./iterations/neb0_image05_iter6_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.17 00:26:36
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 0.003- 10 2.77 3 2.77 11 2.77 7 2.77 5 2.77 2 2.77 19 2.78 17 2.78
18 2.78
2 0.408 0.911 0.003- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.78 19 2.78
21 2.78
3 0.408 0.661 0.003- 1 2.77 2 2.77 14 2.77 7 2.77 12 2.77 4 2.77 19 2.78 25 2.78
26 2.78
4 0.158 0.911 0.003- 8 2.77 2 2.77 6 2.77 9 2.77 12 2.77 3 2.77 23 2.78 32 2.78
26 2.78
5 0.908 0.411 0.003- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.78 18 2.78
20 2.78
6 0.908 0.161 0.003- 5 2.77 7 2.77 8 2.77 13 2.77 4 2.77 9 2.77 24 2.78 29 2.78
32 2.78
7 0.658 0.411 0.003- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.78 29 2.78
25 2.78
8 0.158 0.161 0.003- 4 2.77 16 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.78 23 2.78
22 2.78
9 0.908 0.911 0.003- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 30 2.78 32 2.78
28 2.78
10 0.908 0.661 0.003- 1 2.77 11 2.77 5 2.77 16 2.77 12 2.77 9 2.77 17 2.78 20 2.78
28 2.78
11 0.658 0.911 0.003- 2 2.77 1 2.77 15 2.77 10 2.77 9 2.77 13 2.77 30 2.78 17 2.78
21 2.78
12 0.158 0.661 0.003- 3 2.77 9 2.77 4 2.77 14 2.77 10 2.77 16 2.77 28 2.78 26 2.78
27 2.78
13 0.658 0.161 0.003- 9 2.77 14 2.77 6 2.77 7 2.77 11 2.77 15 2.77 29 2.78 30 2.78
31 2.78
14 0.408 0.411 0.003- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.78 25 2.78
27 2.78
15 0.408 0.161 0.003- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.78 31 2.78
21 2.78
16 0.158 0.411 0.003- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.78 22 2.78
27 2.78
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.78 11 2.78 1 2.78
18 0.741 0.494 0.081- 36 2.76 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 20 2.77
25 2.77 7 2.78 5 2.78 1 2.78
19 0.491 0.744 0.081- 38 2.76 45 2.76 41 2.77 23 2.77 21 2.77 17 2.77 25 2.77 18 2.77
26 2.77 3 2.78 2 2.78 1 2.78
20 0.991 0.494 0.081- 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 18 2.77
16 2.78 10 2.78 5 2.78 34 2.78
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 22 2.77
31 2.77 11 2.78 15 2.78 2 2.78
22 0.241 0.244 0.081- 35 2.76 39 2.77 31 2.77 27 2.77 20 2.77 21 2.77 24 2.77 23 2.77
33 2.78 15 2.78 16 2.78 8 2.78
23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.78 2 2.78 8 2.78
24 0.991 0.244 0.081- 35 2.76 44 2.76 46 2.77 18 2.77 23 2.77 29 2.77 22 2.77 20 2.77
32 2.77 8 2.78 6 2.78 5 2.78
25 0.491 0.494 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77
14 2.78 3 2.78 7 2.78 43 2.78
26 0.241 0.744 0.081- 45 2.76 27 2.77 28 2.77 25 2.77 32 2.77 47 2.77 19 2.77 23 2.77
12 2.78 3 2.78 4 2.78 43 2.79
27 0.241 0.494 0.081- 26 2.77 28 2.77 20 2.77 25 2.77 22 2.77 31 2.77 34 2.77 33 2.78
43 2.78 16 2.78 12 2.78 14 2.78
28 0.991 0.744 0.081- 40 2.76 27 2.77 26 2.77 20 2.77 47 2.77 32 2.77 17 2.77 30 2.77
12 2.78 10 2.78 9 2.78 34 2.78
29 0.741 0.244 0.081- 44 2.76 48 2.76 42 2.77 18 2.77 31 2.77 24 2.77 30 2.77 25 2.77
32 2.77 13 2.78 7 2.78 6 2.78
30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.77 11 2.78 9 2.78 13 2.78
31 0.491 0.244 0.081- 42 2.77 37 2.77 22 2.77 25 2.77 27 2.77 33 2.77 21 2.77 29 2.77
30 2.77 15 2.78 14 2.78 13 2.78
32 0.991 0.994 0.081- 46 2.76 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.77 29 2.77
9 2.78 4 2.78 6 2.78 47 2.78
33 0.325 0.327 0.159- 42 2.76 43 2.77 37 2.77 34 2.77 31 2.77 22 2.78 39 2.78 35 2.78
27 2.78 51 2.79 50 2.81 49 2.81
34 0.075 0.577 0.159- 47 2.76 43 2.76 33 2.77 27 2.77 40 2.78 35 2.78 20 2.78 36 2.78
28 2.78 55 2.80 51 2.80 53 2.81
35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.77 36 2.77 39 2.77 44 2.77 46 2.77 34 2.78
33 2.78 51 2.79 58 2.81 57 2.81
36 0.825 0.576 0.158- 18 2.76 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.78 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.77 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 41 2.77 36 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.324 0.077 0.158- 23 2.76 21 2.76 22 2.77 35 2.77 45 2.77 46 2.77 38 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.824 0.827 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 34 2.78 48 2.78
36 2.78 54 2.79 55 2.80 56 2.81
41 0.575 0.576 0.158- 25 2.76 18 2.76 42 2.76 19 2.77 36 2.77 44 2.77 38 2.77 45 2.77
43 2.78 62 2.80 64 2.81 60 2.82
42 0.574 0.327 0.159- 41 2.76 33 2.76 31 2.77 25 2.77 29 2.77 43 2.77 44 2.77 37 2.77
48 2.77 49 2.80 60 2.81 52 2.82
43 0.324 0.577 0.159- 34 2.76 47 2.76 33 2.77 42 2.77 45 2.77 41 2.78 27 2.78 25 2.78
26 2.79 62 2.80 53 2.82 49 2.82
44 0.825 0.326 0.158- 29 2.76 48 2.76 24 2.76 46 2.77 36 2.77 41 2.77 42 2.77 18 2.77
35 2.77 58 2.80 60 2.81 59 2.81
45 0.325 0.826 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 38 2.77 43 2.77 39 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.81
46 0.074 0.077 0.158- 32 2.76 23 2.76 48 2.77 24 2.77 44 2.77 45 2.77 39 2.77 35 2.77
47 2.78 57 2.80 63 2.80 59 2.81
47 0.075 0.826 0.159- 34 2.76 43 2.76 45 2.77 28 2.77 26 2.77 40 2.77 46 2.78 48 2.78
32 2.78 54 2.80 63 2.80 53 2.81
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.76 46 2.77 37 2.77 42 2.77 40 2.78
47 2.78 54 2.80 52 2.81 59 2.81
49 0.411 0.407 0.238- 52 2.76 60 2.77 50 2.78 62 2.79 51 2.80 42 2.80 53 2.81 33 2.81
43 2.82
50 0.409 0.158 0.238- 56 2.76 61 2.76 57 2.77 51 2.77 52 2.77 49 2.78 39 2.80 37 2.80
33 2.81
51 0.158 0.407 0.237- 57 2.76 58 2.76 50 2.77 35 2.79 33 2.79 53 2.80 55 2.80 49 2.80
34 2.80
52 0.659 0.158 0.238- 54 2.74 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81
42 2.82
53 0.157 0.660 0.239- 68 2.52 67 2.76 54 2.78 63 2.78 55 2.79 51 2.80 62 2.81 49 2.81
34 2.81 47 2.81 43 2.82
54 0.906 0.911 0.237- 52 2.74 59 2.76 56 2.77 53 2.78 55 2.79 40 2.79 63 2.80 47 2.80
48 2.80
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.79 54 2.79 34 2.80 40 2.80
51 2.80
56 0.658 0.909 0.238- 50 2.76 55 2.76 61 2.76 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.158 0.158 0.238- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.77 58 2.77 46 2.80 39 2.80
35 2.81
58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.80 35 2.81
36 2.81
59 0.908 0.159 0.238- 54 2.76 60 2.77 58 2.77 63 2.77 57 2.77 52 2.77 46 2.81 48 2.81
44 2.81
60 0.659 0.409 0.238- 65 2.45 58 2.76 59 2.77 49 2.77 64 2.77 62 2.77 52 2.78 44 2.81
42 2.81 41 2.82
61 0.408 0.909 0.238- 62 2.75 63 2.76 50 2.76 56 2.76 57 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.29 64 2.75 61 2.75 60 2.77 63 2.78 49 2.79 41 2.80 43 2.80
53 2.81 45 2.81
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.78 54 2.80 47 2.80 45 2.80
46 2.80
64 0.658 0.659 0.238- 55 2.75 62 2.75 60 2.77 61 2.77 56 2.77 58 2.77 41 2.81 36 2.81
38 2.81
65 0.626 0.337 0.315- 71 1.16 66 2.44 60 2.45
66 0.462 0.586 0.313- 69 0.96 62 2.29 65 2.44
67 0.245 0.540 0.325- 70 1.00 72 1.36 68 1.51 53 2.76
68 0.150 0.696 0.325- 70 0.97 67 1.51 53 2.52
69 0.461 0.577 0.345- 66 0.96
70 0.149 0.613 0.315- 68 0.97 67 1.00
71 0.630 0.351 0.354- 65 1.16
72 0.363 0.449 0.347- 67 1.36
73 0.483 0.448 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)
0.657716340 0.660621410 0.002632240
0.407713510 0.910635260 0.002632100
0.407732290 0.660620490 0.002647580
0.157716220 0.910644600 0.002646500
0.907704690 0.410606590 0.002630480
0.907711280 0.160642480 0.002625760
0.657745790 0.410612790 0.002633050
0.157705580 0.160620080 0.002625380
0.907703610 0.910641220 0.002645160
0.907699310 0.660617930 0.002644990
0.657704400 0.910620030 0.002644110
0.157716410 0.660628700 0.002633700
0.657728870 0.160619330 0.002631350
0.407740150 0.410610050 0.002648050
0.407710960 0.160613660 0.002645580
0.157709910 0.410599460 0.002645070
0.741048150 0.743948640 0.080755340
0.741063690 0.493922930 0.080753110
0.491020910 0.743993150 0.080746140
0.991118900 0.493969500 0.080762230
0.491049770 0.993931680 0.080761910
0.241096220 0.243965760 0.080764640
0.241074340 0.993934980 0.080737120
0.991070530 0.243934570 0.080739120
0.490937030 0.493980470 0.080791140
0.241033550 0.743844580 0.080801840
0.241020050 0.493981920 0.080813210
0.991147000 0.743851090 0.080791990
0.741028570 0.243953890 0.080759330
0.741045270 0.993910520 0.080754670
0.490996820 0.243962320 0.080768950
0.991114180 0.993826110 0.080778140
0.325031830 0.326793870 0.158830540
0.075028820 0.576755250 0.158924000
0.074638900 0.326586690 0.158254800
0.824679190 0.576048740 0.158216950
0.574734120 0.076706600 0.158363060
0.574568550 0.826306090 0.158365160
0.324446170 0.076596970 0.158303600
0.824369970 0.826689230 0.158323650
0.574667610 0.576195350 0.158344200
0.574248070 0.327094890 0.158518570
0.324092890 0.576684880 0.159173470
0.824647350 0.326236340 0.158399290
0.324545530 0.826485280 0.158329870
0.074276100 0.076551900 0.158243250
0.075037420 0.825694580 0.158879910
0.824598730 0.076943640 0.158191780
0.410536960 0.407290610 0.238350800
0.408721930 0.157698790 0.237588970
0.157937660 0.407103130 0.237460000
0.658670460 0.158291440 0.237746470
0.156952510 0.659894760 0.238780020
0.906245730 0.910809880 0.237323710
0.905667930 0.659484530 0.237171680
0.657603410 0.909106410 0.237672430
0.158295410 0.158378740 0.237573440
0.907945270 0.408566070 0.237605480
0.908454660 0.158895300 0.237799450
0.659328370 0.408566620 0.238196240
0.408385470 0.908774760 0.237686860
0.410225670 0.659415400 0.237862570
0.158724440 0.910113720 0.237560810
0.658292970 0.658820540 0.237788360
0.625929320 0.336536290 0.314779140
0.462243360 0.586341090 0.312571020
0.244808920 0.539994490 0.324643300
0.150085030 0.696376810 0.324678690
0.461403630 0.576727300 0.345332170
0.148664200 0.613126850 0.315067200
0.630435010 0.351261350 0.354164060
0.363257780 0.449278850 0.347207160
0.483412500 0.448229160 0.373019270
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)
0.65771634 0.66062141 0.00263224
0.40771351 0.91063526 0.00263210
0.40773229 0.66062049 0.00264758
0.15771622 0.91064460 0.00264650
0.90770469 0.41060659 0.00263048
0.90771128 0.16064248 0.00262576
0.65774579 0.41061279 0.00263305
0.15770558 0.16062008 0.00262538
0.90770361 0.91064122 0.00264516
0.90769931 0.66061793 0.00264499
0.65770440 0.91062003 0.00264411
0.15771641 0.66062870 0.00263370
0.65772887 0.16061933 0.00263135
0.40774015 0.41061005 0.00264805
0.40771096 0.16061366 0.00264558
0.15770991 0.41059946 0.00264507
0.74104815 0.74394864 0.08075534
0.74106369 0.49392293 0.08075311
0.49102091 0.74399315 0.08074614
0.99111890 0.49396950 0.08076223
0.49104977 0.99393168 0.08076191
0.24109622 0.24396576 0.08076464
0.24107434 0.99393498 0.08073712
0.99107053 0.24393457 0.08073912
0.49093703 0.49398047 0.08079114
0.24103355 0.74384458 0.08080184
0.24102005 0.49398192 0.08081321
0.99114700 0.74385109 0.08079199
0.74102857 0.24395389 0.08075933
0.74104527 0.99391052 0.08075467
0.49099682 0.24396232 0.08076895
0.99111418 0.99382611 0.08077814
0.32503183 0.32679387 0.15883054
0.07502882 0.57675525 0.15892400
0.07463890 0.32658669 0.15825480
0.82467919 0.57604874 0.15821695
0.57473412 0.07670660 0.15836306
0.57456855 0.82630609 0.15836516
0.32444617 0.07659697 0.15830360
0.82436997 0.82668923 0.15832365
0.57466761 0.57619535 0.15834420
0.57424807 0.32709489 0.15851857
0.32409289 0.57668488 0.15917347
0.82464735 0.32623634 0.15839929
0.32454553 0.82648528 0.15832987
0.07427610 0.07655190 0.15824325
0.07503742 0.82569458 0.15887991
0.82459873 0.07694364 0.15819178
0.41053696 0.40729061 0.23835080
0.40872193 0.15769879 0.23758897
0.15793766 0.40710313 0.23746000
0.65867046 0.15829144 0.23774647
0.15695251 0.65989476 0.23878002
0.90624573 0.91080988 0.23732371
0.90566793 0.65948453 0.23717168
0.65760341 0.90910641 0.23767243
0.15829541 0.15837874 0.23757344
0.90794527 0.40856607 0.23760548
0.90845466 0.15889530 0.23779945
0.65932837 0.40856662 0.23819624
0.40838547 0.90877476 0.23768686
0.41022567 0.65941540 0.23786257
0.15872444 0.91011372 0.23756081
0.65829297 0.65882054 0.23778836
0.62592932 0.33653629 0.31477914
0.46224336 0.58634109 0.31257102
0.24480892 0.53999449 0.32464330
0.15008503 0.69637681 0.32467869
0.46140363 0.57672730 0.34533217
0.14866420 0.61312685 0.31506720
0.63043501 0.35126135 0.35416406
0.36325778 0.44927885 0.34720716
0.48341250 0.44822916 0.37301927
position of ions in cartesian coordinates (Angst):
10.95415506 6.34298022 0.07647292
9.56833803 8.74349719 0.07646886
8.18260221 6.34297138 0.07691859
6.79669526 8.74358686 0.07688721
12.33980618 3.94245394 0.07642179
10.95421604 1.54241455 0.07628466
9.56857163 3.94251346 0.07649646
2.63885490 1.54219947 0.07627362
15.11171049 8.74355441 0.07684828
13.72567155 6.34294680 0.07684334
12.33987719 8.74335095 0.07681778
5.41074707 6.34305021 0.07651534
8.18255813 1.54219227 0.07644707
6.79676932 3.94248716 0.07693224
5.41060355 1.54213783 0.07686048
4.02465076 3.94238548 0.07684567
12.33996659 7.14304961 2.34613751
10.95413420 4.74241877 2.34607272
9.56818673 7.14347698 2.34587023
13.72672906 4.74286591 2.34633768
10.95402810 9.54327076 2.34632839
4.02542094 2.34244602 2.34640770
8.18259421 9.54330244 2.34560818
12.34013699 2.34214654 2.34566628
8.18132431 4.74297124 2.34717759
6.79577869 7.14205048 2.34748845
5.41052819 4.74298516 2.34781877
15.11224635 7.14211298 2.34720228
9.56805429 2.34233204 2.34625343
13.72558550 9.54306759 2.34611805
6.79602443 2.34241299 2.34653291
16.49760616 9.54225712 2.34679991
5.41515989 3.13772309 4.61441049
4.02905000 5.53773627 4.61712573
2.63793044 3.13573384 4.59768385
12.33643096 5.53095269 4.59658422
6.79723787 0.73650118 4.60082907
10.95076848 7.93380763 4.60089008
4.02171308 0.73544856 4.59910161
13.72241535 7.93748636 4.59968411
9.56539071 5.53236037 4.60028114
8.17986371 3.14061335 4.60534701
6.79000794 5.53706061 4.62437343
10.95125574 3.13236995 4.60188163
8.17978200 7.93552813 4.59986482
1.24785310 0.73501582 4.59734830
5.40912774 7.92793619 4.61584481
9.56877542 0.73877713 4.59585297
6.80937612 3.91061543 6.92466594
5.40565364 1.51415060 6.90253294
4.00779407 3.90881534 6.89878606
8.18009291 1.51984095 6.90710870
5.39820923 6.33600326 6.93713582
15.09648208 8.74517381 6.89482650
13.69686690 6.33206442 6.89040966
12.33036685 8.72881788 6.90495766
2.63296953 1.52067917 6.90208176
12.33116195 3.92286181 6.90301260
10.95277241 1.52563894 6.90864790
9.57477469 3.92286709 6.92017560
9.56547440 8.72563353 6.90537689
8.20356570 6.33140067 6.91048169
6.80493039 8.73848960 6.90171483
10.95056507 6.32568910 6.90832571
8.80518639 3.23126529 9.14509366
8.37519686 5.62977505 9.08094245
5.70760333 5.18477651 9.43167132
5.52430655 6.68628698 9.43269948
8.31259331 5.53746790 10.03273292
5.04706207 5.88695949 9.15346250
8.93676813 3.37264848 10.28932064
6.51795631 4.31376703 10.08720590
7.84428058 4.30368839 10.83710999
--------------------------------------------------------------------------------------------------------
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 4533 (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 : 9008
total energy-change (2. order) : 0.4243998E+04 (-0.2540253E+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 268,
dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem
Tr[quadrupol] -14272.496603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009106 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64327718
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408639.38349433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.62671603
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00149228
eigenvalues EBANDS = 2475.17965927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4243.99757216 eV
energy without entropy = 4243.99607988 energy(sigma->0) = 4243.99707473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4345781E+04 (-0.3941310E+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 268,
dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem
Tr[quadrupol] -14272.496603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009106 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64327718
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408639.38349433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.62671603
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00130261
eigenvalues EBANDS = -1870.60084765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.78312443 eV
energy without entropy = -101.78442704 energy(sigma->0) = -101.78355863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3240535E+03 (-0.3034412E+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 268,
dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem
Tr[quadrupol] -14272.496603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009106 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64327718
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408639.38349433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.62671603
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01092595
eigenvalues EBANDS = -2194.66397903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.83663247 eV
energy without entropy = -425.84755842 energy(sigma->0) = -425.84027446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8540510E+01 (-0.8445058E+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 268,
dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem
Tr[quadrupol] -14272.496603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009106 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64327718
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408639.38349433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.62671603
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01506216
eigenvalues EBANDS = -2203.20862528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.37714251 eV
energy without entropy = -434.39220467 energy(sigma->0) = -434.38216323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.3082446E+00 (-0.3072724E+00)
number of electron 674.0000007 magnetization 69.7986921
augmentation part 188.7072157 magnetization 54.5193188
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem
Tr[quadrupol] -14272.496603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10118E+02 rms(broyden)= 0.10118E+02
rms(prec ) = 0.10185E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64327718
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408639.38349433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.62671603
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01524463
eigenvalues EBANDS = -2203.51705236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.68538712 eV
energy without entropy = -434.70063175 energy(sigma->0) = -434.69046866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) : 0.5571618E+02 (-0.1138779E+02)
number of electron 674.0000007 magnetization 66.5304503
augmentation part 198.6911892 magnetization 48.9245301
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.219046 electrons x Angstroem
Tr[quadrupol] -14264.459673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001404 eV
added-field ion interaction 12.168672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69580E+01 rms(broyden)= 0.69577E+01
rms(prec ) = 0.72535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
1.0344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.81965135
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -407915.30188301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.73427899
PAW double counting = 52221.64281372 -50513.37092585
entropy T*S EENTRO = -0.00012662
eigenvalues EBANDS = -2800.57101316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.96920654 eV
energy without entropy = -378.96907992 energy(sigma->0) = -378.96916433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.2721460E+03 (-0.2930508E+02)
number of electron 674.0000007 magnetization 64.6135515
augmentation part 186.6612659 magnetization 48.5735837
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -4.660098 electrons x Angstroem
Tr[quadrupol] -14274.459711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.635321 eV
added-field ion interaction -189.362646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12505E+02 rms(broyden)= 0.12505E+02
rms(prec ) = 0.16013E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7510
1.2722 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1163.65441592
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408637.37211782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.64670227
PAW double counting = 57258.35633051 -55593.64758008
entropy T*S EENTRO = 0.00326765
eigenvalues EBANDS = -2093.83422548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -651.11520901 eV
energy without entropy = -651.11847666 energy(sigma->0) = -651.11629823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) : 0.1266263E+03 (-0.1210018E+02)
number of electron 674.0000006 magnetization 62.5768168
augmentation part 198.1273019 magnetization 49.0134338
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 3.778885 electrons x Angstroem
Tr[quadrupol] -14279.336417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.417764 eV
added-field ion interaction 153.554647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94377E+01 rms(broyden)= 0.94368E+01
rms(prec ) = 0.11240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6983
1.5498 0.3785 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1506.78926646
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408283.91855553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.75942547
PAW double counting = 59633.93630230 -57997.54498116
entropy T*S EENTRO = -0.00625884
eigenvalues EBANDS = -2636.58211433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524.48891760 eV
energy without entropy = -524.48265876 energy(sigma->0) = -524.48683132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10127
total energy-change (2. order) : 0.1328578E+03 (-0.5436024E+01)
number of electron 674.0000007 magnetization 60.3912950
augmentation part 201.8575248 magnetization 47.5174827
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.325818 electrons x Angstroem
Tr[quadrupol] -14260.407944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003106 eV
added-field ion interaction 10.323226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43993E+01 rms(broyden)= 0.43982E+01
rms(prec ) = 0.54135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7361
1.7870 0.5115 0.5115 0.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.97250390
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -407833.91052302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.97278620
PAW double counting = 61581.59438080 -59965.68145561
entropy T*S EENTRO = -0.01735614
eigenvalues EBANDS = -2792.63948895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.63115479 eV
energy without entropy = -391.61379865 energy(sigma->0) = -391.62536941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10230
total energy-change (2. order) : 0.1522961E+02 (-0.3173785E+01)
number of electron 674.0000007 magnetization 58.7736527
augmentation part 201.0045891 magnetization 41.8166931
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.807388 electrons x Angstroem
Tr[quadrupol] -14270.944429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019071 eV
added-field ion interaction -30.399196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24531E+01 rms(broyden)= 0.24528E+01
rms(prec ) = 0.28990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
1.9424 0.6127 0.4532 0.4532 0.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.23411646
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408149.27212719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.05327101
PAW double counting = 61797.10560883 -60171.79157018
entropy T*S EENTRO = -0.01292668
eigenvalues EBANDS = -2431.79591552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.40154524 eV
energy without entropy = -376.38861856 energy(sigma->0) = -376.39723634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) :-0.1392171E+02 (-0.1372570E+01)
number of electron 674.0000006 magnetization 57.2093483
augmentation part 200.3423019 magnetization 41.8070803
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.571000 electrons x Angstroem
Tr[quadrupol] -14278.294841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009538 eV
added-field ion interaction 18.091585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42665E+01 rms(broyden)= 0.42663E+01
rms(prec ) = 0.56415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
2.0875 0.7963 0.4212 0.4212 0.1374 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.73442965
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408287.11809550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.06333153
PAW double counting = 62198.88586702 -60575.50056788
entropy T*S EENTRO = -0.01988416
eigenvalues EBANDS = -2354.44633723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.32325854 eV
energy without entropy = -390.30337438 energy(sigma->0) = -390.31663048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9749
total energy-change (2. order) : 0.1557352E+02 (-0.4186137E+00)
number of electron 674.0000007 magnetization 56.4972677
augmentation part 200.7408455 magnetization 40.2600655
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.299367 electrons x Angstroem
Tr[quadrupol] -14273.749660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002622 eV
added-field ion interaction 7.698748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19140E+01 rms(broyden)= 0.19140E+01
rms(prec ) = 0.22443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6480
2.0387 0.6720 0.6720 0.4003 0.4003 0.1371 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.34850904
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408202.76407727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.50624527
PAW double counting = 62671.36058141 -61053.74118108
entropy T*S EENTRO = -0.00385071
eigenvalues EBANDS = -2406.53396581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.74974111 eV
energy without entropy = -374.74589040 energy(sigma->0) = -374.74845754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) :-0.7081960E+00 (-0.1686256E+00)
number of electron 674.0000007 magnetization 55.2496884
augmentation part 200.9316582 magnetization 38.8533398
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.432418 electrons x Angstroem
Tr[quadrupol] -14271.938550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005470 eV
added-field ion interaction 9.830236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14139E+01 rms(broyden)= 0.14139E+01
rms(prec ) = 0.16458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6227
2.0421 0.7020 0.7020 0.4400 0.3686 0.3686 0.1373 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.47714927
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408150.29212327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.66779956
PAW double counting = 62512.86079263 -60894.02449994
entropy T*S EENTRO = -0.00490554
eigenvalues EBANDS = -2462.22014788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.45793713 eV
energy without entropy = -375.45303159 energy(sigma->0) = -375.45630195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10441
total energy-change (2. order) :-0.3457586E+01 (-0.1349043E+00)
number of electron 674.0000007 magnetization 52.3153948
augmentation part 201.0502145 magnetization 36.5728988
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.450008 electrons x Angstroem
Tr[quadrupol] -14269.631291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005924 eV
added-field ion interaction 10.230106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10791E+01 rms(broyden)= 0.10791E+01
rms(prec ) = 0.11181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
2.0726 0.9492 0.9492 0.7537 0.3820 0.3820 0.1373 0.2809 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.87656468
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408100.30347097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.89679165
PAW double counting = 62429.72492580 -60810.42857402
entropy T*S EENTRO = -0.00835517
eigenvalues EBANDS = -2513.75140271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.91552271 eV
energy without entropy = -378.90716754 energy(sigma->0) = -378.91273765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10646
total energy-change (2. order) :-0.6730942E+01 (-0.1322879E+00)
number of electron 674.0000007 magnetization 50.6008174
augmentation part 201.0149944 magnetization 35.0698367
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.421050 electrons x Angstroem
Tr[quadrupol] -14268.604201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005186 eV
added-field ion interaction 23.390619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15391E+01 rms(broyden)= 0.15391E+01
rms(prec ) = 0.19080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6492
2.0210 1.2150 0.7424 0.7424 0.4107 0.4107 0.3691 0.1373 0.2216 0.2216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.03781609
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408089.01710413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.94489171
PAW double counting = 62471.20020499 -60852.39868003
entropy T*S EENTRO = -0.00765181
eigenvalues EBANDS = -2540.48393916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.64646432 eV
energy without entropy = -385.63881251 energy(sigma->0) = -385.64391371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) :-0.1761323E+00 (-0.6564632E-01)
number of electron 674.0000007 magnetization 48.3630977
augmentation part 200.6903474 magnetization 33.0354189
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.509464 electrons x Angstroem
Tr[quadrupol] -14269.808633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007593 eV
added-field ion interaction 17.661930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11985E+01 rms(broyden)= 0.11985E+01
rms(prec ) = 0.14375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6581
1.7605 1.7605 0.8198 0.6253 0.6253 0.3914 0.3914 0.1373 0.2861 0.2367
0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.30672011
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408138.02640316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.94505813
PAW double counting = 62471.38409989 -60851.90487182
entropy T*S EENTRO = -0.01464394
eigenvalues EBANDS = -2486.59055385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.82259663 eV
energy without entropy = -385.80795268 energy(sigma->0) = -385.81771531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.3213679E+01 (-0.9199618E-01)
number of electron 674.0000007 magnetization 45.0442896
augmentation part 200.4330168 magnetization 30.4263170
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.417295 electrons x Angstroem
Tr[quadrupol] -14272.133372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005094 eV
added-field ion interaction 23.182000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84285E+00 rms(broyden)= 0.84283E+00
rms(prec ) = 0.93483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6949
1.9919 1.9919 0.9111 0.6821 0.6821 0.5180 0.3788 0.3788 0.1373 0.2475
0.2114 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.82928930
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408190.70505459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.58202549
PAW double counting = 62389.72086913 -60768.84841090
entropy T*S EENTRO = -0.00633456
eigenvalues EBANDS = -2441.68665725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03627535 eV
energy without entropy = -389.02994079 energy(sigma->0) = -389.03416383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11538
total energy-change (2. order) :-0.4538990E+01 (-0.1204431E+00)
number of electron 674.0000007 magnetization 41.7485097
augmentation part 200.3512497 magnetization 28.1876877
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.414461 electrons x Angstroem
Tr[quadrupol] -14273.659417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005025 eV
added-field ion interaction 14.368385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65524E+00 rms(broyden)= 0.65519E+00
rms(prec ) = 0.69586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
2.0948 2.0948 0.7015 0.7015 0.7770 0.7770 0.3839 0.3839 0.3522 0.1373
0.2617 0.2091 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.01574298
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408231.39353245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.33674456
PAW double counting = 62333.07017090 -60711.80763854
entropy T*S EENTRO = -0.01495144
eigenvalues EBANDS = -2393.85979933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.57526530 eV
energy without entropy = -393.56031386 energy(sigma->0) = -393.57028149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11235
total energy-change (2. order) :-0.3310318E+01 (-0.8498939E-01)
number of electron 674.0000007 magnetization 37.9706659
augmentation part 200.3837762 magnetization 25.4633924
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.340544 electrons x Angstroem
Tr[quadrupol] -14274.298352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003393 eV
added-field ion interaction 8.757692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59380E+00 rms(broyden)= 0.59379E+00
rms(prec ) = 0.63680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7370
2.2425 2.2425 0.9946 0.9946 0.7082 0.7082 0.5570 0.3902 0.3902 0.1373
0.2919 0.2419 0.2149 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.40668264
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408245.69952682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.04422316
PAW double counting = 62313.87462567 -60692.90948622
entropy T*S EENTRO = -0.01900071
eigenvalues EBANDS = -2374.66109877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.88558302 eV
energy without entropy = -396.86658232 energy(sigma->0) = -396.87924946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11770
total energy-change (2. order) :-0.3135480E+01 (-0.1118512E+00)
number of electron 674.0000007 magnetization 34.0285501
augmentation part 200.3236107 magnetization 22.9657519
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.227572 electrons x Angstroem
Tr[quadrupol] -14275.644436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001515 eV
added-field ion interaction 9.247357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58646E+00 rms(broyden)= 0.58645E+00
rms(prec ) = 0.62034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7756
2.5583 2.5583 1.1526 1.1526 0.6685 0.6685 0.6681 0.3899 0.3899 0.3876
0.1373 0.2075 0.2075 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.89822490
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408271.01032277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.05389264
PAW double counting = 62274.33058638 -60653.21310799
entropy T*S EENTRO = -0.01044657
eigenvalues EBANDS = -2351.14788780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.02106317 eV
energy without entropy = -400.01061660 energy(sigma->0) = -400.01758098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12043
total energy-change (2. order) :-0.2952137E+01 (-0.1088386E+00)
number of electron 674.0000007 magnetization 26.5149385
augmentation part 200.2288967 magnetization 16.7786786
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.075056 electrons x Angstroem
Tr[quadrupol] -14276.906183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction 3.273838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55197E+00 rms(broyden)= 0.55195E+00
rms(prec ) = 0.58249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
5.2349 2.2204 1.2259 1.2259 0.8720 0.6870 0.6870 0.5382 0.3880 0.3880
0.1373 0.2752 0.2752 0.2111 0.2111 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92605666
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408297.98620946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.12747305
PAW double counting = 62208.82524515 -60587.27825164
entropy T*S EENTRO = -0.00247431
eigenvalues EBANDS = -2319.66303721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.97319975 eV
energy without entropy = -402.97072543 energy(sigma->0) = -402.97237498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13478
total energy-change (2. order) :-0.4341731E+01 (-0.2706767E+00)
number of electron 674.0000007 magnetization 20.2175324
augmentation part 200.0312766 magnetization 13.2772283
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.132240 electrons x Angstroem
Tr[quadrupol] -14279.968868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000512 eV
added-field ion interaction -5.373548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60446E+00 rms(broyden)= 0.60444E+00
rms(prec ) = 0.64919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
7.4881 2.2701 1.3409 1.3409 0.9114 0.6955 0.6955 0.5920 0.3874 0.3874
0.3439 0.1373 0.2789 0.2370 0.2197 0.1993 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.27832356
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408354.72731521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.19348555
PAW double counting = 62090.23672812 -60468.04307226
entropy T*S EENTRO = -0.02552509
eigenvalues EBANDS = -2256.30555342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.31493072 eV
energy without entropy = -407.28940563 energy(sigma->0) = -407.30642236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12535
total energy-change (2. order) :-0.2818983E+01 (-0.1434315E+00)
number of electron 674.0000007 magnetization 18.1391842
augmentation part 199.9117469 magnetization 14.0629249
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.357730 electrons x Angstroem
Tr[quadrupol] -14282.301491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003744 eV
added-field ion interaction -11.334332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61085E+00 rms(broyden)= 0.61083E+00
rms(prec ) = 0.63499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0041
7.6948 2.2969 1.3625 1.3625 0.8983 0.6967 0.6967 0.5975 0.3873 0.3873
0.3393 0.1373 0.2816 0.2273 0.2273 0.1992 0.1963 0.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.31430765
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408388.54910930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.00424373
PAW double counting = 61961.11929049 -60338.26016449
entropy T*S EENTRO = -0.02052500
eigenvalues EBANDS = -2217.81995470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13391359 eV
energy without entropy = -410.11338859 energy(sigma->0) = -410.12707192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10687
total energy-change (2. order) :-0.1482489E+01 (-0.1452032E-01)
number of electron 674.0000007 magnetization 17.0846744
augmentation part 199.8796826 magnetization 13.8249748
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.436407 electrons x Angstroem
Tr[quadrupol] -14283.121517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005572 eV
added-field ion interaction -11.222986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60213E+00 rms(broyden)= 0.60212E+00
rms(prec ) = 0.62999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9809
7.8509 2.3110 1.3774 1.3774 0.8901 0.6986 0.6986 0.5943 0.3876 0.3876
0.2331 0.2331 0.3298 0.1373 0.2791 0.2334 0.2200 0.2015 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.42382525
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408398.23272524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.67472591
PAW double counting = 61903.96061497 -60280.73285744
entropy T*S EENTRO = -0.01634336
eigenvalues EBANDS = -2208.77164068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61640256 eV
energy without entropy = -411.60005920 energy(sigma->0) = -411.61095477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.4760403E+00 (-0.5559190E-02)
number of electron 674.0000007 magnetization 13.0141285
augmentation part 199.8688133 magnetization 10.1459491
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.467593 electrons x Angstroem
Tr[quadrupol] -14283.573349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006396 eV
added-field ion interaction -10.629858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60675E+00 rms(broyden)= 0.60675E+00
rms(prec ) = 0.64166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
9.4963 2.3141 1.4808 1.4808 0.8935 0.7578 0.7578 0.6652 0.6652 0.5673
0.3879 0.3879 0.3390 0.1373 0.2727 0.2451 0.2162 0.2022 0.2022 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.01612857
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408403.16165662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27169825
PAW double counting = 61881.72234198 -60258.35909447
entropy T*S EENTRO = -0.01200041
eigenvalues EBANDS = -2204.64785815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09244282 eV
energy without entropy = -412.08044241 energy(sigma->0) = -412.08844268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12338
total energy-change (2. order) :-0.6420087E+00 (-0.2413497E-01)
number of electron 674.0000007 magnetization 8.5262787
augmentation part 199.8532240 magnetization 6.7046621
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.584373 electrons x Angstroem
Tr[quadrupol] -14284.908542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009990 eV
added-field ion interaction -13.284650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57719E+00 rms(broyden)= 0.57719E+00
rms(prec ) = 0.62295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
13.0354 2.1520 1.6725 1.6725 0.9400 0.9400 0.9444 0.6839 0.6839 0.5699
0.3873 0.3873 0.4156 0.1373 0.3104 0.2550 0.2550 0.2085 0.2085 0.1990
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.35774241
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408416.19071556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.74799638
PAW double counting = 61831.46953822 -60207.96670810
entropy T*S EENTRO = 0.00445865
eigenvalues EBANDS = -2189.23476150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73445147 eV
energy without entropy = -412.73891011 energy(sigma->0) = -412.73593768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11860
total energy-change (2. order) :-0.4049405E+00 (-0.1576160E-01)
number of electron 674.0000007 magnetization 8.3602533
augmentation part 199.8759548 magnetization 7.1903431
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.669943 electrons x Angstroem
Tr[quadrupol] -14285.916547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013130 eV
added-field ion interaction -15.229922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45502E+00 rms(broyden)= 0.45502E+00
rms(prec ) = 0.49520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
14.3315 2.0579 1.6746 1.6746 1.0356 1.0356 0.8565 0.6905 0.6905 0.6674
0.3869 0.3869 0.4432 0.4432 0.1373 0.3010 0.2621 0.2460 0.2116 0.2060
0.1985 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.40933118
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408417.10744045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16515703
PAW double counting = 61838.27203649 -60215.25874897
entropy T*S EENTRO = 0.00587451
eigenvalues EBANDS = -2185.70359977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.13939195 eV
energy without entropy = -413.14526646 energy(sigma->0) = -413.14135012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) :-0.6014476E+00 (-0.4340606E-02)
number of electron 674.0000007 magnetization 7.3710880
augmentation part 199.9008244 magnetization 6.1030852
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.616270 electrons x Angstroem
Tr[quadrupol] -14284.403441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011111 eV
added-field ion interaction -37.913075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41056E+00 rms(broyden)= 0.41056E+00
rms(prec ) = 0.44937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
15.6894 2.0055 1.8629 1.8629 1.1037 1.1037 0.7795 0.7795 0.6908 0.6908
0.5303 0.5303 0.3875 0.3875 0.1373 0.3196 0.2889 0.2515 0.2515 0.2102
0.2070 0.1990 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.72819728
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408395.87778255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36432689
PAW double counting = 61895.53775876 -60273.13969161
entropy T*S EENTRO = 0.00733691
eigenvalues EBANDS = -2183.43898321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74083950 eV
energy without entropy = -413.74817641 energy(sigma->0) = -413.74328513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10582
total energy-change (2. order) :-0.4573993E+00 (-0.4366296E-02)
number of electron 674.0000007 magnetization 4.6294866
augmentation part 199.9475512 magnetization 3.5143017
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.626678 electrons x Angstroem
Tr[quadrupol] -14284.495211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011489 eV
added-field ion interaction -25.465002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36836E+00 rms(broyden)= 0.36836E+00
rms(prec ) = 0.40229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
18.7544 2.1722 2.1722 1.8904 1.2556 1.2556 0.8413 0.8413 0.6821 0.6821
0.5743 0.5743 0.3875 0.3875 0.3582 0.1373 0.2999 0.2588 0.2495 0.2088
0.2088 0.1989 0.1899 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.17589210
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408370.55435414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66604796
PAW double counting = 61926.75283235 -60304.86359598
entropy T*S EENTRO = 0.00789935
eigenvalues EBANDS = -2220.46095842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19823875 eV
energy without entropy = -414.20613810 energy(sigma->0) = -414.20087187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11460
total energy-change (2. order) :-0.4600120E+00 (-0.7474824E-02)
number of electron 674.0000007 magnetization 3.7033879
augmentation part 200.0581711 magnetization 3.0389673
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.569940 electrons x Angstroem
Tr[quadrupol] -14283.375388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009503 eV
added-field ion interaction -36.763329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30640E+00 rms(broyden)= 0.30640E+00
rms(prec ) = 0.37268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
20.4299 2.4141 2.4141 1.7939 1.2902 1.2902 0.8538 0.8538 0.6787 0.6787
0.6072 0.6072 0.3873 0.3873 0.4291 0.3379 0.1373 0.2956 0.2585 0.2475
0.2114 0.2059 0.1989 0.1666 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.87955138
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408329.89751594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80189358
PAW double counting = 61949.42059670 -60328.23306977
entropy T*S EENTRO = 0.00377393
eigenvalues EBANDS = -2248.71147863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65825073 eV
energy without entropy = -414.66202465 energy(sigma->0) = -414.65950870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) :-0.7199554E-01 (-0.3146002E-02)
number of electron 674.0000007 magnetization 3.4232920
augmentation part 200.1091336 magnetization 2.9204089
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.567037 electrons x Angstroem
Tr[quadrupol] -14283.252375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009406 eV
added-field ion interaction -23.041491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21094E+00 rms(broyden)= 0.21093E+00
rms(prec ) = 0.25054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
21.3746 2.6390 2.6390 1.7015 1.3614 1.3614 0.8198 0.8198 0.6793 0.6793
0.7421 0.7421 0.5225 0.3873 0.3873 0.3634 0.1373 0.3027 0.2648 0.2575
0.2475 0.2109 0.2063 0.1990 0.1663 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.60148558
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408301.54185128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50110525
PAW double counting = 61968.48569503 -60347.66122611
entropy T*S EENTRO = 0.00369207
eigenvalues EBANDS = -2290.19714484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73024627 eV
energy without entropy = -414.73393834 energy(sigma->0) = -414.73147696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10602
total energy-change (2. order) :-0.2698932E+00 (-0.2050999E-02)
number of electron 674.0000007 magnetization 3.1449125
augmentation part 200.1489945 magnetization 2.6794067
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.472028 electrons x Angstroem
Tr[quadrupol] -14281.836280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006518 eV
added-field ion interaction -27.630967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19535E+00 rms(broyden)= 0.19534E+00
rms(prec ) = 0.24274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
21.7635 2.8028 2.8028 1.6602 1.3975 1.3975 0.8581 0.8581 0.6835 0.6835
0.7786 0.7786 0.5137 0.3873 0.3873 0.4284 0.3443 0.1373 0.3003 0.2559
0.2559 0.2438 0.2114 0.2060 0.1988 0.1666 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.01489767
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408271.77076908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10103723
PAW double counting = 61993.27817066 -60372.71207730
entropy T*S EENTRO = 0.00214619
eigenvalues EBANDS = -2314.99154284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00013944 eV
energy without entropy = -415.00228564 energy(sigma->0) = -415.00085484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.4325082E-01 (-0.1422714E-02)
number of electron 674.0000007 magnetization 2.5993442
augmentation part 200.1724425 magnetization 2.1796072
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.399179 electrons x Angstroem
Tr[quadrupol] -14280.806372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004662 eV
added-field ion interaction -26.939611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17379E+00 rms(broyden)= 0.17379E+00
rms(prec ) = 0.21791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
22.2620 2.9417 2.9417 1.6678 1.4289 1.4289 0.9189 0.9189 0.6855 0.6855
0.7933 0.7933 0.5517 0.5517 0.3874 0.3874 0.3600 0.1373 0.3018 0.2676
0.2633 0.2470 0.2123 0.1990 0.2066 0.2066 0.1665 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.70811030
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408246.36906298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95592051
PAW double counting = 62008.67776480 -60388.25515254
entropy T*S EENTRO = 0.00159582
eigenvalues EBANDS = -2340.84056421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04339026 eV
energy without entropy = -415.04498609 energy(sigma->0) = -415.04392221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10916
total energy-change (2. order) :-0.8665272E-01 (-0.1145081E-02)
number of electron 674.0000007 magnetization 1.5817309
augmentation part 200.1950817 magnetization 1.2548771
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.369344 electrons x Angstroem
Tr[quadrupol] -14280.335773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003991 eV
added-field ion interaction -15.008278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12648E+00 rms(broyden)= 0.12647E+00
rms(prec ) = 0.14826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
22.8000 3.0092 3.0092 1.6987 1.4956 1.4956 0.9812 0.9812 0.8060 0.8060
0.6849 0.6849 0.5977 0.5977 0.3874 0.3874 0.3861 0.3314 0.3035 0.1373
0.2573 0.2541 0.2431 0.2112 0.2062 0.1989 0.1713 0.1675 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.64011445
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408219.39493977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75974095
PAW double counting = 62016.07667696 -60395.73073852
entropy T*S EENTRO = 0.00064725
eigenvalues EBANDS = -2379.55954234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13004298 eV
energy without entropy = -415.13069023 energy(sigma->0) = -415.13025873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11404
total energy-change (2. order) :-0.2093581E+00 (-0.1357672E-02)
number of electron 674.0000007 magnetization 1.0414683
augmentation part 200.2303501 magnetization 0.9136394
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.297041 electrons x Angstroem
Tr[quadrupol] -14279.226114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002581 eV
added-field ion interaction -7.638940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85358E-01 rms(broyden)= 0.85353E-01
rms(prec ) = 0.97335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
23.1655 3.1279 3.1279 1.8503 1.4923 1.4923 1.1685 1.1685 0.8044 0.8044
0.6830 0.6830 0.6677 0.5511 0.5511 0.3873 0.3873 0.3578 0.1373 0.3136
0.2976 0.2564 0.2564 0.2436 0.2114 0.2060 0.1988 0.1717 0.1665 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.01086167
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408183.08877423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41431832
PAW double counting = 62017.08485966 -60396.78022228
entropy T*S EENTRO = 0.00008265
eigenvalues EBANDS = -2423.05852492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33940109 eV
energy without entropy = -415.33948374 energy(sigma->0) = -415.33942864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10673
total energy-change (2. order) :-0.1157551E+00 (-0.5908973E-03)
number of electron 674.0000007 magnetization 0.8649216
augmentation part 200.2470056 magnetization 0.8453407
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.233574 electrons x Angstroem
Tr[quadrupol] -14278.310726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001596 eV
added-field ion interaction -3.219185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82921E-01 rms(broyden)= 0.82919E-01
rms(prec ) = 0.10025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
23.3511 3.4070 3.4070 1.9950 1.5542 1.5542 1.3342 0.8553 0.8553 0.8521
0.8521 0.6830 0.6830 0.5766 0.5766 0.5017 0.3873 0.3873 0.3671 0.1373
0.3073 0.2936 0.2588 0.2496 0.2430 0.2113 0.2061 0.1989 0.1710 0.1664
0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.43160222
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408157.51934327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22828287
PAW double counting = 62019.33526037 -60399.04268819
entropy T*S EENTRO = -0.00009713
eigenvalues EBANDS = -2452.96617113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45515623 eV
energy without entropy = -415.45505910 energy(sigma->0) = -415.45512385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11073
total energy-change (2. order) :-0.5423982E-01 (-0.6234501E-03)
number of electron 674.0000007 magnetization 0.6838740
augmentation part 200.2576470 magnetization 0.6795611
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.157240 electrons x Angstroem
Tr[quadrupol] -14276.925916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000723 eV
added-field ion interaction -4.981984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73805E-01 rms(broyden)= 0.73802E-01
rms(prec ) = 0.89523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
23.5613 3.6186 3.6186 2.0736 1.6759 1.6759 1.3605 0.9471 0.9471 0.8440
0.8440 0.6835 0.6835 0.6157 0.6157 0.5693 0.3873 0.3873 0.3690 0.1373
0.3240 0.3009 0.2798 0.2585 0.2497 0.2421 0.2113 0.2060 0.1989 0.1711
0.1664 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.66967632
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408131.00418514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13212249
PAW double counting = 62026.65777250 -60406.39342924
entropy T*S EENTRO = 0.00012963
eigenvalues EBANDS = -2477.64948064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50939605 eV
energy without entropy = -415.50952568 energy(sigma->0) = -415.50943926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11482
total energy-change (2. order) :-0.7271414E-01 (-0.6484129E-03)
number of electron 674.0000007 magnetization 0.4119936
augmentation part 200.2653045 magnetization 0.4142188
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.103838 electrons x Angstroem
Tr[quadrupol] -14275.739750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction -3.909637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62474E-01 rms(broyden)= 0.62471E-01
rms(prec ) = 0.66553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
23.7803 4.0624 3.5550 2.1968 1.7033 1.7033 1.4019 1.0492 1.0492 0.8395
0.8395 0.6834 0.6834 0.7051 0.5693 0.5693 0.3873 0.3873 0.4050 0.3654
0.1373 0.3057 0.2940 0.2568 0.2527 0.2436 0.1989 0.2060 0.2113 0.2168
0.1711 0.1664 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.74243026
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408106.30979615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02599380
PAW double counting = 62030.12177353 -60409.86755944
entropy T*S EENTRO = 0.00001025
eigenvalues EBANDS = -2503.37296048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58211019 eV
energy without entropy = -415.58212044 energy(sigma->0) = -415.58211361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11291
total energy-change (2. order) :-0.7499305E-01 (-0.5189097E-03)
number of electron 674.0000007 magnetization 0.0409937
augmentation part 200.2679354 magnetization 0.0728371
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.073383 electrons x Angstroem
Tr[quadrupol] -14274.898802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction -2.762954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58202E-01 rms(broyden)= 0.58201E-01
rms(prec ) = 0.63952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
24.0055 5.0328 3.2629 2.6037 1.8711 1.4387 1.4387 1.1091 1.1091 0.8408
0.8408 0.8773 0.6832 0.6832 0.5541 0.5541 0.5270 0.3873 0.3873 0.3708
0.3266 0.1373 0.3037 0.2785 0.2583 0.2499 0.2424 0.2113 0.2060 0.1989
0.1649 0.1663 0.1708 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.88927202
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408088.49234841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92551963
PAW double counting = 62028.51088123 -60408.23360465
entropy T*S EENTRO = 0.00027467
eigenvalues EBANDS = -2522.33509576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65710324 eV
energy without entropy = -415.65737792 energy(sigma->0) = -415.65719480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11833
total energy-change (2. order) :-0.4814114E-01 (-0.8347564E-03)
number of electron 674.0000007 magnetization 0.0607547
augmentation part 200.2673017 magnetization 0.1341220
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.045203 electrons x Angstroem
Tr[quadrupol] -14273.940328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -1.701933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46264E-01 rms(broyden)= 0.46263E-01
rms(prec ) = 0.54271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
23.9644 5.8548 3.4693 2.7339 2.1537 1.4988 1.4988 1.2794 0.8545 0.8545
0.8966 0.8966 0.6832 0.6832 0.5739 0.5739 0.5793 0.5049 0.3873 0.3873
0.3657 0.3205 0.3011 0.1373 0.2700 0.2581 0.2510 0.2428 0.2113 0.2060
0.1989 0.1711 0.1644 0.1667 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.95039060
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408068.74185601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84245910
PAW double counting = 62026.28901524 -60405.98333489
entropy T*S EENTRO = 0.00054470
eigenvalues EBANDS = -2543.14046116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70524438 eV
energy without entropy = -415.70578908 energy(sigma->0) = -415.70542595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11300
total energy-change (2. order) :-0.6025552E-01 (-0.4293873E-03)
number of electron 674.0000007 magnetization 0.2361039
augmentation part 200.2563910 magnetization 0.2812103
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.042583 electrons x Angstroem
Tr[quadrupol] -14273.566302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -1.603298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39341E-01 rms(broyden)= 0.39340E-01
rms(prec ) = 0.46842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
23.8586 6.4162 3.6082 2.8928 2.2733 1.5621 1.5621 1.2815 0.8866 0.8866
0.8750 0.8750 0.6833 0.6833 0.7622 0.5811 0.5811 0.5416 0.3873 0.3873
0.3727 0.3477 0.1373 0.3034 0.2968 0.2683 0.2552 0.2515 0.2425 0.2113
0.2060 0.1989 0.1711 0.1665 0.1646 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.04903264
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408063.18476858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78655614
PAW double counting = 62027.48717491 -60407.15570355
entropy T*S EENTRO = 0.00021763
eigenvalues EBANDS = -2548.82600712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76549990 eV
energy without entropy = -415.76571753 energy(sigma->0) = -415.76557245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.8860675E-01 (-0.4607223E-03)
number of electron 674.0000007 magnetization 0.2981360
augmentation part 200.2433802 magnetization 0.2867913
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.060137 electrons x Angstroem
Tr[quadrupol] -14273.537588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction -2.264235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26211E-01 rms(broyden)= 0.26209E-01
rms(prec ) = 0.30477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
23.8750 6.9474 3.4680 3.4680 2.1968 1.5857 1.5857 1.2567 1.0533 0.8838
0.8838 0.9140 0.9140 0.6833 0.6833 0.5917 0.5492 0.5492 0.5198 0.3873
0.3873 0.3675 0.1373 0.3243 0.3014 0.2845 0.2589 0.2542 0.2512 0.2426
0.2113 0.2060 0.1989 0.1711 0.1665 0.1646 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38804203
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408065.59472159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72318159
PAW double counting = 62028.31656671 -60407.95333588
entropy T*S EENTRO = 0.00016091
eigenvalues EBANDS = -2545.81199846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85410666 eV
energy without entropy = -415.85426756 energy(sigma->0) = -415.85416029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.6721446E-01 (-0.3169333E-03)
number of electron 674.0000007 magnetization 0.1797753
augmentation part 200.2370193 magnetization 0.1441805
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.081587 electrons x Angstroem
Tr[quadrupol] -14273.662442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction -3.071850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17607E-01 rms(broyden)= 0.17605E-01
rms(prec ) = 0.18268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
24.0375 7.9947 3.6250 3.6250 1.8698 1.7975 1.5783 1.5783 1.1856 0.8764
0.8764 0.8822 0.8822 0.6833 0.6833 0.6894 0.5994 0.5994 0.5518 0.3873
0.3873 0.3873 0.3611 0.1373 0.3166 0.3010 0.2752 0.2565 0.2524 0.2432
0.2432 0.2113 0.2060 0.1989 0.1711 0.1665 0.1646 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.58033840
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408069.72628835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67306261
PAW double counting = 62027.05590644 -60406.67363537
entropy T*S EENTRO = 0.00017350
eigenvalues EBANDS = -2540.90887638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92132112 eV
energy without entropy = -415.92149463 energy(sigma->0) = -415.92137896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11655
total energy-change (2. order) :-0.5687920E-01 (-0.3622191E-03)
number of electron 674.0000007 magnetization 0.1290616
augmentation part 200.2387064 magnetization 0.1089459
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.090258 electrons x Angstroem
Tr[quadrupol] -14273.502277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction -6.091270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18041E-01 rms(broyden)= 0.18040E-01
rms(prec ) = 0.21169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
24.0709 8.8053 3.6546 3.6546 1.9535 1.9535 1.5677 1.5677 1.3120 0.8717
0.8717 0.8773 0.8773 0.8540 0.6833 0.6833 0.6892 0.5739 0.5739 0.4927
0.3873 0.3873 0.3749 0.3500 0.1373 0.3115 0.3004 0.2724 0.2577 0.2512
0.2426 0.2418 0.2113 0.2060 0.1989 0.1711 0.1665 0.1646 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.56087516
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408069.83249013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61535975
PAW double counting = 62025.27400916 -60404.89225397
entropy T*S EENTRO = 0.00007479
eigenvalues EBANDS = -2537.78177311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97820032 eV
energy without entropy = -415.97827511 energy(sigma->0) = -415.97822525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11494
total energy-change (2. order) :-0.4133369E-01 (-0.1766313E-03)
number of electron 674.0000007 magnetization 0.0600867
augmentation part 200.2420682 magnetization 0.0459810
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.097011 electrons x Angstroem
Tr[quadrupol] -14273.312076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction -7.994252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11722E-01 rms(broyden)= 0.11721E-01
rms(prec ) = 0.13738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
24.1492 9.6780 3.8400 3.8400 2.0998 1.8181 1.8181 1.5071 1.5071 0.8878
0.8878 0.9335 0.6833 0.6833 0.8181 0.8181 0.8009 0.5862 0.5862 0.5445
0.3873 0.3873 0.4167 0.3634 0.1373 0.3431 0.3067 0.3017 0.2113 0.2060
0.1989 0.2723 0.2580 0.2505 0.2425 0.2410 0.1711 0.1665 0.1646 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.65785594
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408067.28326998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56752871
PAW double counting = 62027.90939104 -60407.56320843
entropy T*S EENTRO = 0.00001659
eigenvalues EBANDS = -2538.38584589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01953401 eV
energy without entropy = -416.01955059 energy(sigma->0) = -416.01953954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) :-0.4893200E-01 (-0.1612523E-03)
number of electron 674.0000007 magnetization -0.0237669
augmentation part 200.2455368 magnetization -0.0267344
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.105349 electrons x Angstroem
Tr[quadrupol] -14273.228153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -8.995673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15237E-01 rms(broyden)= 0.15237E-01
rms(prec ) = 0.20620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
24.2696 10.5706 3.9099 3.9099 2.1380 1.9663 1.9663 1.5162 1.5162 0.9107
0.9107 0.9069 0.9069 0.8245 0.8245 0.6833 0.6833 0.6072 0.6072 0.5885
0.3873 0.3873 0.4860 0.3837 0.3626 0.1373 0.3203 0.2992 0.2992 0.2708
0.2583 0.2505 0.2427 0.2409 0.2113 0.2060 0.1989 0.1711 0.1665 0.1646
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.65638571
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408065.96943490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51586030
PAW double counting = 62029.25126509 -60408.93348148
entropy T*S EENTRO = -0.00006508
eigenvalues EBANDS = -2538.66699369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06846601 eV
energy without entropy = -416.06840092 energy(sigma->0) = -416.06844431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.4155481E-01 (-0.9020482E-04)
number of electron 674.0000007 magnetization -0.0627436
augmentation part 200.2465732 magnetization -0.0493833
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.111219 electrons x Angstroem
Tr[quadrupol] -14273.238157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction -9.165079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77174E-02 rms(broyden)= 0.77171E-02
rms(prec ) = 0.92543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
24.3391 11.2539 3.8684 3.8684 2.2809 2.2809 1.7833 1.5729 1.5729 1.0207
1.0207 0.8763 0.8763 0.6833 0.6833 0.8102 0.8102 0.7272 0.5908 0.5908
0.5709 0.3873 0.3873 0.4386 0.3708 0.3530 0.1373 0.3125 0.3032 0.2848
0.1989 0.2113 0.2060 0.2706 0.2578 0.2508 0.2425 0.2409 0.1711 0.1665
0.1646 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.48694259
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408066.13478274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47701792
PAW double counting = 62027.80482920 -60407.48252724
entropy T*S EENTRO = -0.00000583
eigenvalues EBANDS = -2538.33949275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11002081 eV
energy without entropy = -416.11001499 energy(sigma->0) = -416.11001887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10756
total energy-change (2. order) :-0.3116692E-01 (-0.4467122E-04)
number of electron 674.0000007 magnetization -0.0583156
augmentation part 200.2460568 magnetization -0.0374069
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.113937 electrons x Angstroem
Tr[quadrupol] -14273.293881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction -8.029240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55080E-02 rms(broyden)= 0.55076E-02
rms(prec ) = 0.58453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6116
24.3665 11.6661 3.8877 3.8877 2.6076 2.6076 1.6010 1.6010 1.4163 1.4163
1.0627 0.8822 0.8822 0.6833 0.6833 0.8245 0.7530 0.7530 0.6336 0.5861
0.5861 0.3873 0.3873 0.4764 0.3915 0.3654 0.1373 0.3397 0.3075 0.3005
0.1989 0.2060 0.2113 0.2766 0.2670 0.2580 0.2506 0.2425 0.2408 0.1711
0.1665 0.1651 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.62276298
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408066.11505713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45189944
PAW double counting = 62026.40234204 -60406.06262929
entropy T*S EENTRO = 0.00002975
eigenvalues EBANDS = -2539.51853356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14118773 eV
energy without entropy = -416.14121748 energy(sigma->0) = -416.14119765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10076
total energy-change (2. order) :-0.1672471E-01 (-0.2225461E-04)
number of electron 674.0000007 magnetization -0.0454573
augmentation part 200.2450976 magnetization -0.0268353
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.116132 electrons x Angstroem
Tr[quadrupol] -14273.354136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction -6.798000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46540E-02 rms(broyden)= 0.46538E-02
rms(prec ) = 0.54698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6123
24.3754 11.9382 4.0073 4.0073 2.9894 2.5771 1.6085 1.6085 1.4880 1.4880
1.0038 0.8878 0.8878 0.6833 0.6833 0.8136 0.8136 0.7680 0.7680 0.5678
0.5678 0.5453 0.3873 0.3873 0.4795 0.3792 0.3587 0.1373 0.3195 0.3065
0.3005 0.1989 0.2060 0.2113 0.2733 0.2593 0.2593 0.2505 0.2426 0.2407
0.1711 0.1665 0.1651 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.85398816
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408066.23955297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44087270
PAW double counting = 62025.80260715 -60405.44839702
entropy T*S EENTRO = 0.00006640
eigenvalues EBANDS = -2540.64549490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15791244 eV
energy without entropy = -416.15797885 energy(sigma->0) = -416.15793458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9044
total energy-change (2. order) :-0.5701941E-02 (-0.7969489E-05)
number of electron 674.0000007 magnetization -0.0211864
augmentation part 200.2445833 magnetization -0.0068301
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.119482 electrons x Angstroem
Tr[quadrupol] -14273.431985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction -5.924624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44785E-02 rms(broyden)= 0.44784E-02
rms(prec ) = 0.55825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6229
24.3818 12.0688 4.0102 2.6963 2.6963 1.8331 1.8331 1.3597 1.3597 0.9845
0.9845 0.8280 0.6938 0.6938 0.5937 0.5937 0.6289 0.5667 0.5152 0.4487
0.4487 0.1045 0.3938 0.3525 0.3525 0.1728 0.1661 0.1644 0.1651 0.1988
0.2042 0.3122 0.3024 0.2892 0.2722 0.2410 0.2439 0.2489 0.2549 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.72734115
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408067.03956036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43752869
PAW double counting = 62025.49664249 -60405.13685568
entropy T*S EENTRO = 0.00006821
eigenvalues EBANDS = -2540.72677691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16361438 eV
energy without entropy = -416.16368259 energy(sigma->0) = -416.16363712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8517
total energy-change (2. order) :-0.2020140E-02 (-0.4898533E-05)
number of electron 674.0000007 magnetization -0.0094302
augmentation part 200.2436056 magnetization -0.0015625
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.124112 electrons x Angstroem
Tr[quadrupol] -14273.525229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -5.413576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21197E-02 rms(broyden)= 0.21193E-02
rms(prec ) = 0.24984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6200
24.3211 12.2034 4.5161 2.6586 2.6586 1.8521 1.8521 1.3825 1.3825 0.9979
0.9979 1.0556 0.7189 0.7189 0.6641 0.5618 0.5618 0.6185 0.5853 0.4970
0.4970 0.4647 0.1041 0.3824 0.3616 0.3315 0.1727 0.1660 0.1642 0.1651
0.1988 0.2039 0.3099 0.3007 0.2815 0.2706 0.2590 0.2492 0.2410 0.2435
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.23835655
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408068.62204798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43871386
PAW double counting = 62025.00156170 -60404.63675001
entropy T*S EENTRO = 0.00007396
eigenvalues EBANDS = -2539.66354065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16563453 eV
energy without entropy = -416.16570849 energy(sigma->0) = -416.16565918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7645
total energy-change (2. order) :-0.1351659E-02 (-0.2654849E-05)
number of electron 674.0000007 magnetization -0.0029127
augmentation part 200.2437636 magnetization 0.0013406
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.126254 electrons x Angstroem
Tr[quadrupol] -14273.569749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -5.130322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12361E-02 rms(broyden)= 0.12357E-02
rms(prec ) = 0.13948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6145
24.2997 12.2561 4.9612 2.6613 2.6613 1.8840 1.8840 1.6785 1.2560 1.2560
0.9911 0.9911 0.8002 0.7003 0.7003 0.5681 0.5681 0.6271 0.5724 0.4900
0.4900 0.4824 0.1044 0.4101 0.3733 0.3540 0.3261 0.1727 0.1642 0.1661
0.1652 0.1988 0.2039 0.3066 0.3013 0.2774 0.2691 0.2590 0.2493 0.2408
0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.52159446
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408069.28970523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43834727
PAW double counting = 62024.74533581 -60404.37907924
entropy T*S EENTRO = 0.00009179
eigenvalues EBANDS = -2539.28156907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16698618 eV
energy without entropy = -416.16707797 energy(sigma->0) = -416.16701678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6930
total energy-change (2. order) :-0.5525926E-03 (-0.1257535E-05)
number of electron 674.0000007 magnetization -0.0004740
augmentation part 200.2438069 magnetization 0.0017354
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.127938 electrons x Angstroem
Tr[quadrupol] -14273.587928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction -5.198734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10581E-02 rms(broyden)= 0.10577E-02
rms(prec ) = 0.14103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6083
24.2938 12.2888 5.2531 2.6946 2.6946 1.8867 1.8867 1.9245 1.2629 1.2629
0.9913 0.9913 0.9178 0.7053 0.7053 0.5780 0.5780 0.6221 0.6000 0.6000
0.5588 0.4380 0.4380 0.1033 0.3883 0.3627 0.3524 0.1727 0.1642 0.1661
0.1652 0.1988 0.2038 0.3178 0.3071 0.2999 0.2760 0.2687 0.2592 0.2492
0.2409 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.45317073
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408069.77096023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43849993
PAW double counting = 62024.65355929 -60404.28739220
entropy T*S EENTRO = 0.00010638
eigenvalues EBANDS = -2538.73252071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16753878 eV
energy without entropy = -416.16764516 energy(sigma->0) = -416.16757424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5771
total energy-change (2. order) :-0.2048621E-03 (-0.5140341E-06)
number of electron 674.0000007 magnetization 0.0005935
augmentation part 200.2438014 magnetization 0.0019100
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.128683 electrons x Angstroem
Tr[quadrupol] -14273.597561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction -5.229028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91698E-03 rms(broyden)= 0.91669E-03
rms(prec ) = 0.11964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
24.2924 12.3143 5.3939 2.7240 2.7240 2.1087 1.8720 1.8720 1.2858 1.2858
1.1227 0.9931 0.9931 0.6729 0.6729 0.6410 0.6410 0.6348 0.6348 0.6344
0.5585 0.4308 0.4308 0.1040 0.4376 0.3847 0.3632 0.1728 0.1661 0.1642
0.1652 0.1987 0.2034 0.3335 0.3119 0.3005 0.3002 0.2750 0.2682 0.2592
0.2492 0.2409 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.42287072
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408070.02955044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43857287
PAW double counting = 62024.68990947 -60404.32453355
entropy T*S EENTRO = 0.00010622
eigenvalues EBANDS = -2538.44311696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16774364 eV
energy without entropy = -416.16784985 energy(sigma->0) = -416.16777904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4843
total energy-change (2. order) :-0.1735512E-03 (-0.3606170E-06)
number of electron 674.0000007 magnetization -0.0002578
augmentation part 200.2437674 magnetization 0.0006121
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.129482 electrons x Angstroem
Tr[quadrupol] -14273.587073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000490 eV
added-field ion interaction -5.647825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59894E-03 rms(broyden)= 0.59852E-03
rms(prec ) = 0.76774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
20.4055 11.3917 4.0704 2.2892 2.2892 2.2398 1.3189 1.3189 1.4049 1.1890
1.1890 0.6932 0.6932 0.7483 0.7483 0.6193 0.6193 0.5814 0.4269 0.4269
0.1178 0.3900 0.1750 0.1657 0.1650 0.1650 0.3600 0.3460 0.3410 0.1995
0.2102 0.3067 0.3067 0.2915 0.2759 0.2676 0.2499 0.2499 0.2430 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.00406769
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408070.24377684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43848311
PAW double counting = 62024.74474087 -60404.38020781
entropy T*S EENTRO = 0.00010581
eigenvalues EBANDS = -2537.80932804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16791719 eV
energy without entropy = -416.16802300 energy(sigma->0) = -416.16795246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4964
total energy-change (2. order) :-0.7461239E-04 (-0.2495994E-06)
number of electron 674.0000007 magnetization 0.0007844
augmentation part 200.2437292 magnetization 0.0017728
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.131163 electrons x Angstroem
Tr[quadrupol] -14273.460639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000503 eV
added-field ion interaction -8.460516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93126E-03 rms(broyden)= 0.93098E-03
rms(prec ) = 0.13554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
20.5050 11.4236 4.1883 2.3794 2.3099 2.3099 1.5551 1.2856 1.2856 1.1877
1.1877 0.7804 0.7804 0.6953 0.6953 0.6250 0.6250 0.5861 0.4657 0.4657
0.1104 0.4179 0.3846 0.3477 0.3477 0.3395 0.1737 0.1661 0.1649 0.1649
0.2099 0.1984 0.3038 0.3038 0.2815 0.2704 0.2653 0.2490 0.2490 0.2430
0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.19136348
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408070.46224026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43840238
PAW double counting = 62024.73045169 -60404.36633533
entropy T*S EENTRO = 0.00010103
eigenvalues EBANDS = -2534.77773281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16799180 eV
energy without entropy = -416.16809283 energy(sigma->0) = -416.16802548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4293
total energy-change (2. order) :-0.5940816E-04 (-0.2102745E-06)
number of electron 674.0000007 magnetization 0.0009885
augmentation part 200.2437485 magnetization 0.0016659
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.131231 electrons x Angstroem
Tr[quadrupol] -14273.505281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000504 eV
added-field ion interaction -7.681846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25407E-03 rms(broyden)= 0.25300E-03
rms(prec ) = 0.30719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
20.7282 11.4949 4.1696 2.5816 2.3196 2.3196 1.6765 1.2092 1.2092 1.2235
1.2235 0.9325 0.6898 0.6898 0.7373 0.6205 0.6205 0.6071 0.6071 0.5309
0.0811 0.4175 0.4175 0.3833 0.3641 0.3561 0.1648 0.1648 0.1661 0.1718
0.1964 0.2054 0.3322 0.3025 0.3025 0.2707 0.2651 0.2502 0.2454 0.2430
0.2408 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.97003378
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408070.60586923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43846590
PAW double counting = 62024.72969404 -60404.36564936
entropy T*S EENTRO = 0.00010168
eigenvalues EBANDS = -2535.41282605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16805121 eV
energy without entropy = -416.16815289 energy(sigma->0) = -416.16808510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4299
total energy-change (2. order) :-0.2975403E-04 (-0.1463582E-06)
number of electron 674.0000007 magnetization 0.0004543
augmentation part 200.2437796 magnetization 0.0009942
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.131803 electrons x Angstroem
Tr[quadrupol] -14273.490910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction -8.108539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18574E-03 rms(broyden)= 0.18440E-03
rms(prec ) = 0.22364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
20.9288 11.5391 4.1045 2.9473 2.2764 2.2764 1.8284 1.3010 1.3010 1.1820
1.1820 1.0783 0.7818 0.7818 0.6980 0.6980 0.6313 0.6313 0.6014 0.5916
0.0788 0.4385 0.4385 0.3911 0.3518 0.3480 0.3480 0.1718 0.1648 0.1648
0.1661 0.1962 0.2061 0.3308 0.3014 0.3014 0.2802 0.2704 0.2648 0.2502
0.2455 0.2430 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.54333614
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408070.74748453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43848391
PAW double counting = 62024.68575351 -60404.32152726
entropy T*S EENTRO = 0.00010019
eigenvalues EBANDS = -2534.84474096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16808096 eV
energy without entropy = -416.16818116 energy(sigma->0) = -416.16811436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4990
total energy-change (2. order) :-0.6184469E-04 (-0.1597633E-06)
number of electron 674.0000007 magnetization 0.0004768
augmentation part 200.2438367 magnetization 0.0010387
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.131118 electrons x Angstroem
Tr[quadrupol] -14273.734119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000503 eV
added-field ion interaction -3.371937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90577E-03 rms(broyden)= 0.90544E-03
rms(prec ) = 0.13368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
21.0742 11.5441 4.0981 3.0267 2.2180 2.2180 1.8551 1.3594 1.3594 1.1407
1.1407 1.0784 0.7510 0.7510 0.8316 0.8316 0.0365 0.6613 0.6182 0.6182
0.5996 0.4844 0.4844 0.4056 0.3767 0.3678 0.1711 0.1644 0.1647 0.1664
0.1963 0.2061 0.3371 0.3371 0.3248 0.3016 0.3016 0.2777 0.2695 0.2634
0.2504 0.2455 0.2431 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27994305
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408070.88370660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43844920
PAW double counting = 62024.65030984 -60404.28585788
entropy T*S EENTRO = 0.00010050
eigenvalues EBANDS = -2539.44537895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16814281 eV
energy without entropy = -416.16824331 energy(sigma->0) = -416.16817631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2596
total energy-change (2. order) :-0.1355105E-04 (-0.8137049E-08)
number of electron 674.0000007 magnetization 0.0000837
augmentation part 200.2438293 magnetization 0.0006152
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.130866 electrons x Angstroem
Tr[quadrupol] -14273.853386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction -1.022720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69816E-03 rms(broyden)= 0.69781E-03
rms(prec ) = 0.10432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
12.7252 11.0513 3.5468 2.7730 2.0961 1.9807 1.6314 1.0913 1.0913 1.1639
1.1639 0.9026 0.8573 0.6983 0.6983 0.6706 0.6001 0.6001 0.0274 0.5081
0.4616 0.4063 0.3832 0.3832 0.1711 0.1645 0.1648 0.1663 0.2051 0.3402
0.3263 0.3263 0.3022 0.2830 0.2760 0.2673 0.2615 0.2451 0.2433 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62916259
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408070.88288926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43841986
PAW double counting = 62024.64946393 -60404.28498113
entropy T*S EENTRO = 0.00010005
eigenvalues EBANDS = -2541.79543043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16815636 eV
energy without entropy = -416.16825641 energy(sigma->0) = -416.16818971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2595
total energy-change (2. order) :-0.3659154E-04 (-0.9430978E-08)
number of electron 674.0000007 magnetization 0.0000027
augmentation part 200.2437954 magnetization 0.0005911
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.131088 electrons x Angstroem
Tr[quadrupol] -14273.911906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000503 eV
added-field ion interaction 0.148894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17445E-03 rms(broyden)= 0.17288E-03
rms(prec ) = 0.20476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
12.7236 11.0494 3.5436 2.8749 2.0585 2.0297 1.7413 1.5161 1.0796 1.0796
1.1240 0.9230 0.9230 0.7221 0.7221 0.0093 0.6943 0.6327 0.6327 0.5425
0.5425 0.4106 0.3837 0.3837 0.3859 0.1710 0.1663 0.1645 0.1648 0.2051
0.3381 0.3199 0.3112 0.2943 0.2826 0.2759 0.2672 0.2563 0.2399 0.2451
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80077437
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408070.85009074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43833948
PAW double counting = 62024.64059628 -60404.27594864
entropy T*S EENTRO = 0.00010084
eigenvalues EBANDS = -2542.99996257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16819295 eV
energy without entropy = -416.16829379 energy(sigma->0) = -416.16822656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.4743164E-04 (-0.8054358E-07)
number of electron 674.0000007 magnetization -0.0000701
augmentation part 200.2437087 magnetization 0.0004550
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.132486 electrons x Angstroem
Tr[quadrupol] -14273.938561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000514 eV
added-field ion interaction 0.545770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11657E-02 rms(broyden)= 0.11655E-02
rms(prec ) = 0.17029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
12.7562 11.0616 3.7026 3.4052 2.0749 2.0536 2.0536 1.6122 1.0840 1.0840
1.1024 0.9079 0.8961 0.8961 0.0072 0.7552 0.6746 0.6746 0.5983 0.5983
0.5335 0.4588 0.4133 0.3854 0.3854 0.1710 0.1646 0.1648 0.1663 0.2049
0.3390 0.3274 0.3210 0.3007 0.2831 0.2831 0.2777 0.2671 0.2583 0.2398
0.2449 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19763994
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408070.94899404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43838890
PAW double counting = 62024.61281935 -60404.24790017
entropy T*S EENTRO = 0.00010067
eigenvalues EBANDS = -2543.29829306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16824038 eV
energy without entropy = -416.16834105 energy(sigma->0) = -416.16827394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3290
total energy-change (2. order) :-0.3447345E-04 (-0.3743915E-07)
number of electron 674.0000007 magnetization 0.0001173
augmentation part 200.2437063 magnetization 0.0005801
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.133266 electrons x Angstroem
Tr[quadrupol] -14273.923708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000520 eV
added-field ion interaction 0.151368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11343E-02 rms(broyden)= 0.11341E-02
rms(prec ) = 0.16645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
12.8526 11.0716 4.0898 3.4217 2.1356 2.1356 2.0357 1.6157 1.0928 1.0928
1.1086 0.9217 0.9217 0.9155 0.0059 0.7767 0.6890 0.6890 0.6123 0.6123
0.5984 0.5392 0.4190 0.3953 0.3847 0.3785 0.1710 0.1645 0.1648 0.1663
0.2049 0.3386 0.3154 0.3154 0.2982 0.2902 0.2803 0.2758 0.2664 0.2580
0.2391 0.2449 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80323125
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408071.02986685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43844700
PAW double counting = 62024.59847122 -60404.23344251
entropy T*S EENTRO = 0.00010038
eigenvalues EBANDS = -2542.82321338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16827486 eV
energy without entropy = -416.16837524 energy(sigma->0) = -416.16830832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2489
total energy-change (2. order) :-0.1505590E-04 (-0.8110132E-08)
number of electron 674.0000007 magnetization -0.0006535
augmentation part 200.2437235 magnetization -0.0002586
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.133397 electrons x Angstroem
Tr[quadrupol] -14273.885304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction -0.644498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72111E-03 rms(broyden)= 0.72076E-03
rms(prec ) = 0.10543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
13.0818 10.9658 4.4665 3.6983 2.3004 2.3004 2.0252 1.6234 1.0813 1.0813
1.1493 0.9838 0.9406 0.9406 0.7135 0.7135 0.6841 0.6841 0.0084 0.5895
0.5895 0.5950 0.4719 0.4040 0.3853 0.3753 0.3753 0.1711 0.1663 0.1647
0.1647 0.1982 0.3364 0.3186 0.3047 0.2290 0.2887 0.2837 0.2738 0.2684
0.2554 0.2490 0.2442 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00736477
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408071.06180210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43849934
PAW double counting = 62024.59857329 -60404.23354251
entropy T*S EENTRO = 0.00010124
eigenvalues EBANDS = -2541.99548198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16828991 eV
energy without entropy = -416.16839116 energy(sigma->0) = -416.16832366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2819
total energy-change (2. order) :-0.3635306E-04 (-0.1931344E-07)
number of electron 674.0000007 magnetization 0.0003684
augmentation part 200.2437401 magnetization 0.0008754
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.133814 electrons x Angstroem
Tr[quadrupol] -14273.867478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000524 eV
added-field ion interaction -1.045761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54762E-03 rms(broyden)= 0.54717E-03
rms(prec ) = 0.79973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1027
11.2689 4.6068 3.6209 2.3228 2.3228 2.1016 1.9743 1.4410 1.2250 0.9409
0.8991 0.8991 0.7460 0.7460 0.0097 0.6929 0.6626 0.6255 0.6255 0.5631
0.5014 0.4434 0.1710 0.1648 0.1646 0.3916 0.3636 0.3636 0.3369 0.2199
0.3168 0.3067 0.2326 0.2433 0.2527 0.2527 0.2795 0.2727 0.2727 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60609871
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408071.09350219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43848997
PAW double counting = 62024.59244847 -60404.22748418
entropy T*S EENTRO = 0.00010081
eigenvalues EBANDS = -2541.56247589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16832627 eV
energy without entropy = -416.16842708 energy(sigma->0) = -416.16835987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.8612951E-05 (-0.7861605E-08)
number of electron 674.0000007 magnetization 0.0003684
augmentation part 200.2437401 magnetization 0.0008754
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.133985 electrons x Angstroem
Tr[quadrupol] -14273.848732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction -1.446854 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20500388
Ewald energy TEWEN = 358165.12736472
-Hartree energ DENC = -408071.12484715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43858498
PAW double counting = 62024.60745866 -60404.24261509
entropy T*S EENTRO = 0.00010041
eigenvalues EBANDS = -2541.13001861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16833488 eV
energy without entropy = -416.16843528 energy(sigma->0) = -416.16836835
--------------------------------------------------------------------------------------------------------
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 -73.8777 2 -73.8747 3 -73.8754 4 -73.8726 5 -73.8634
6 -73.8541 7 -73.8621 8 -73.8719 9 -73.8771 10 -73.8727
11 -73.8790 12 -73.8590 13 -73.8772 14 -73.8753 15 -73.8788
16 -73.8733 17 -74.3873 18 -74.3936 19 -74.3742 20 -74.3575
21 -74.3816 22 -74.3759 23 -74.3729 24 -74.3897 25 -74.3558
26 -74.3722 27 -74.3608 28 -74.3734 29 -74.3980 30 -74.3847
31 -74.3760 32 -74.3621 33 -74.3511 34 -74.3318 35 -74.3568
36 -74.3621 37 -74.3607 38 -74.3563 39 -74.3602 40 -74.3601
41 -74.3402 42 -74.3481 43 -74.3376 44 -74.3391 45 -74.3368
46 -74.3597 47 -74.3904 48 -74.3530 49 -73.8087 50 -73.8458
51 -73.7989 52 -73.8665 53 -74.1690 54 -73.8312 55 -73.8312
56 -73.8568 57 -73.8608 58 -73.8472 59 -73.8462 60 -73.8722
61 -73.8626 62 -73.8263 63 -73.8288 64 -73.8652 65 -39.1434
66 -40.5290 67 -39.2285 68 -40.3901 69 -76.4477 70 -76.6520
71 -77.2295 72 -75.6149 73 -95.3029
E-fermi : -0.1889 XC(G=0): -5.0931 alpha+bet : -5.3859
Fermi energy: -0.1888922426
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1587 1.00000
2 -21.4279 1.00000
3 -21.0941 1.00000
4 -19.9320 1.00000
5 -12.9556 1.00000
6 -9.9533 1.00000
7 -9.8114 1.00000
8 -9.5367 1.00000
9 -8.4586 1.00000
10 -7.9774 1.00000
11 -7.9758 1.00000
12 -7.9742 1.00000
13 -7.9702 1.00000
14 -7.9637 1.00000
15 -7.9625 1.00000
16 -7.4935 1.00000
17 -7.3204 1.00000
18 -7.2659 1.00000
19 -7.2299 1.00000
20 -7.0451 1.00000
21 -7.0389 1.00000
22 -7.0363 1.00000
23 -6.9260 1.00000
24 -6.8962 1.00000
25 -6.8954 1.00000
26 -6.8933 1.00000
27 -6.8888 1.00000
28 -6.8873 1.00000
29 -6.8855 1.00000
30 -6.8841 1.00000
31 -6.8763 1.00000
32 -6.4441 1.00000
33 -6.4335 1.00000
34 -6.4331 1.00000
35 -6.2456 1.00000
36 -6.1427 1.00000
37 -6.1417 1.00000
38 -6.1374 1.00000
39 -6.1294 1.00000
40 -6.1283 1.00000
41 -6.1257 1.00000
42 -6.1253 1.00000
43 -6.1249 1.00000
44 -6.1228 1.00000
45 -6.1220 1.00000
46 -6.1204 1.00000
47 -6.1172 1.00000
48 -6.1160 1.00000
49 -6.1135 1.00000
50 -6.0662 1.00000
51 -6.0359 1.00000
52 -6.0331 1.00000
53 -6.0129 1.00000
54 -5.9796 1.00000
55 -5.9750 1.00000
56 -5.9700 1.00000
57 -5.9653 1.00000
58 -5.9638 1.00000
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spin component 2
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band No. band energies occupation
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338 -0.3478 1.00003
339 -0.3438 1.00005
340 -0.3232 1.00048
341 -0.3125 1.00131
342 -0.3070 1.00210
343 -0.1946 0.59585
344 -0.0870 -0.00706
345 -0.0777 -0.00362
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350 -0.0261 -0.00002
351 -0.0224 -0.00001
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379 2.6524 0.00000
380 2.6842 0.00000
381 2.7191 0.00000
382 2.8627 0.00000
383 3.0390 0.00000
384 3.1008 0.00000
385 3.1042 0.00000
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390 3.6872 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.692 0.000 0.000 -0.012 0.000 -6.789 0.000 0.000
0.000 -6.578 -0.001 -0.000 -0.012 0.000 -6.678 -0.001
0.000 -0.001 -6.570 0.000 0.001 0.000 -0.001 -6.671
-0.012 -0.000 0.000 -6.581 -0.000 -0.012 -0.000 0.000
0.000 -0.012 0.001 -0.000 -6.692 0.000 -0.011 0.001
-6.789 0.000 0.000 -0.012 0.000 -6.870 0.000 0.000
0.000 -6.678 -0.001 -0.000 -0.011 0.000 -6.762 -0.001
0.000 -0.001 -6.671 0.000 0.001 0.000 -0.001 -6.755
-0.012 -0.000 0.000 -6.681 -0.000 -0.012 -0.000 0.000
0.000 -0.011 0.001 -0.000 -6.789 0.000 -0.011 0.001
0.000 0.000 -0.035 -0.000 0.000 0.000 0.000 -0.034
0.000 0.000 -0.052 -0.000 0.001 0.000 0.000 -0.051
0.000 -0.001 -0.000 0.000 0.001 0.000 -0.001 -0.000
0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 0.000 -0.001 0.000 0.001 0.000 0.000
0.000 0.001 -0.000 0.000 0.001 0.000 0.001 -0.000
0.000 0.000 -0.004 0.000 -0.000 0.000 0.000 -0.004
0.001 0.000 0.000 0.001 0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.692 0.000 0.000 -0.012 0.000 -6.789 0.000 0.000
0.000 -6.578 -0.001 -0.000 -0.012 0.000 -6.678 -0.001
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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) -37.90771
E6 (eV) : -20.0532
E8 (eV) : -17.8545
% 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 393652.74008393294.38602************ -357.76038 -242.14701 181.10643
Hartree403927.98116403623.87790************ -264.95839 -163.69560 135.68761
E(xc) -2992.68705 -2992.84994 -3011.04538 -0.33307 -0.40155 0.18493
Local ************************816105.41455 615.16207 400.99753 -310.09818
n-local 305.71370 303.41620 252.76532 -0.95517 0.65075 0.89469
augment 3338.38520 3339.68995 3446.95907 0.35391 -0.30393 -0.54179
Kinetic 9880.00768 9878.78373 10141.67160 8.72909 5.99149 -7.56673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.84811 -39.79237 -26.84429 0.01208 0.01051 0.00636
-------------------------------------------------------------------------------------
Total -61.15766 -55.88178 -0.32462 0.25014 1.10218 -0.32668
in kB -31.68316 -28.94995 -0.16817 0.12959 0.57099 -0.16924
external pressure = -20.27 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.139E+02 0.365E+02 -.246E+03 0.141E+02 -.368E+02 0.245E+03 0.350E+00 0.688E+00 0.381E+01 -.215E-04 -.142E-04 0.429E-03
-.256E+02 -.348E+02 -.225E+03 0.263E+02 0.355E+02 0.215E+03 -.724E+00 -.120E+01 0.814E+01 0.647E-05 -.289E-04 0.453E-03
0.626E+00 0.269E+02 -.309E+03 0.373E+01 -.322E+02 0.311E+03 -.409E+01 0.466E+01 -.167E+01 0.856E-04 -.865E-04 0.471E-03
-.223E+02 -.925E+02 -.336E+03 0.262E+02 0.100E+03 0.339E+03 -.401E+01 -.699E+01 -.239E+01 0.513E-04 0.884E-04 0.482E-03
-.158E+03 -.285E+03 -.176E+04 0.169E+03 0.318E+03 0.178E+04 -.872E+01 -.288E+02 -.143E+02 0.815E-04 -.317E-04 0.276E-02
0.201E+03 -.741E+02 -.187E+04 -.243E+03 0.634E+02 0.186E+04 0.407E+02 0.122E+02 0.771E+01 -.533E-04 -.588E-04 0.281E-02
-.237E+03 0.238E+03 -.175E+04 0.271E+03 -.261E+03 0.176E+04 -.341E+02 0.196E+02 -.132E+02 0.917E-05 -.476E-04 0.269E-02
0.244E+03 0.128E+03 -.176E+04 -.277E+03 -.133E+03 0.174E+04 0.332E+02 0.134E+01 0.167E+02 0.858E-04 -.199E-03 0.274E-02
-.185E+01 0.652E+02 -.196E+04 -.184E+01 -.632E+02 0.198E+04 0.157E+01 -.706E-01 -.154E+02 0.314E-04 -.465E-04 0.280E-02
-----------------------------------------------------------------------------------------------
-.240E+02 -.160E+01 0.111E+02 -.142E-12 -.284E-12 -.105E-10 0.240E+02 0.160E+01 -.104E+02 0.284E-03 -.437E-03 -.702E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95416 6.34298 0.07647 -0.000200 0.002679 -0.212954
9.56834 8.74350 0.07647 0.003792 0.013382 -0.213849
8.18260 6.34297 0.07692 0.012765 0.006021 -0.180259
6.79670 8.74359 0.07689 0.010577 0.016531 -0.180602
12.33981 3.94245 0.07642 -0.011723 -0.002781 -0.214521
10.95422 1.54241 0.07628 0.003201 0.018948 -0.224964
9.56857 3.94251 0.07650 0.019940 -0.000820 -0.210545
2.63885 1.54220 0.07627 -0.005725 0.004852 -0.227580
15.11171 8.74355 0.07685 -0.000820 0.015937 -0.183451
13.72567 6.34295 0.07684 -0.011895 0.003834 -0.186968
12.33988 8.74335 0.07682 -0.007203 0.003787 -0.188242
5.41075 6.34305 0.07652 0.005840 0.008335 -0.204005
8.18256 1.54219 0.07645 0.011143 0.005806 -0.211908
6.79677 3.94249 0.07693 0.012598 -0.002103 -0.178171
5.41060 1.54214 0.07686 -0.004078 0.000731 -0.184577
4.02465 3.94239 0.07685 -0.009004 -0.008747 -0.185853
12.33997 7.14305 2.34614 -0.001346 0.000932 0.164797
10.95413 4.74242 2.34607 -0.000596 -0.013326 0.165259
9.56819 7.14348 2.34587 -0.007689 0.031702 0.146120
13.72673 4.74287 2.34634 0.049990 0.009464 0.167892
10.95403 9.54327 2.34633 -0.007502 -0.009067 0.177985
4.02542 2.34245 2.34641 0.035162 0.008245 0.181537
8.18259 9.54330 2.34561 0.014181 -0.005079 0.132246
12.34014 2.34215 2.34567 0.015207 -0.013140 0.134286
8.18132 4.74297 2.34718 -0.063634 0.021965 0.226277
6.79578 7.14205 2.34749 -0.046117 -0.058661 0.256086
5.41053 4.74299 2.34782 -0.008371 0.014740 0.266043
15.11225 7.14211 2.34720 0.033777 -0.052793 0.232728
9.56805 2.34233 2.34625 -0.011582 0.002138 0.174997
13.72559 9.54307 2.34612 -0.017119 -0.023826 0.164533
6.79602 2.34241 2.34653 -0.035561 0.007831 0.186449
16.49761 9.54226 2.34680 0.003584 -0.072548 0.208933
5.41516 3.13772 4.61441 -0.017035 -0.003622 -0.005688
4.02905 5.53774 4.61713 -0.065378 -0.028731 -0.099574
2.63793 3.13573 4.59768 -0.014140 0.006131 0.013854
12.33643 5.53095 4.59658 -0.000326 -0.004843 0.030171
6.79724 0.73650 4.60083 0.012254 0.009375 0.032033
10.95077 7.93381 4.60089 -0.001924 -0.008463 0.030925
4.02171 0.73545 4.59910 -0.001240 0.001341 0.028089
13.72242 7.93749 4.59968 0.009588 0.007718 0.042909
9.56539 5.53236 4.60028 0.004521 -0.023772 0.058400
8.17986 3.14061 4.60535 0.025144 -0.006136 0.031789
6.79001 5.53706 4.62437 -0.006880 0.029284 0.036338
10.95126 3.13237 4.60188 -0.004957 0.021318 0.066067
8.17978 7.93553 4.59986 0.010612 0.017857 0.040924
1.24785 0.73502 4.59735 0.001086 0.009091 0.034272
5.40913 7.92794 4.61584 0.019140 -0.103257 0.188626
9.56878 0.73878 4.59585 -0.006312 0.002183 0.033411
6.80938 3.91062 6.92467 -0.027694 -0.041311 -0.091161
5.40565 1.51415 6.90253 0.010222 0.062757 -0.001609
4.00779 3.90882 6.89879 -0.001554 -0.099113 -0.180287
8.18009 1.51984 6.90711 -0.013032 0.070724 0.096889
5.39821 6.33600 6.93714 -0.082591 -0.271794 0.187304
15.09648 8.74517 6.89483 0.013070 -0.005900 0.009457
13.69687 6.33206 6.89041 -0.014027 -0.008584 -0.067952
12.33037 8.72882 6.90496 0.005745 0.008122 -0.025288
2.63297 1.52068 6.90208 0.020856 0.035017 -0.005490
12.33116 3.92286 6.90301 0.015969 -0.001055 -0.005256
10.95277 1.52564 6.90865 -0.001169 0.007631 -0.032019
9.57477 3.92287 6.92018 -0.134115 -0.062282 0.262399
9.56547 8.72563 6.90538 -0.004610 -0.004881 -0.023841
8.20357 6.33140 6.91048 -0.071910 -0.008812 -0.077021
6.80493 8.73849 6.90171 -0.014544 -0.008241 0.016408
10.95057 6.32569 6.90833 -0.008585 -0.003569 -0.027909
8.80519 3.23127 9.14509 0.604821 0.365761 2.387191
8.37520 5.62978 9.08094 -0.082813 -0.475874 -1.939064
5.70760 5.18478 9.43167 0.239218 -0.600859 0.158160
5.52431 6.68629 9.43270 -0.123851 0.538748 0.324211
8.31259 5.53747 10.03273 2.253550 3.898431 3.071341
5.04706 5.88696 9.15346 -0.691779 1.537058 -0.996508
8.93677 3.37265 10.28932 0.044701 -3.060380 -2.960108
6.51796 4.31377 10.08721 0.250628 -3.683746 1.905164
7.84428 4.30369 10.83711 -2.132250 1.951709 -2.345273
-----------------------------------------------------------------------------------
total drift: -0.000012 -0.000368 0.001732
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.0760400583 eV
energy without entropy= -454.0761404636 energy(sigma->0) = -454.07607353
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.217 7.204 7.797
2 0.376 0.217 7.203 7.797
3 0.376 0.217 7.204 7.797
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.205 7.798
6 0.377 0.216 7.206 7.799
7 0.376 0.217 7.205 7.798
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.203 7.797
10 0.376 0.217 7.204 7.797
11 0.377 0.217 7.203 7.797
12 0.377 0.217 7.204 7.798
13 0.376 0.217 7.204 7.797
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.203 7.797
16 0.376 0.217 7.204 7.797
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.197 7.841
19 0.367 0.276 7.199 7.843
20 0.366 0.276 7.201 7.843
21 0.367 0.276 7.199 7.842
22 0.367 0.276 7.199 7.841
23 0.367 0.276 7.200 7.843
24 0.367 0.277 7.197 7.841
25 0.366 0.275 7.201 7.842
26 0.366 0.275 7.198 7.840
27 0.366 0.275 7.199 7.839
28 0.366 0.276 7.198 7.840
29 0.367 0.277 7.196 7.840
30 0.367 0.277 7.198 7.842
31 0.367 0.276 7.199 7.841
32 0.366 0.276 7.201 7.843
33 0.365 0.272 7.197 7.833
34 0.365 0.272 7.199 7.836
35 0.365 0.273 7.198 7.836
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.198 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.365 0.272 7.201 7.838
42 0.365 0.272 7.198 7.835
43 0.365 0.272 7.197 7.833
44 0.366 0.272 7.201 7.839
45 0.365 0.272 7.201 7.838
46 0.366 0.273 7.198 7.837
47 0.366 0.274 7.190 7.831
48 0.366 0.273 7.199 7.838
49 0.367 0.210 7.217 7.794
50 0.375 0.214 7.203 7.792
51 0.371 0.208 7.217 7.797
52 0.376 0.218 7.202 7.796
53 0.358 0.237 7.167 7.762
54 0.375 0.214 7.208 7.797
55 0.373 0.211 7.211 7.796
56 0.376 0.215 7.201 7.793
57 0.376 0.216 7.201 7.792
58 0.376 0.215 7.202 7.793
59 0.375 0.215 7.202 7.792
60 0.379 0.223 7.204 7.806
61 0.376 0.216 7.200 7.793
62 0.381 0.220 7.217 7.818
63 0.375 0.214 7.207 7.796
64 0.376 0.216 7.201 7.793
65 0.926 0.421 0.204 1.552
66 1.169 0.718 0.372 2.259
67 1.184 0.935 0.399 2.518
68 1.186 0.644 0.361 2.191
69 0.145 0.657 0.000 0.803
70 0.148 0.639 0.000 0.787
71 0.152 0.630 0.000 0.782
72 0.151 0.635 0.000 0.786
73 0.512 0.674 0.112 1.298
--------------------------------------------------
tot 29.29 21.66 462.32 513.27
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 -0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 0.000 0.000 0.000 0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 0.000 -0.000 0.000 -0.000
70 0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5390.400
User time (sec): 4299.410
System time (sec): 1090.990
Elapsed time (sec): 5392.361
Maximum memory used (kb): 214248.
Average memory used (kb): N/A
Minor page faults: 144565
Major page faults: 7
Voluntary context switches: 3475