0.376 0.215 7.204 7.794
59 0.376 0.216 7.203 7.794
60 0.378 0.220 7.210 7.808
61 0.376 0.216 7.202 7.794
62 0.381 0.222 7.217 7.820
63 0.374 0.213 7.210 7.797
64 0.376 0.216 7.202 7.795
65 1.151 0.655 0.348 2.153
66 1.080 0.594 0.293 1.968
67 1.097 0.693 0.321 2.110
68 1.165 0.613 0.345 2.123
69 0.151 0.631 0.000 0.782
70 0.147 0.639 0.000 0.786
71 0.150 0.637 0.000 0.787
72 0.152 0.628 0.000 0.781
73 0.518 0.670 0.098 1.286
--------------------------------------------------
tot 29.30 21.39 462.25 512.93
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 0.01 0.01
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): 5598.389
User time (sec): 4596.025
System time (sec): 1002.364
Elapsed time (sec): 5601.751
Maximum memory used (kb): 217852.
Average memory used (kb): N/A
Minor page faults: 125354
Major page faults: 0
Voluntary context switches: 2715