./neb0_image06_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 2024.09.16 07:22:32
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 0.656 0.659 0.003- 17 2.77 11 2.77 7 2.77 3 2.77 10 2.77 2 2.77 5 2.77 18 2.77
19 2.77
2 0.406 0.909 0.003- 21 2.77 15 2.77 3 2.77 4 2.77 11 2.77 8 2.77 1 2.77 19 2.77
23 2.77
3 0.406 0.659 0.003- 19 2.77 14 2.77 2 2.77 1 2.77 12 2.77 7 2.77 4 2.77 25 2.77
26 2.77
4 0.156 0.909 0.003- 23 2.77 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 26 2.77
32 2.77
5 0.906 0.409 0.003- 20 2.77 10 2.77 6 2.77 16 2.77 7 2.77 8 2.77 1 2.77 24 2.77
18 2.77
6 0.906 0.159 0.003- 24 2.77 9 2.77 5 2.77 13 2.77 8 2.77 4 2.77 7 2.77 32 2.77
29 2.77
7 0.656 0.409 0.003- 18 2.77 13 2.77 1 2.77 14 2.77 5 2.77 6 2.77 3 2.77 29 2.77
25 2.77
8 0.156 0.159 0.003- 22 2.77 16 2.77 4 2.77 6 2.77 15 2.77 2 2.77 5 2.77 23 2.77
24 2.77
9 0.906 0.909 0.003- 32 2.77 10 2.77 6 2.77 11 2.77 4 2.77 13 2.77 12 2.77 28 2.77
30 2.77
10 0.906 0.659 0.003- 28 2.77 9 2.77 5 2.77 12 2.77 1 2.77 16 2.77 11 2.77 20 2.77
17 2.77
11 0.656 0.909 0.003- 30 2.77 13 2.77 1 2.77 2 2.77 9 2.77 15 2.77 10 2.77 17 2.77
21 2.77
12 0.156 0.659 0.003- 26 2.77 16 2.77 4 2.77 3 2.77 10 2.77 9 2.77 14 2.77 27 2.77
28 2.77
13 0.656 0.159 0.003- 29 2.77 11 2.77 7 2.77 15 2.77 6 2.77 9 2.77 14 2.77 30 2.77
31 2.77
14 0.406 0.409 0.003- 25 2.77 15 2.77 3 2.77 16 2.77 7 2.77 13 2.77 12 2.77 31 2.77
27 2.77
15 0.406 0.159 0.003- 31 2.77 14 2.77 2 2.77 8 2.77 13 2.77 16 2.77 11 2.77 21 2.77
22 2.77
16 0.156 0.409 0.003- 27 2.77 12 2.77 8 2.77 14 2.77 5 2.77 15 2.77 10 2.77 22 2.77
20 2.77
17 0.739 0.742 0.081- 40 2.76 38 2.77 36 2.77 1 2.77 30 2.77 18 2.77 19 2.77 28 2.77
21 2.77 20 2.77 11 2.77 10 2.77
18 0.739 0.492 0.081- 36 2.76 41 2.76 7 2.77 17 2.77 29 2.77 25 2.77 20 2.77 19 2.77
24 2.77 1 2.77 5 2.77 44 2.78
19 0.489 0.742 0.081- 38 2.76 45 2.77 3 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77
23 2.77 2 2.77 1 2.77 41 2.77
20 0.989 0.492 0.081- 36 2.76 35 2.76 5 2.77 24 2.77 28 2.77 27 2.77 18 2.77 22 2.77
17 2.77 10 2.77 16 2.77 34 2.78
21 0.489 0.992 0.081- 39 2.77 37 2.77 2 2.77 19 2.77 31 2.77 30 2.77 23 2.77 22 2.77
17 2.77 15 2.77 11 2.77 38 2.77
22 0.239 0.242 0.081- 35 2.76 39 2.77 8 2.77 23 2.77 27 2.77 24 2.77 31 2.77 20 2.77
21 2.77 16 2.77 15 2.77 33 2.78
23 0.239 0.992 0.081- 39 2.76 46 2.77 45 2.77 4 2.77 26 2.77 22 2.77 32 2.77 21 2.77
24 2.77 19 2.77 8 2.77 2 2.77
24 0.989 0.242 0.081- 35 2.75 44 2.77 46 2.77 6 2.77 32 2.77 20 2.77 22 2.77 29 2.77
23 2.77 18 2.77 5 2.77 8 2.77
25 0.489 0.492 0.081- 41 2.76 14 2.77 31 2.77 19 2.77 18 2.77 27 2.77 26 2.77 29 2.77
3 2.77 7 2.77 42 2.77 43 2.79
26 0.239 0.742 0.081- 45 2.76 12 2.77 27 2.77 23 2.77 28 2.77 19 2.77 32 2.77 25 2.77
4 2.77 3 2.77 47 2.78 43 2.80
27 0.239 0.492 0.081- 16 2.77 22 2.77 26 2.77 25 2.77 20 2.77 28 2.77 31 2.77 12 2.77
14 2.77 34 2.78 33 2.78 43 2.79
28 0.989 0.742 0.081- 40 2.77 10 2.77 32 2.77 20 2.77 17 2.77 26 2.77 27 2.77 30 2.77
9 2.77 12 2.77 47 2.78 34 2.78
29 0.739 0.242 0.081- 48 2.76 44 2.76 13 2.77 18 2.77 30 2.77 24 2.77 31 2.77 25 2.77
32 2.77 7 2.77 6 2.77 42 2.78
30 0.739 0.992 0.081- 48 2.76 37 2.77 40 2.77 11 2.77 29 2.77 17 2.77 32 2.77 21 2.77
28 2.77 31 2.77 13 2.77 9 2.77
31 0.489 0.242 0.081- 37 2.77 42 2.77 15 2.77 21 2.77 25 2.77 22 2.77 29 2.77 27 2.77
30 2.77 14 2.77 13 2.77 33 2.77
32 0.989 0.992 0.081- 46 2.76 48 2.76 9 2.77 24 2.77 28 2.77 23 2.77 30 2.77 29 2.77
26 2.77 6 2.77 4 2.77 47 2.79
33 0.323 0.325 0.159- 42 2.76 43 2.76 37 2.77 31 2.77 34 2.77 39 2.78 22 2.78 27 2.78
35 2.78 51 2.78 50 2.81 49 2.82
34 0.073 0.576 0.160- 47 2.76 43 2.76 40 2.77 33 2.77 27 2.78 35 2.78 36 2.78 28 2.78
20 2.78 51 2.79 55 2.79 53 2.81
35 0.072 0.325 0.159- 24 2.75 22 2.76 20 2.76 36 2.77 39 2.77 44 2.77 46 2.77 34 2.78
51 2.78 33 2.78 58 2.81 57 2.82
36 0.823 0.574 0.159- 18 2.76 20 2.76 35 2.77 44 2.77 17 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.78 64 2.81 58 2.81
37 0.572 0.075 0.159- 21 2.77 30 2.77 33 2.77 40 2.77 31 2.77 48 2.77 39 2.78 42 2.78
38 2.78 52 2.80 50 2.80 56 2.81
38 0.572 0.825 0.159- 19 2.76 17 2.77 45 2.77 40 2.77 41 2.77 21 2.77 39 2.77 36 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.322 0.075 0.159- 23 2.76 21 2.77 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 0.822 0.825 0.159- 17 2.76 28 2.77 37 2.77 30 2.77 38 2.77 34 2.77 47 2.78 48 2.78
36 2.78 54 2.79 55 2.80 56 2.81
41 0.572 0.575 0.159- 25 2.76 42 2.76 18 2.76 36 2.77 38 2.77 44 2.77 19 2.77 45 2.77
43 2.78 62 2.80 64 2.81 60 2.82
42 0.572 0.326 0.159- 33 2.76 41 2.76 43 2.77 31 2.77 44 2.77 25 2.77 37 2.78 29 2.78
48 2.78 60 2.81 49 2.81 52 2.81
43 0.322 0.575 0.160- 34 2.76 47 2.76 33 2.76 42 2.77 45 2.77 41 2.78 27 2.79 25 2.79
26 2.80 62 2.80 53 2.82 49 2.83
44 0.822 0.325 0.159- 48 2.76 29 2.76 24 2.77 46 2.77 36 2.77 41 2.77 35 2.77 42 2.77
18 2.78 58 2.80 60 2.80 59 2.81
45 0.322 0.825 0.159- 26 2.76 19 2.77 47 2.77 38 2.77 23 2.77 41 2.77 46 2.77 39 2.77
43 2.77 63 2.80 61 2.80 62 2.81
46 0.072 0.075 0.159- 32 2.76 48 2.76 23 2.77 44 2.77 24 2.77 35 2.77 45 2.77 39 2.77
47 2.78 63 2.80 57 2.80 59 2.81
47 0.073 0.824 0.160- 34 2.76 43 2.76 45 2.77 40 2.78 28 2.78 46 2.78 26 2.78 48 2.78
32 2.79 54 2.80 63 2.80 53 2.82
48 0.822 0.076 0.159- 32 2.76 30 2.76 44 2.76 29 2.76 46 2.76 37 2.77 42 2.78 40 2.78
47 2.78 54 2.80 52 2.81 59 2.81
49 0.408 0.405 0.240- 52 2.76 60 2.77 50 2.77 62 2.80 51 2.80 53 2.81 42 2.81 33 2.82
43 2.83
50 0.406 0.156 0.238- 56 2.76 61 2.76 57 2.77 51 2.77 49 2.77 52 2.78 39 2.80 37 2.80
33 2.81
51 0.155 0.405 0.238- 57 2.75 58 2.76 50 2.77 35 2.78 33 2.78 34 2.79 55 2.80 53 2.80
49 2.80
52 0.656 0.157 0.238- 54 2.74 49 2.76 56 2.77 59 2.77 50 2.78 60 2.78 37 2.80 48 2.81
42 2.81
53 0.154 0.659 0.240- 68 2.64 67 2.64 54 2.78 55 2.79 63 2.79 51 2.80 49 2.81 34 2.81
62 2.82 47 2.82 43 2.82
54 0.903 0.910 0.238- 52 2.74 59 2.76 56 2.77 53 2.78 40 2.79 47 2.80 55 2.80 48 2.80
63 2.80
55 0.903 0.658 0.238- 64 2.74 56 2.76 58 2.77 36 2.78 53 2.79 34 2.79 54 2.80 51 2.80
40 2.80
56 0.655 0.908 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 0.156 0.157 0.238- 63 2.75 51 2.75 59 2.77 50 2.77 58 2.77 61 2.77 39 2.80 46 2.80
35 2.82
58 0.906 0.407 0.238- 60 2.76 51 2.76 55 2.77 59 2.77 57 2.77 64 2.77 44 2.80 35 2.81
36 2.81
59 0.906 0.157 0.239- 54 2.76 60 2.76 63 2.77 58 2.77 57 2.77 52 2.77 46 2.81 48 2.81
44 2.81
60 0.657 0.407 0.239- 65 2.21 58 2.76 59 2.76 64 2.77 62 2.77 49 2.77 52 2.78 44 2.80
42 2.81 41 2.82
61 0.406 0.907 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 0.408 0.658 0.239- 66 2.25 64 2.74 61 2.75 60 2.77 63 2.79 41 2.80 49 2.80 43 2.80
45 2.81 53 2.82
63 0.157 0.909 0.238- 57 2.75 61 2.76 59 2.77 62 2.79 53 2.79 47 2.80 45 2.80 54 2.80
46 2.80
64 0.656 0.657 0.238- 62 2.74 55 2.74 60 2.77 56 2.77 58 2.77 61 2.77 41 2.81 36 2.81
38 2.81
65 0.662 0.332 0.309- 71 1.03 60 2.21
66 0.478 0.605 0.312- 69 1.02 62 2.25
67 0.238 0.570 0.325- 70 1.00 68 1.58 53 2.64
68 0.166 0.735 0.325- 70 0.98 67 1.58 53 2.64
69 0.478 0.592 0.347- 66 1.02
70 0.150 0.659 0.317- 68 0.98 67 1.00
71 0.649 0.333 0.344- 65 1.03
72 0.396 0.424 0.329-
73 0.495 0.443 0.360-
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 : 3092.6657
direct lattice vectors reciprocal lattice vectors
11.086898000 0.000000000 0.000000000 0.090196555 -0.052074997 0.000000000
5.543448330 9.601535700 0.000000000 0.000000000 0.104150006 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
11.086898000 11.086897997 29.052414000 0.104150006 0.104150006 0.034420548
position of ions in fractional coordinates (direct lattice)
0.655562240 0.659155610 0.003415910
0.405562240 0.909155610 0.003415910
0.405562240 0.659155610 0.003415910
0.155562240 0.909155610 0.003415910
0.905562240 0.409155610 0.003415910
0.905562240 0.159155610 0.003415910
0.655562240 0.409155610 0.003415910
0.155562240 0.159155610 0.003415910
0.905562240 0.909155610 0.003415910
0.905562240 0.659155610 0.003415910
0.655562240 0.909155610 0.003415910
0.155562240 0.659155610 0.003415910
0.655562240 0.159155610 0.003415910
0.405562240 0.409155610 0.003415910
0.405562240 0.159155610 0.003415910
0.155562240 0.409155610 0.003415910
0.738895240 0.742488610 0.081313110
0.738895240 0.492488610 0.081313110
0.488895240 0.742488610 0.081313110
0.988895240 0.492488610 0.081313110
0.488895240 0.992488610 0.081313110
0.238895240 0.242488610 0.081313110
0.238895240 0.992488610 0.081313110
0.988895240 0.242488610 0.081313110
0.488895240 0.492488610 0.081313110
0.238895240 0.742488610 0.081313110
0.238895240 0.492488610 0.081313110
0.988895240 0.742488610 0.081313110
0.738895240 0.242488610 0.081313110
0.738895240 0.992488610 0.081313110
0.488895240 0.242488610 0.081313110
0.988895240 0.992488610 0.081313110
0.323248240 0.325287610 0.159495950
0.072902240 0.575529610 0.159631640
0.072299240 0.324912610 0.158648520
0.822522240 0.574402610 0.158814360
0.572472240 0.075191610 0.159053990
0.572293240 0.824762610 0.159018280
0.322164240 0.075204610 0.158946070
0.822037240 0.825180610 0.159004790
0.572429240 0.574710610 0.158950840
0.571726240 0.325889610 0.159306310
0.321788240 0.575045610 0.160068840
0.822377240 0.324672610 0.159080970
0.322349240 0.824935610 0.158957180
0.072060240 0.074974610 0.158906400
0.072924240 0.824085610 0.159634810
0.822386240 0.075540610 0.158749290
0.408283240 0.405461610 0.239618850
0.406134240 0.156289610 0.238327870
0.155453240 0.405445610 0.237666900
0.656476240 0.156514610 0.238288190
0.154210240 0.658565610 0.239783900
0.903488240 0.909687610 0.237874790
0.903232240 0.657666610 0.237789890
0.655111240 0.907625610 0.238355640
0.155975240 0.157169610 0.238291370
0.906072240 0.406861610 0.238297710
0.906258240 0.157344610 0.238502430
0.657447240 0.407084610 0.238747610
0.406061240 0.907362610 0.238362780
0.408488240 0.657938610 0.238506400
0.156582240 0.908888610 0.238195360
0.656156240 0.657176610 0.238471490
0.661658240 0.331720610 0.309448770
0.477741240 0.605314610 0.312124370
0.238318240 0.570383610 0.324538320
0.166253240 0.734948610 0.324858880
0.477928240 0.591781610 0.346942130
0.149949240 0.658570610 0.316792400
0.648552240 0.332574610 0.344425220
0.396335240 0.424205610 0.329426930
0.494699240 0.443101610 0.360210650
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)
0.030065518 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716669 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716669 0.034716669 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
11.086898000 0.000000000 0.000000000 0.090196555 -0.052074997 0.000000000
5.543448330 9.601535700 0.000000000 0.000000000 0.104150006 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
11.086898000 11.086897997 29.052414000 0.104150006 0.104150006 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)
0.65556224 0.65915561 0.00341591
0.40556224 0.90915561 0.00341591
0.40556224 0.65915561 0.00341591
0.15556224 0.90915561 0.00341591
0.90556224 0.40915561 0.00341591
0.90556224 0.15915561 0.00341591
0.65556224 0.40915561 0.00341591
0.15556224 0.15915561 0.00341591
0.90556224 0.90915561 0.00341591
0.90556224 0.65915561 0.00341591
0.65556224 0.90915561 0.00341591
0.15556224 0.65915561 0.00341591
0.65556224 0.15915561 0.00341591
0.40556224 0.40915561 0.00341591
0.40556224 0.15915561 0.00341591
0.15556224 0.40915561 0.00341591
0.73889524 0.74248861 0.08131311
0.73889524 0.49248861 0.08131311
0.48889524 0.74248861 0.08131311
0.98889524 0.49248861 0.08131311
0.48889524 0.99248861 0.08131311
0.23889524 0.24248861 0.08131311
0.23889524 0.99248861 0.08131311
0.98889524 0.24248861 0.08131311
0.48889524 0.49248861 0.08131311
0.23889524 0.74248861 0.08131311
0.23889524 0.49248861 0.08131311
0.98889524 0.74248861 0.08131311
0.73889524 0.24248861 0.08131311
0.73889524 0.99248861 0.08131311
0.48889524 0.24248861 0.08131311
0.98889524 0.99248861 0.08131311
0.32324824 0.32528761 0.15949595
0.07290224 0.57552961 0.15963164
0.07229924 0.32491261 0.15864852
0.82252224 0.57440261 0.15881436
0.57247224 0.07519161 0.15905399
0.57229324 0.82476261 0.15901828
0.32216424 0.07520461 0.15894607
0.82203724 0.82518061 0.15900479
0.57242924 0.57471061 0.15895084
0.57172624 0.32588961 0.15930631
0.32178824 0.57504561 0.16006884
0.82237724 0.32467261 0.15908097
0.32234924 0.82493561 0.15895718
0.07206024 0.07497461 0.15890640
0.07292424 0.82408561 0.15963481
0.82238624 0.07554061 0.15874929
0.40828324 0.40546161 0.23961885
0.40613424 0.15628961 0.23832787
0.15545324 0.40544561 0.23766690
0.65647624 0.15651461 0.23828819
0.15421024 0.65856561 0.23978390
0.90348824 0.90968761 0.23787479
0.90323224 0.65766661 0.23778989
0.65511124 0.90762561 0.23835564
0.15597524 0.15716961 0.23829137
0.90607224 0.40686161 0.23829771
0.90625824 0.15734461 0.23850243
0.65744724 0.40708461 0.23874761
0.40606124 0.90736261 0.23836278
0.40848824 0.65793861 0.23850640
0.15658224 0.90888861 0.23819536
0.65615624 0.65717661 0.23847149
0.66165824 0.33172061 0.30944877
0.47774124 0.60531461 0.31212437
0.23831824 0.57038361 0.32453832
0.16625324 0.73494861 0.32485888
0.47792824 0.59178161 0.34694213
0.14994924 0.65857061 0.31679240
0.64855224 0.33257461 0.34442522
0.39633524 0.42420561 0.32942693
0.49469924 0.44310161 0.36021065
position of ions in cartesian coordinates (Angst):
10.92214675 6.32890612 0.09924043
9.53628434 8.72929005 0.09924043
8.15042225 6.32890612 0.09924043
6.76455984 8.72929005 0.09924043
12.30800917 3.92852220 0.09924043
10.92214709 1.52813827 0.09924043
9.53628467 3.92852220 0.09924043
2.60697359 1.52813827 0.09924043
15.07973334 8.72929005 0.09924043
13.69387125 6.32890612 0.09924043
12.30800884 8.72929005 0.09924043
5.37869775 6.32890612 0.09924043
8.15042259 1.52813827 0.09924043
6.76456017 3.92852220 0.09924043
5.37869809 1.52813827 0.09924043
3.99283567 3.92852220 0.09924043
12.30800340 7.12903090 2.36234214
10.92214132 4.72864697 2.36234214
9.53627890 7.12903090 2.36234214
13.69386582 4.72864697 2.36234214
10.92214099 9.52941482 2.36234214
3.99283024 2.32826305 2.36234214
8.15041649 9.52941482 2.36234214
12.30800374 2.32826305 2.36234214
8.15041682 4.72864697 2.36234214
6.76455440 7.12903090 2.36234214
5.37869232 4.72864697 2.36234214
15.07972790 7.12903090 2.36234214
9.53627924 2.32826305 2.36234214
13.69386549 9.52941482 2.36234214
6.76455474 2.32826305 2.36234214
16.46558999 9.52941482 2.36234214
5.38703532 3.12326060 4.63374237
3.99867835 5.52596810 4.63768449
2.60271056 3.11966002 4.60912248
12.30339137 5.51514717 4.61394054
6.76376214 0.72195493 4.62090237
10.91698569 7.91898764 4.61986490
3.98869494 0.72207975 4.61776703
13.68818911 7.92300109 4.61947299
9.53234317 5.51810444 4.61790561
8.14522272 3.12904072 4.62823287
6.75536902 5.52132095 4.65038621
10.91741842 3.11735566 4.62168620
8.14684107 7.92064871 4.61808980
1.21454241 0.71987139 4.61661452
5.37677961 7.91248740 4.63777659
9.53646783 0.72530586 4.61205010
6.77425012 3.89305412 6.96150603
5.36915227 1.50062027 6.92399995
3.97106101 3.89290050 6.90479717
8.14591577 1.50278062 6.92284715
5.36043763 6.32324122 6.96630113
15.05968822 8.73439806 6.91083688
13.65978459 6.31460943 6.90837033
12.29452717 8.71459970 6.92480673
2.60054319 1.50906962 6.92293953
12.30094682 3.90649627 6.92312373
10.91982438 1.51074989 6.92907134
9.54570299 3.90863742 6.93619441
9.53187729 8.71207449 6.92501417
8.17611614 6.31722105 6.92918667
6.77438837 8.72672644 6.92015021
10.91776189 6.30990468 6.92817245
9.17461348 3.18502728 8.99023378
8.65219866 5.81194984 9.06796642
5.80410209 5.47655859 9.42862163
5.91738236 7.05663532 9.43793467
8.57925243 5.68201226 10.07950639
5.31322408 6.32328922 9.20358396
9.03404270 3.19322699 10.00638408
6.74569026 4.07302531 9.57064755
7.94099089 4.25445593 10.46498893
--------------------------------------------------------------------------------------------------------
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 4467 (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) : 0.4243099E+04 (-0.2540631E+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 262,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14210.701805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.007820 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64460801
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410758.07884824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.44214920
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00333469
eigenvalues EBANDS = 2479.00169954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4243.09908811 eV
energy without entropy = 4243.10242280 energy(sigma->0) = 4243.10019967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4347523E+04 (-0.3945876E+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 262,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14210.701805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.007820 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64460801
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410758.07884824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.44214920
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00201507
eigenvalues EBANDS = -1868.52277601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.42406781 eV
energy without entropy = -104.42205274 energy(sigma->0) = -104.42339612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3221342E+03 (-0.3016994E+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 262,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14210.701805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.007820 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64460801
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410758.07884824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.44214920
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01383562
eigenvalues EBANDS = -2190.67283522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.55827634 eV
energy without entropy = -426.57211196 energy(sigma->0) = -426.56288821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.8437147E+01 (-0.8333120E+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 262,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14210.701805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.007820 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64460801
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410758.07884824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.44214920
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01697776
eigenvalues EBANDS = -2199.11312387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99542284 eV
energy without entropy = -435.01240061 energy(sigma->0) = -435.00108210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2937137E+00 (-0.2925919E+00)
number of electron 674.0000011 magnetization 69.8005921
augmentation part 188.6761175 magnetization 54.5014447
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14210.701805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.007820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10025E+02 rms(broyden)= 0.10025E+02
rms(prec ) = 0.10091E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64460801
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410758.07884824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.44214920
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01712099
eigenvalues EBANDS = -2199.40698077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.28913651 eV
energy without entropy = -435.30625750 energy(sigma->0) = -435.29484351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9723
total energy-change (2. order) : 0.5347444E+02 (-0.1108088E+02)
number of electron 674.0000011 magnetization 66.4752873
augmentation part 198.5638748 magnetization 48.9371455
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.177549 electrons x Angstroem
Tr[quadrupol] -14202.672490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000922 eV
added-field ion interaction 8.214000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68200E+01 rms(broyden)= 0.68198E+01
rms(prec ) = 0.70899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0390
1.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.86550642
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410039.03231196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.19483136
PAW double counting = 52155.55700218 -50447.22157737
entropy T*S EENTRO = 0.00555555
eigenvalues EBANDS = -2788.42459164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81469487 eV
energy without entropy = -381.82025043 energy(sigma->0) = -381.81654672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.2411701E+03 (-0.2555981E+02)
number of electron 674.0000010 magnetization 64.5593330
augmentation part 187.8969618 magnetization 49.2698556
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -4.375948 electrons x Angstroem
Tr[quadrupol] -14214.961937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.560206 eV
added-field ion interaction -163.277685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12833E+02 rms(broyden)= 0.12832E+02
rms(prec ) = 0.15872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
1.2420 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.81453733
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410764.71786922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.81157103
PAW double counting = 57153.51684931 -55489.49955726
entropy T*S EENTRO = -0.01608976
eigenvalues EBANDS = -2076.13510916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -622.98477714 eV
energy without entropy = -622.96868738 energy(sigma->0) = -622.97941389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) : 0.1222755E+03 (-0.9492728E+01)
number of electron 674.0000012 magnetization 62.3408656
augmentation part 197.9211432 magnetization 50.5513515
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.875238 electrons x Angstroem
Tr[quadrupol] -14219.824575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.241853 eV
added-field ion interaction 107.282379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87301E+01 rms(broyden)= 0.87297E+01
rms(prec ) = 0.10326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7131
1.5694 0.3948 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1460.69295446
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410468.84816145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37167294
PAW double counting = 59576.49903705 -57939.59699729
entropy T*S EENTRO = -0.00543331
eigenvalues EBANDS = -2495.06324660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.70928360 eV
energy without entropy = -500.70385030 energy(sigma->0) = -500.70747250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.9505764E+02 (-0.6238622E+01)
number of electron 674.0000011 magnetization 60.4636384
augmentation part 201.6962786 magnetization 48.3366961
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.241201 electrons x Angstroem
Tr[quadrupol] -14200.338667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001702 eV
added-field ion interaction -5.401558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50416E+01 rms(broyden)= 0.50414E+01
rms(prec ) = 0.64517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
1.7695 0.5479 0.3495 0.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.24916820
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -409943.66664155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.21063457
PAW double counting = 61566.48525134 -59950.39640731
entropy T*S EENTRO = 0.00500433
eigenvalues EBANDS = -2794.77954668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.65164650 eV
energy without entropy = -405.65665083 energy(sigma->0) = -405.65331461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10099
total energy-change (2. order) : 0.2118604E+02 (-0.2173179E+01)
number of electron 674.0000011 magnetization 58.6237591
augmentation part 201.4772476 magnetization 41.1827806
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.736041 electrons x Angstroem
Tr[quadrupol] -14212.020326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015849 eV
added-field ion interaction 31.855707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36265E+01 rms(broyden)= 0.36263E+01
rms(prec ) = 0.45210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7252
2.0508 0.7297 0.3568 0.3568 0.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.49228654
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410231.72929354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.63683368
PAW double counting = 61653.52796630 -60032.34289045
entropy T*S EENTRO = 0.00293842
eigenvalues EBANDS = -2528.29433734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.46560580 eV
energy without entropy = -384.46854422 energy(sigma->0) = -384.46658527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10005
total energy-change (2. order) :-0.6642671E+00 (-0.1342253E+01)
number of electron 674.0000011 magnetization 57.1303585
augmentation part 201.1402808 magnetization 40.8292832
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.540860 electrons x Angstroem
Tr[quadrupol] -14208.060653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008558 eV
added-field ion interaction -13.725955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29612E+01 rms(broyden)= 0.29609E+01
rms(prec ) = 0.37846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6792
2.0505 0.6588 0.6588 0.1299 0.2887 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.91791556
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410204.77357745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.25628778
PAW double counting = 62234.04218245 -60616.57041257
entropy T*S EENTRO = -0.00219148
eigenvalues EBANDS = -2505.24096777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.12987290 eV
energy without entropy = -385.12768142 energy(sigma->0) = -385.12914240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9962
total energy-change (2. order) : 0.4335620E+01 (-0.5219921E+00)
number of electron 674.0000011 magnetization 56.0109883
augmentation part 200.5771943 magnetization 40.2129568
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.380923 electrons x Angstroem
Tr[quadrupol] -14213.365530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004245 eV
added-field ion interaction 10.803606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18868E+01 rms(broyden)= 0.18866E+01
rms(prec ) = 0.22687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
1.9327 0.8380 0.8380 0.3669 0.3669 0.2282 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.45178985
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410340.67843268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.37836444
PAW double counting = 62282.31420639 -60663.04590301
entropy T*S EENTRO = -0.00071158
eigenvalues EBANDS = -2390.45445717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.79425317 eV
energy without entropy = -380.79354159 energy(sigma->0) = -380.79401597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.1435657E+01 (-0.1368296E+00)
number of electron 674.0000011 magnetization 54.8715136
augmentation part 200.6660040 magnetization 38.7846354
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.193830 electrons x Angstroem
Tr[quadrupol] -14212.061750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001099 eV
added-field ion interaction 3.184077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12654E+01 rms(broyden)= 0.12653E+01
rms(prec ) = 0.13812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
1.9788 0.8563 0.8563 0.4851 0.3356 0.3356 0.1293 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83540629
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410310.93731383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.61062326
PAW double counting = 62120.42398494 -60499.58637487
entropy T*S EENTRO = -0.00865251
eigenvalues EBANDS = -2412.93715991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.35859604 eV
energy without entropy = -379.34994353 energy(sigma->0) = -379.35571187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) :-0.1928720E+01 (-0.6323810E-01)
number of electron 674.0000011 magnetization 52.3027655
augmentation part 200.7705308 magnetization 36.6481779
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.155649 electrons x Angstroem
Tr[quadrupol] -14211.388468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000709 eV
added-field ion interaction 3.021274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10300E+01 rms(broyden)= 0.10300E+01
rms(prec ) = 0.10586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
2.1010 1.0855 1.0855 0.7017 0.3613 0.3613 0.1293 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.67299389
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410291.67929321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.69172818
PAW double counting = 62158.38276882 -60538.11053941
entropy T*S EENTRO = -0.00760983
eigenvalues EBANDS = -2431.47825533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.28731632 eV
energy without entropy = -381.27970648 energy(sigma->0) = -381.28477971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10399
total energy-change (2. order) :-0.3909632E+01 (-0.5877159E-01)
number of electron 674.0000011 magnetization 49.1100837
augmentation part 200.9328224 magnetization 33.8838275
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.113616 electrons x Angstroem
Tr[quadrupol] -14210.885724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction 5.934234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11431E+01 rms(broyden)= 0.11430E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
2.1402 1.2097 1.2097 0.7535 0.3938 0.3938 0.4077 0.1293 0.2616 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.58628512
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410283.37406507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.98391517
PAW double counting = 62321.41942483 -60702.95807383
entropy T*S EENTRO = -0.00408651
eigenvalues EBANDS = -2442.09123903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.19694873 eV
energy without entropy = -385.19286223 energy(sigma->0) = -385.19558656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11108
total energy-change (2. order) :-0.3274813E+01 (-0.9422553E-01)
number of electron 674.0000011 magnetization 46.0216469
augmentation part 200.7363515 magnetization 31.1863002
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.179784 electrons x Angstroem
Tr[quadrupol] -14211.885044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000946 eV
added-field ion interaction 6.171801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97229E+00 rms(broyden)= 0.97227E+00
rms(prec ) = 0.10929E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7180
2.0578 1.4594 0.9708 0.9708 0.7305 0.4480 0.3452 0.3452 0.1293 0.2203
0.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.82328367
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410323.19596342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21149307
PAW double counting = 62357.16145954 -60738.57714065
entropy T*S EENTRO = -0.00086973
eigenvalues EBANDS = -2404.13491502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.47176194 eV
energy without entropy = -388.47089221 energy(sigma->0) = -388.47147203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.4424005E+01 (-0.1309836E+00)
number of electron 674.0000011 magnetization 43.2777954
augmentation part 200.3927373 magnetization 29.3057616
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.218746 electrons x Angstroem
Tr[quadrupol] -14213.430976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001400 eV
added-field ion interaction 5.551351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68591E+00 rms(broyden)= 0.68588E+00
rms(prec ) = 0.70697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
2.0297 2.0297 0.9501 0.9501 0.6955 0.6955 0.3601 0.3601 0.1293 0.2880
0.2322 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.20237982
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410378.44605004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.43718011
PAW double counting = 62258.47686605 -60638.42297798
entropy T*S EENTRO = -0.00986327
eigenvalues EBANDS = -2351.37419262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89576735 eV
energy without entropy = -392.88590408 energy(sigma->0) = -392.89247959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11352
total energy-change (2. order) :-0.4017821E+01 (-0.9227167E-01)
number of electron 674.0000011 magnetization 40.3950774
augmentation part 200.2484488 magnetization 27.0933330
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.122646 electrons x Angstroem
Tr[quadrupol] -14214.358077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000440 eV
added-field ion interaction 2.380661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66686E+00 rms(broyden)= 0.66684E+00
rms(prec ) = 0.70959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7727
2.3016 2.3016 0.9273 0.9273 0.8224 0.8224 0.3608 0.3608 0.3843 0.1293
0.2684 0.2296 0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.03264935
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410409.06994229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.72942742
PAW double counting = 62164.11679337 -60543.30353592
entropy T*S EENTRO = -0.00932267
eigenvalues EBANDS = -2319.65054864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.91358879 eV
energy without entropy = -396.90426612 energy(sigma->0) = -396.91048123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11688
total energy-change (2. order) :-0.3267526E+01 (-0.1002001E+00)
number of electron 674.0000011 magnetization 35.5968709
augmentation part 200.1761348 magnetization 23.2136065
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.019066 electrons x Angstroem
Tr[quadrupol] -14215.253318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.825187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67382E+00 rms(broyden)= 0.67381E+00
rms(prec ) = 0.76182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
2.8029 2.8029 1.0916 1.0916 0.7839 0.7839 0.5812 0.3574 0.3574 0.1293
0.3192 0.2446 0.2274 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82723092
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410432.23332078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.68235584
PAW double counting = 62060.54006183 -60439.07140842
entropy T*S EENTRO = -0.01020009
eigenvalues EBANDS = -2295.15672481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.18111493 eV
energy without entropy = -400.17091484 energy(sigma->0) = -400.17771490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12830
total energy-change (2. order) :-0.4881548E+01 (-0.2305838E+00)
number of electron 674.0000011 magnetization 31.4619635
augmentation part 200.0515252 magnetization 21.0061184
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.190357 electrons x Angstroem
Tr[quadrupol] -14217.079706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001060 eV
added-field ion interaction -8.238591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64388E+00 rms(broyden)= 0.64386E+00
rms(prec ) = 0.69863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8457
3.2180 2.8796 1.1666 1.1666 0.7646 0.7646 0.6074 0.3603 0.3603 0.3607
0.1293 0.2678 0.2206 0.2142 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.41277728
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410471.81842844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.41120411
PAW double counting = 61883.84794314 -60261.21633388
entropy T*S EENTRO = -0.01383019
eigenvalues EBANDS = -2250.92688581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.06266322 eV
energy without entropy = -405.04883302 energy(sigma->0) = -405.05805315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12342
total energy-change (2. order) :-0.3312706E+01 (-0.1358151E+00)
number of electron 674.0000011 magnetization 27.7573579
augmentation part 199.9400491 magnetization 18.7566491
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.285005 electrons x Angstroem
Tr[quadrupol] -14218.918007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002376 eV
added-field ion interaction -10.634259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49845E+00 rms(broyden)= 0.49843E+00
rms(prec ) = 0.51013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8512
3.8060 2.6036 1.2537 1.2537 0.7739 0.7739 0.5450 0.5450 0.3580 0.3580
0.1293 0.2996 0.2659 0.2418 0.2065 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.01579351
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410504.19534831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.94838622
PAW double counting = 61779.39707101 -60156.21423518
entropy T*S EENTRO = -0.01408025
eigenvalues EBANDS = -2217.55384718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.37536960 eV
energy without entropy = -408.36128936 energy(sigma->0) = -408.37067619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11795
total energy-change (2. order) :-0.2859494E+01 (-0.8584383E-01)
number of electron 674.0000011 magnetization 25.2671023
augmentation part 199.8517822 magnetization 18.0525966
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.342027 electrons x Angstroem
Tr[quadrupol] -14220.151205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003422 eV
added-field ion interaction -12.761883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52910E+00 rms(broyden)= 0.52909E+00
rms(prec ) = 0.57245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
3.8447 2.6229 1.2873 1.2873 0.7633 0.7633 0.5213 0.5213 0.3392 0.3392
0.3383 0.3383 0.1293 0.2518 0.2137 0.2114 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.88712278
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410521.10172662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.59771250
PAW double counting = 61775.45197732 -60152.75945570
entropy T*S EENTRO = -0.02896974
eigenvalues EBANDS = -2198.52241428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23486315 eV
energy without entropy = -411.20589341 energy(sigma->0) = -411.22520657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11147
total energy-change (2. order) :-0.1262950E+01 (-0.3238385E-01)
number of electron 674.0000011 magnetization 26.2987388
augmentation part 199.8292770 magnetization 20.4875416
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.410503 electrons x Angstroem
Tr[quadrupol] -14220.641665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004930 eV
added-field ion interaction -15.316889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54798E+00 rms(broyden)= 0.54797E+00
rms(prec ) = 0.57733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8522
4.1184 2.3413 0.9868 1.2455 1.2455 0.8575 0.8575 0.6194 0.6194 0.4150
0.3560 0.3560 0.1293 0.3124 0.2523 0.2280 0.2089 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.33060917
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410524.27614920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48913784
PAW double counting = 61760.37589567 -60138.00469519
entropy T*S EENTRO = -0.02817632
eigenvalues EBANDS = -2192.62532614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49781358 eV
energy without entropy = -412.46963725 energy(sigma->0) = -412.48842147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) : 0.2523859E+00 (-0.4635332E-02)
number of electron 674.0000011 magnetization 27.9626767
augmentation part 199.8457437 magnetization 21.5430724
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.377822 electrons x Angstroem
Tr[quadrupol] -14220.472173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004176 eV
added-field ion interaction -12.970205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54380E+00 rms(broyden)= 0.54380E+00
rms(prec ) = 0.57705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9041
4.4498 2.0182 2.1953 1.2987 1.2987 0.9053 0.9053 0.6553 0.6553 0.4938
0.3567 0.3567 0.1293 0.3175 0.2672 0.2411 0.2332 0.2086 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.67804698
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410522.77065570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68864316
PAW double counting = 61792.17256493 -60169.94976633
entropy T*S EENTRO = -0.03073133
eigenvalues EBANDS = -2196.27441993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.24542764 eV
energy without entropy = -412.21469632 energy(sigma->0) = -412.23518387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10786
total energy-change (2. order) : 0.4260599E+00 (-0.7874554E-02)
number of electron 674.0000011 magnetization 31.3619591
augmentation part 199.8859135 magnetization 23.9726969
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.349827 electrons x Angstroem
Tr[quadrupol] -14220.141696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003580 eV
added-field ion interaction -12.009192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55086E+00 rms(broyden)= 0.55085E+00
rms(prec ) = 0.57965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9866
4.7715 3.5820 2.1778 1.4280 1.4280 0.9325 0.9325 0.6484 0.6484 0.6119
0.3577 0.3577 0.1293 0.3459 0.3104 0.2511 0.2304 0.2087 0.1942 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.63965564
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410518.08369162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09194541
PAW double counting = 61845.84453323 -60224.01007908
entropy T*S EENTRO = -0.02886971
eigenvalues EBANDS = -2201.51375217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81936771 eV
energy without entropy = -411.79049800 energy(sigma->0) = -411.80974448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11532
total energy-change (2. order) : 0.3585812E+00 (-0.1454911E-01)
number of electron 674.0000011 magnetization 35.2407607
augmentation part 199.9218699 magnetization 26.0910975
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.338653 electrons x Angstroem
Tr[quadrupol] -14219.536770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003355 eV
added-field ion interaction -11.625585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52738E+00 rms(broyden)= 0.52737E+00
rms(prec ) = 0.54323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
5.0101 4.7297 2.2028 1.4858 1.4858 0.9428 0.9428 0.6457 0.6457 0.5774
0.3592 0.3592 0.1293 0.3559 0.3286 0.2659 0.2499 0.2265 0.2089 0.1910
0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.02348815
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410508.55075567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.60590146
PAW double counting = 61879.10349331 -60257.42069139
entropy T*S EENTRO = -0.01290838
eigenvalues EBANDS = -2211.45020454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46078647 eV
energy without entropy = -411.44787809 energy(sigma->0) = -411.45648368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11106
total energy-change (2. order) : 0.2430167E+00 (-0.1210461E-01)
number of electron 674.0000011 magnetization 27.0882510
augmentation part 199.9132371 magnetization 16.8870145
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.314441 electrons x Angstroem
Tr[quadrupol] -14218.973535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002893 eV
added-field ion interaction -11.732600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63677E+00 rms(broyden)= 0.63677E+00
rms(prec ) = 0.64771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
6.2285 2.1702 1.5093 1.5093 1.4711 1.4711 0.9354 0.9354 0.7680 0.6135
0.6135 0.3581 0.3581 0.3923 0.1293 0.3222 0.2805 0.2499 0.2293 0.2088
0.1920 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.91693544
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410501.98773555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.13061203
PAW double counting = 61902.47105094 -60280.72806334
entropy T*S EENTRO = -0.00453307
eigenvalues EBANDS = -2218.25692677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21776973 eV
energy without entropy = -411.21323665 energy(sigma->0) = -411.21625870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12726
total energy-change (2. order) :-0.1643581E+01 (-0.4727781E-01)
number of electron 674.0000011 magnetization 18.9845415
augmentation part 199.9193403 magnetization 11.5026864
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.428018 electrons x Angstroem
Tr[quadrupol] -14220.117260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005360 eV
added-field ion interaction -15.970421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52514E+00 rms(broyden)= 0.52513E+00
rms(prec ) = 0.53749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
9.5361 2.0186 2.0186 2.0528 1.5364 1.5364 0.9436 0.9436 0.6749 0.6749
0.6172 0.6172 0.3575 0.3575 0.3647 0.1293 0.3133 0.2664 0.2488 0.2298
0.2088 0.1919 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.67664809
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410511.37959185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30985361
PAW double counting = 61795.84650166 -60173.90676458
entropy T*S EENTRO = -0.02410361
eigenvalues EBANDS = -2204.62478462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86135069 eV
energy without entropy = -412.83724708 energy(sigma->0) = -412.85331616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13874
total energy-change (2. order) :-0.1124780E+01 (-0.7733989E-01)
number of electron 674.0000011 magnetization 13.0225154
augmentation part 199.8655449 magnetization 9.2324091
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.490940 electrons x Angstroem
Tr[quadrupol] -14221.386479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007051 eV
added-field ion interaction -13.923865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66496E+00 rms(broyden)= 0.66494E+00
rms(prec ) = 0.69251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
12.0105 2.2256 2.2256 2.0163 1.5426 1.5426 0.9432 0.9432 0.7175 0.7175
0.6318 0.6318 0.3573 0.3573 0.3786 0.1293 0.3108 0.2799 0.2486 0.2328
0.2089 0.2229 0.1917 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.72151221
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410516.69986306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35833568
PAW double counting = 61716.29536057 -60094.35301742
entropy T*S EENTRO = -0.00932616
eigenvalues EBANDS = -2201.54002289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98613049 eV
energy without entropy = -413.97680433 energy(sigma->0) = -413.98302177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12503
total energy-change (2. order) :-0.8348966E+00 (-0.2268335E-01)
number of electron 674.0000011 magnetization 7.8699203
augmentation part 199.8555839 magnetization 5.7766861
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.517294 electrons x Angstroem
Tr[quadrupol] -14221.776052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007828 eV
added-field ion interaction -13.127898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54474E+00 rms(broyden)= 0.54473E+00
rms(prec ) = 0.58113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
14.6006 2.2939 2.2939 1.9757 1.5201 1.5201 0.9339 0.9339 0.7714 0.7714
0.6158 0.6158 0.4140 0.3577 0.3577 0.3270 0.3270 0.1293 0.2589 0.2509
0.2287 0.2089 0.1782 0.1911 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.51670168
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410507.73289466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43681529
PAW double counting = 61678.95729926 -60057.10980804
entropy T*S EENTRO = 0.01048502
eigenvalues EBANDS = -2211.14051624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82102709 eV
energy without entropy = -414.83151212 energy(sigma->0) = -414.82452210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11608
total energy-change (2. order) :-0.5600761E+00 (-0.1424962E-01)
number of electron 674.0000011 magnetization 7.1860895
augmentation part 199.8865454 magnetization 5.8956769
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.534863 electrons x Angstroem
Tr[quadrupol] -14221.931274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008369 eV
added-field ion interaction -13.573772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36625E+00 rms(broyden)= 0.36625E+00
rms(prec ) = 0.41293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
14.9922 2.3010 2.3010 1.9185 1.5311 1.5311 0.9236 0.9236 0.7516 0.7516
0.6228 0.6228 0.3750 0.3750 0.3563 0.3563 0.3722 0.1293 0.3087 0.2706
0.2491 0.2300 0.2087 0.1920 0.1771 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.07028752
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410494.56675903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73399211
PAW double counting = 61655.19630627 -60033.52568867
entropy T*S EENTRO = 0.01383735
eigenvalues EBANDS = -2223.54396932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38110319 eV
energy without entropy = -415.39494053 energy(sigma->0) = -415.38571564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) :-0.1807230E+00 (-0.1841781E-02)
number of electron 674.0000011 magnetization 8.0442365
augmentation part 199.9133716 magnetization 6.8844827
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.543114 electrons x Angstroem
Tr[quadrupol] -14221.757711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008629 eV
added-field ion interaction -13.783157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32141E+00 rms(broyden)= 0.32141E+00
rms(prec ) = 0.35838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
15.5314 2.5002 2.5002 1.9033 1.9033 1.3891 0.9139 0.9139 0.9008 0.9008
0.6857 0.6857 0.6362 0.6362 0.3576 0.3576 0.3826 0.1293 0.3154 0.3154
0.2612 0.2493 0.2295 0.2088 0.1919 0.1794 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.86064217
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410485.43816851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48037863
PAW double counting = 61662.54741147 -60041.04764525
entropy T*S EENTRO = 0.01174082
eigenvalues EBANDS = -2232.21707606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56182614 eV
energy without entropy = -415.57356697 energy(sigma->0) = -415.56573975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11454
total energy-change (2. order) :-0.4226172E+00 (-0.4776265E-02)
number of electron 674.0000011 magnetization 6.7252798
augmentation part 199.9801831 magnetization 5.5491428
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.496285 electrons x Angstroem
Tr[quadrupol] -14220.725192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007206 eV
added-field ion interaction -12.594738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32745E+00 rms(broyden)= 0.32745E+00
rms(prec ) = 0.35894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
17.3502 2.4832 2.4832 2.1807 2.1807 1.2909 1.0728 1.0728 0.8975 0.8975
0.6677 0.6677 0.6216 0.6216 0.4270 0.3579 0.3579 0.3581 0.1293 0.3146
0.2773 0.2569 0.2483 0.2296 0.2088 0.1919 0.1794 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.05048507
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410451.00998246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87510409
PAW double counting = 61727.12593427 -60106.28167253
entropy T*S EENTRO = 0.01222885
eigenvalues EBANDS = -2266.99743122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98444335 eV
energy without entropy = -415.99667220 energy(sigma->0) = -415.98851963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.3301467E+00 (-0.4255542E-02)
number of electron 674.0000011 magnetization 5.0776740
augmentation part 200.0418555 magnetization 4.0665646
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.434760 electrons x Angstroem
Tr[quadrupol] -14219.651878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005530 eV
added-field ion interaction -11.033344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26711E+00 rms(broyden)= 0.26710E+00
rms(prec ) = 0.29656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3798
18.6278 2.3899 2.3899 2.2882 2.2882 1.2987 1.1415 1.1415 0.9064 0.9064
0.7078 0.7078 0.5564 0.5564 0.5592 0.3578 0.3578 0.3846 0.1293 0.3150
0.3114 0.2612 0.2497 0.2296 0.2088 0.1918 0.1997 0.1794 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.61355456
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410411.82746419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29298680
PAW double counting = 61768.63438204 -60148.33724859
entropy T*S EENTRO = 0.00953984
eigenvalues EBANDS = -2306.94123116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31459010 eV
energy without entropy = -416.32412994 energy(sigma->0) = -416.31777005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.1688608E+00 (-0.2357724E-02)
number of electron 674.0000011 magnetization 3.4765569
augmentation part 200.0763465 magnetization 2.7511817
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.400304 electrons x Angstroem
Tr[quadrupol] -14219.087371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004688 eV
added-field ion interaction -8.964580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19036E+00 rms(broyden)= 0.19036E+00
rms(prec ) = 0.21417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
19.7661 2.2860 2.2860 2.3261 2.3261 1.3038 1.3038 1.3355 0.9293 0.9293
0.7462 0.7462 0.6165 0.5711 0.5711 0.4624 0.3577 0.3577 0.3560 0.1293
0.3146 0.2907 0.2592 0.2492 0.2295 0.2088 0.1919 0.1795 0.1762 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.68316042
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410388.23151701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96514237
PAW double counting = 61772.26894140 -60152.14622772
entropy T*S EENTRO = 0.00678277
eigenvalues EBANDS = -2332.27062368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48345086 eV
energy without entropy = -416.49023363 energy(sigma->0) = -416.48571178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10835
total energy-change (2. order) :-0.1884349E+00 (-0.2130427E-02)
number of electron 674.0000011 magnetization 2.8942348
augmentation part 200.1213162 magnetization 2.4602605
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.351481 electrons x Angstroem
Tr[quadrupol] -14218.296819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003614 eV
added-field ion interaction -6.822518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14846E+00 rms(broyden)= 0.14845E+00
rms(prec ) = 0.17223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
20.2120 2.2131 2.2131 2.3441 2.3441 1.4524 1.4524 1.3827 0.9437 0.9437
0.7511 0.7511 0.6549 0.5840 0.5840 0.5266 0.3577 0.3577 0.3726 0.1293
0.3204 0.3185 0.2797 0.2584 0.2492 0.2296 0.2088 0.1919 0.1794 0.1734
0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.82629600
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410359.23785570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62583346
PAW double counting = 61771.43600297 -60151.41277898
entropy T*S EENTRO = 0.00307523
eigenvalues EBANDS = -2363.15334932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67188576 eV
energy without entropy = -416.67496099 energy(sigma->0) = -416.67291084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10665
total energy-change (2. order) :-0.9407402E-01 (-0.1226752E-02)
number of electron 674.0000011 magnetization 2.7443566
augmentation part 200.1516271 magnetization 2.4403698
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.301847 electrons x Angstroem
Tr[quadrupol] -14217.458805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002665 eV
added-field ion interaction -4.958487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13080E+00 rms(broyden)= 0.13080E+00
rms(prec ) = 0.15683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
20.5056 2.5289 2.5289 2.1012 2.1012 1.5574 1.4899 1.4899 0.9712 0.9712
0.7891 0.7891 0.6354 0.6354 0.6466 0.6466 0.4698 0.3578 0.3578 0.3628
0.1293 0.3192 0.3081 0.2668 0.2539 0.2495 0.2295 0.2088 0.1919 0.1794
0.1733 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.69127615
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410333.29731347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43809099
PAW double counting = 61779.77080893 -60159.78518365
entropy T*S EENTRO = 0.00256335
eigenvalues EBANDS = -2390.82709265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76595978 eV
energy without entropy = -416.76852312 energy(sigma->0) = -416.76681423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11388
total energy-change (2. order) :-0.3707373E-01 (-0.1514245E-02)
number of electron 674.0000011 magnetization 2.2580870
augmentation part 200.1675762 magnetization 1.9755882
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.229763 electrons x Angstroem
Tr[quadrupol] -14215.982938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001544 eV
added-field ion interaction -9.944071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11593E+00 rms(broyden)= 0.11593E+00
rms(prec ) = 0.13680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
20.9104 2.8363 2.8363 2.0719 2.0719 2.0092 1.2508 1.2508 0.9997 0.9997
0.8468 0.8468 0.7457 0.7457 0.6097 0.6097 0.5123 0.3577 0.3577 0.3757
0.3545 0.1293 0.3148 0.2877 0.2617 0.2296 0.2088 0.2498 0.2425 0.1919
0.1794 0.1732 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.70681327
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410302.27632112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32686342
PAW double counting = 61796.63560934 -60176.62645799
entropy T*S EENTRO = 0.00191480
eigenvalues EBANDS = -2416.81234582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80303351 eV
energy without entropy = -416.80494831 energy(sigma->0) = -416.80367178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.4830196E-01 (-0.1183738E-02)
number of electron 674.0000011 magnetization 1.6134885
augmentation part 200.1804791 magnetization 1.4047528
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.177058 electrons x Angstroem
Tr[quadrupol] -14214.814083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000917 eV
added-field ion interaction -8.719600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92401E-01 rms(broyden)= 0.92397E-01
rms(prec ) = 0.98724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
21.2469 2.9334 2.9334 2.2614 2.0774 2.0774 1.1746 1.1746 1.0288 1.0288
0.8735 0.8735 0.7960 0.7960 0.5812 0.5812 0.5163 0.4601 0.3577 0.3577
0.3661 0.1293 0.3133 0.3015 0.2684 0.2544 0.2487 0.2296 0.2088 0.1919
0.2032 0.1795 0.1733 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.93191162
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410271.45623654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.20091644
PAW double counting = 61802.27208750 -60182.16327129
entropy T*S EENTRO = 0.00274443
eigenvalues EBANDS = -2448.88037823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85133548 eV
energy without entropy = -416.85407991 energy(sigma->0) = -416.85225029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10948
total energy-change (2. order) :-0.1786295E+00 (-0.7812883E-03)
number of electron 674.0000011 magnetization 1.0034159
augmentation part 200.1920208 magnetization 0.8985741
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.147239 electrons x Angstroem
Tr[quadrupol] -14214.041445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000634 eV
added-field ion interaction -7.690369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65431E-01 rms(broyden)= 0.65429E-01
rms(prec ) = 0.67378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
21.7266 3.1441 2.6928 2.6928 2.0944 2.0944 1.2838 1.2453 1.0658 1.0658
0.8955 0.8955 0.7740 0.7740 0.5766 0.5766 0.6041 0.5591 0.3577 0.3577
0.3698 0.3575 0.1293 0.3161 0.3002 0.2626 0.2295 0.2493 0.2493 0.2088
0.1919 0.1795 0.1738 0.1696 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.96142559
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410249.84325797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96251624
PAW double counting = 61798.26355853 -60178.04696135
entropy T*S EENTRO = 0.00186975
eigenvalues EBANDS = -2471.57000639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02996502 eV
energy without entropy = -417.03183477 energy(sigma->0) = -417.03058827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11031
total energy-change (2. order) :-0.1901909E+00 (-0.6373728E-03)
number of electron 674.0000011 magnetization 0.7046782
augmentation part 200.2005814 magnetization 0.7070638
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.133247 electrons x Angstroem
Tr[quadrupol] -14213.580054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000519 eV
added-field ion interaction -6.959551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53151E-01 rms(broyden)= 0.53150E-01
rms(prec ) = 0.54988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
22.1412 4.2375 2.4516 2.4516 2.1081 2.1081 1.8203 1.0920 1.0920 1.0708
0.8912 0.8912 0.8003 0.8003 0.5979 0.5979 0.6230 0.6230 0.4399 0.3577
0.3577 0.3779 0.1293 0.3352 0.3117 0.2904 0.2296 0.2594 0.2508 0.2464
0.2088 0.1919 0.1794 0.1732 0.1696 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.69235772
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410235.52121555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72039052
PAW double counting = 61793.23398917 -60172.95902846
entropy T*S EENTRO = 0.00231496
eigenvalues EBANDS = -2486.62985487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22015592 eV
energy without entropy = -417.22247089 energy(sigma->0) = -417.22092758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.1339897E+00 (-0.7177816E-03)
number of electron 674.0000011 magnetization 0.6670326
augmentation part 200.2046210 magnetization 0.6980308
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.125838 electrons x Angstroem
Tr[quadrupol] -14213.051720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000463 eV
added-field ion interaction -6.197137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51180E-01 rms(broyden)= 0.51179E-01
rms(prec ) = 0.52653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
22.2683 5.1422 2.4645 2.4645 2.2414 2.1089 2.1089 1.0523 1.0523 1.0780
1.0780 0.8971 0.8971 0.7675 0.7675 0.6992 0.5872 0.5872 0.5362 0.3577
0.3577 0.4040 0.3609 0.1293 0.3102 0.3102 0.2755 0.2592 0.2296 0.2496
0.2446 0.2088 0.1919 0.1794 0.1733 0.1696 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.45482795
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410220.84775982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53993227
PAW double counting = 61800.24794296 -60180.00412440
entropy T*S EENTRO = 0.00261447
eigenvalues EBANDS = -2501.98846958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35414557 eV
energy without entropy = -417.35676004 energy(sigma->0) = -417.35501706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12056
total energy-change (2. order) :-0.1124809E+00 (-0.1272179E-02)
number of electron 674.0000011 magnetization 0.5336395
augmentation part 200.1960480 magnetization 0.5055184
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.119242 electrons x Angstroem
Tr[quadrupol] -14212.285387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction -5.516522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52451E-01 rms(broyden)= 0.52449E-01
rms(prec ) = 0.60191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
22.2823 6.9547 2.7527 2.7527 2.2951 2.1079 2.1079 1.2370 1.2370 1.0750
1.0750 0.9040 0.9040 0.7762 0.7762 0.6590 0.5937 0.5937 0.5539 0.4472
0.3577 0.3577 0.3720 0.3605 0.1293 0.3139 0.3019 0.2708 0.2088 0.2296
0.2582 0.2496 0.2432 0.1919 0.1794 0.1732 0.1696 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.13549014
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410203.18552616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40812250
PAW double counting = 61816.09532935 -60195.91028292
entropy T*S EENTRO = 0.00204500
eigenvalues EBANDS = -2520.25269493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46662644 eV
energy without entropy = -417.46867145 energy(sigma->0) = -417.46730811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11842
total energy-change (2. order) :-0.9302313E-01 (-0.1026985E-02)
number of electron 674.0000011 magnetization 0.3868571
augmentation part 200.1872559 magnetization 0.3268390
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.119919 electrons x Angstroem
Tr[quadrupol] -14211.844124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -5.190048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35165E-01 rms(broyden)= 0.35164E-01
rms(prec ) = 0.37587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
22.4209 7.5431 2.8062 2.8062 2.2679 2.1085 2.1085 1.3123 1.3123 1.0743
1.0743 0.9006 0.9006 0.7858 0.7858 0.5991 0.5991 0.6338 0.5814 0.5814
0.3577 0.3577 0.4097 0.1293 0.3648 0.3310 0.3087 0.2993 0.2088 0.2296
0.2672 0.2589 0.2493 0.2425 0.1919 0.1794 0.1732 0.1696 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.46195951
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410193.46037392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31920356
PAW double counting = 61815.84177590 -60195.63798446
entropy T*S EENTRO = 0.00221357
eigenvalues EBANDS = -2530.32733432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55964957 eV
energy without entropy = -417.56186314 energy(sigma->0) = -417.56038743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10917
total energy-change (2. order) :-0.4347421E-01 (-0.2091692E-03)
number of electron 674.0000011 magnetization 0.1630919
augmentation part 200.1897252 magnetization 0.1204218
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.126136 electrons x Angstroem
Tr[quadrupol] -14211.815709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -5.459121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25921E-01 rms(broyden)= 0.25921E-01
rms(prec ) = 0.27033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
22.6263 8.1237 2.7113 2.7113 2.1077 2.1077 2.0232 2.0232 1.1537 1.0838
1.0838 0.8960 0.8960 0.8048 0.8048 0.7457 0.7457 0.6016 0.6016 0.5827
0.4518 0.3577 0.3577 0.1293 0.3640 0.3640 0.3121 0.3121 0.2835 0.2088
0.2296 0.2638 0.2562 0.2496 0.2424 0.1919 0.1794 0.1732 0.1696 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.19284155
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410193.04798125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28555651
PAW double counting = 61808.88675972 -60188.66030536
entropy T*S EENTRO = 0.00221241
eigenvalues EBANDS = -2530.50309795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60312378 eV
energy without entropy = -417.60533620 energy(sigma->0) = -417.60386125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11497
total energy-change (2. order) :-0.5668508E-01 (-0.3333667E-03)
number of electron 674.0000011 magnetization 0.0184142
augmentation part 200.1944726 magnetization 0.0140788
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.134908 electrons x Angstroem
Tr[quadrupol] -14211.717159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000532 eV
added-field ion interaction -5.838794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23575E-01 rms(broyden)= 0.23575E-01
rms(prec ) = 0.27291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
22.6605 9.0352 2.6937 2.6937 2.2792 2.2792 2.1069 2.1069 1.0822 1.0822
0.9018 0.9018 0.9874 0.9874 0.9069 0.7727 0.7727 0.5907 0.5907 0.5787
0.5787 0.3577 0.3577 0.4152 0.3808 0.1293 0.3526 0.3131 0.3021 0.2735
0.2088 0.2296 0.2601 0.2501 0.2501 0.2418 0.1919 0.1794 0.1732 0.1696
0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.81310194
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410190.87188062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23420915
PAW double counting = 61802.80467556 -60182.56992145
entropy T*S EENTRO = 0.00235456
eigenvalues EBANDS = -2532.31323859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65980887 eV
energy without entropy = -417.66216342 energy(sigma->0) = -417.66059372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11468
total energy-change (2. order) :-0.5529079E-01 (-0.2369891E-03)
number of electron 674.0000011 magnetization -0.0140089
augmentation part 200.1936399 magnetization 0.0062933
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.145428 electrons x Angstroem
Tr[quadrupol] -14211.658269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000619 eV
added-field ion interaction -6.294105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24704E-01 rms(broyden)= 0.24704E-01
rms(prec ) = 0.30788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
22.6335 9.9724 2.8819 2.8819 2.1078 2.1078 2.1360 2.1360 1.1826 1.1826
1.0553 1.0553 0.9007 0.9007 0.9373 0.7788 0.7788 0.6343 0.6343 0.5948
0.5948 0.4700 0.3577 0.3577 0.3948 0.3708 0.1293 0.3463 0.3142 0.3013
0.2729 0.2088 0.2587 0.2296 0.2495 0.2470 0.2413 0.1919 0.1794 0.1732
0.1696 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.35770488
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410190.27204133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18963718
PAW double counting = 61802.42037288 -60182.20003145
entropy T*S EENTRO = 0.00222632
eigenvalues EBANDS = -2532.45385872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71509966 eV
energy without entropy = -417.71732598 energy(sigma->0) = -417.71584177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11175
total energy-change (2. order) :-0.4405429E-01 (-0.1059709E-03)
number of electron 674.0000011 magnetization -0.0478448
augmentation part 200.1890709 magnetization -0.0247436
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.155393 electrons x Angstroem
Tr[quadrupol] -14211.688285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000706 eV
added-field ion interaction -6.725354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14077E-01 rms(broyden)= 0.14076E-01
rms(prec ) = 0.15738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
22.6816 10.8557 3.0418 3.0418 2.1085 2.1085 2.0799 2.0799 1.7084 1.0714
1.0714 1.0614 1.0614 0.9007 0.9007 0.7879 0.7879 0.6947 0.6947 0.5963
0.5963 0.5521 0.3577 0.3577 0.4148 0.1293 0.3751 0.3646 0.3243 0.3125
0.2996 0.2719 0.2088 0.2589 0.2296 0.2497 0.2461 0.2411 0.1919 0.1794
0.1732 0.1696 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.92636834
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410191.88711127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15519425
PAW double counting = 61802.66234393 -60182.44824957
entropy T*S EENTRO = 0.00221648
eigenvalues EBANDS = -2530.41080668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75915395 eV
energy without entropy = -417.76137042 energy(sigma->0) = -417.75989277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11619
total energy-change (2. order) :-0.5660113E-01 (-0.1039036E-03)
number of electron 674.0000011 magnetization -0.0741725
augmentation part 200.1860788 magnetization -0.0487934
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.170988 electrons x Angstroem
Tr[quadrupol] -14211.746514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000855 eV
added-field ion interaction -7.400326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92916E-02 rms(broyden)= 0.92909E-02
rms(prec ) = 0.10306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
22.7312 11.3722 3.0254 3.0254 2.4620 2.4620 2.1089 2.1089 1.6592 1.1539
1.1539 1.0392 1.0392 0.8997 0.8997 0.7712 0.7712 0.6913 0.6913 0.5951
0.5951 0.5826 0.5626 0.3577 0.3577 0.4063 0.3796 0.1293 0.3552 0.3127
0.3106 0.2973 0.2716 0.2088 0.2296 0.2587 0.2497 0.2465 0.2410 0.1919
0.1794 0.1732 0.1696 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.25124654
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410194.40914613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11086224
PAW double counting = 61800.60336185 -60180.37955070
entropy T*S EENTRO = 0.00224193
eigenvalues EBANDS = -2527.23566139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81575508 eV
energy without entropy = -417.81799700 energy(sigma->0) = -417.81650238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10607
total energy-change (2. order) :-0.3019379E-01 (-0.3285045E-04)
number of electron 674.0000011 magnetization -0.0526728
augmentation part 200.1848128 magnetization -0.0260890
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.180050 electrons x Angstroem
Tr[quadrupol] -14211.782360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000948 eV
added-field ion interaction -7.792508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87950E-02 rms(broyden)= 0.87945E-02
rms(prec ) = 0.11161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
22.7534 11.5483 2.6876 2.6876 2.0323 2.0323 2.1022 1.4990 1.2148 1.2148
1.0018 1.0018 0.7951 0.7951 0.6385 0.6385 0.5927 0.5927 0.5964 0.5781
0.4521 0.1143 0.3991 0.3802 0.3472 0.3329 0.1655 0.1696 0.1730 0.1795
0.1921 0.2106 0.3144 0.3012 0.2946 0.2710 0.2584 0.2412 0.2458 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.85897174
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410195.92993029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08853036
PAW double counting = 61798.45959073 -60178.21945976
entropy T*S EENTRO = 0.00221936
eigenvalues EBANDS = -2525.34676159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84594887 eV
energy without entropy = -417.84816823 energy(sigma->0) = -417.84668866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10713
total energy-change (2. order) :-0.1803492E-01 (-0.2600524E-04)
number of electron 674.0000011 magnetization -0.0161434
augmentation part 200.1826820 magnetization 0.0017607
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.187614 electrons x Angstroem
Tr[quadrupol] -14211.839099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001030 eV
added-field ion interaction -8.119886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57425E-02 rms(broyden)= 0.57420E-02
rms(prec ) = 0.70432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
22.5720 12.0288 2.8299 2.8299 2.0373 2.0373 2.1378 1.5477 1.3958 1.3958
1.0124 1.0124 0.8306 0.8306 0.6632 0.6632 0.6448 0.6044 0.6044 0.5459
0.4734 0.4734 0.1146 0.4000 0.3600 0.1655 0.1696 0.1730 0.1795 0.1921
0.2106 0.3321 0.3126 0.3039 0.3039 0.2411 0.2457 0.2494 0.2585 0.2738
0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.53151250
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410197.99591050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08079373
PAW double counting = 61795.07247994 -60174.80253528
entropy T*S EENTRO = 0.00227712
eigenvalues EBANDS = -2522.99349189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86398379 eV
energy without entropy = -417.86626091 energy(sigma->0) = -417.86474283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9579
total energy-change (2. order) :-0.8764206E-02 (-0.9749525E-05)
number of electron 674.0000011 magnetization -0.0092767
augmentation part 200.1824224 magnetization -0.0012082
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.190762 electrons x Angstroem
Tr[quadrupol] -14211.890506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001065 eV
added-field ion interaction -7.686991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38249E-02 rms(broyden)= 0.38245E-02
rms(prec ) = 0.44323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
22.5184 12.2285 3.4449 2.5509 2.0402 2.0402 1.8906 1.8906 1.4584 1.4584
1.0171 1.0171 0.8591 0.8591 0.6873 0.6873 0.6471 0.6076 0.6076 0.5509
0.5509 0.4588 0.1150 0.4043 0.3676 0.3615 0.1656 0.1696 0.1730 0.1795
0.1921 0.2105 0.3125 0.3018 0.3018 0.2969 0.2734 0.2662 0.2583 0.2411
0.2457 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.96437267
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410198.81431531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07443540
PAW double counting = 61794.80057138 -60174.52865341
entropy T*S EENTRO = 0.00227627
eigenvalues EBANDS = -2522.61232558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87274800 eV
energy without entropy = -417.87502427 energy(sigma->0) = -417.87350675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8585
total energy-change (2. order) :-0.3630327E-02 (-0.4924712E-05)
number of electron 674.0000011 magnetization -0.0141279
augmentation part 200.1824670 magnetization -0.0091627
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.194106 electrons x Angstroem
Tr[quadrupol] -14211.952607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001102 eV
added-field ion interaction -7.242573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27267E-02 rms(broyden)= 0.27264E-02
rms(prec ) = 0.31333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
22.5208 12.2731 3.7811 2.0446 2.0446 2.3601 1.9518 1.9518 1.4808 1.4808
1.0151 1.0151 0.8857 0.8857 0.6994 0.6994 0.6455 0.6246 0.6246 0.5683
0.5683 0.4923 0.4641 0.1189 0.3994 0.3667 0.1656 0.1696 0.1730 0.1795
0.1922 0.2105 0.3211 0.3211 0.3138 0.3017 0.3017 0.2712 0.2411 0.2452
0.2579 0.2541 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.40875353
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410199.80622170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07191633
PAW double counting = 61794.44055655 -60174.17105122
entropy T*S EENTRO = 0.00226937
eigenvalues EBANDS = -2522.06349178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87637833 eV
energy without entropy = -417.87864770 energy(sigma->0) = -417.87713478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7169
total energy-change (2. order) :-0.1072417E-02 (-0.1736959E-05)
number of electron 674.0000011 magnetization -0.0132862
augmentation part 200.1825942 magnetization -0.0074955
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.196112 electrons x Angstroem
Tr[quadrupol] -14211.912303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001125 eV
added-field ion interaction -8.487687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24711E-02 rms(broyden)= 0.24707E-02
rms(prec ) = 0.31095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
22.4954 12.3648 4.0884 2.0496 2.0496 2.2876 2.2876 1.6221 1.6221 1.6016
0.9998 0.9998 1.0416 0.8485 0.8485 0.7148 0.7148 0.6307 0.6307 0.5929
0.5929 0.5811 0.1093 0.4482 0.4005 0.3907 0.1656 0.1696 0.1729 0.1795
0.1921 0.3474 0.2105 0.3355 0.3135 0.3135 0.3043 0.2869 0.2712 0.2584
0.2412 0.2448 0.2495 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.16361642
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410200.31613161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07077751
PAW double counting = 61794.42691561 -60174.16106014
entropy T*S EENTRO = 0.00226249
eigenvalues EBANDS = -2520.30472161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87745074 eV
energy without entropy = -417.87971323 energy(sigma->0) = -417.87820491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6987
total energy-change (2. order) :-0.9709622E-03 (-0.1267756E-05)
number of electron 674.0000011 magnetization -0.0059594
augmentation part 200.1828336 magnetization -0.0003935
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.197729 electrons x Angstroem
Tr[quadrupol] -14211.897636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001144 eV
added-field ion interaction -9.147617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18670E-02 rms(broyden)= 0.18666E-02
rms(prec ) = 0.24383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
21.4212 11.2667 3.6045 2.1510 2.1510 1.6292 1.6292 1.4146 1.4146 1.1074
1.1074 1.0951 0.8650 0.8650 0.6862 0.6862 0.6127 0.6127 0.4838 0.4838
0.1032 0.4196 0.4088 0.3617 0.3569 0.1651 0.1694 0.1729 0.1794 0.1919
0.3139 0.3032 0.2310 0.2769 0.2786 0.2643 0.2555 0.2403 0.2476 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.50366806
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410200.76780566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06984770
PAW double counting = 61794.62283294 -60174.36049618
entropy T*S EENTRO = 0.00226257
eigenvalues EBANDS = -2519.18962172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87842170 eV
energy without entropy = -417.88068427 energy(sigma->0) = -417.87917589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6646
total energy-change (2. order) :-0.3501353E-03 (-0.7067689E-06)
number of electron 674.0000011 magnetization -0.0107023
augmentation part 200.1828143 magnetization -0.0066280
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.198808 electrons x Angstroem
Tr[quadrupol] -14211.882986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001156 eV
added-field ion interaction -9.790695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97251E-03 rms(broyden)= 0.97177E-03
rms(prec ) = 0.11831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
21.4249 11.6890 3.5936 2.2303 2.0574 1.6368 1.6368 1.4806 1.4806 1.1235
1.1235 1.1102 0.8669 0.8669 0.7721 0.6598 0.6598 0.5863 0.5863 0.4867
0.0975 0.4233 0.4233 0.3795 0.3650 0.3331 0.1650 0.1694 0.1728 0.1794
0.1919 0.3134 0.2992 0.2280 0.2775 0.2706 0.2588 0.2588 0.2476 0.2405
0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.86057666
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410201.24008063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06982339
PAW double counting = 61795.04183767 -60174.78352049
entropy T*S EENTRO = 0.00225575
eigenvalues EBANDS = -2518.07055478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87877184 eV
energy without entropy = -417.88102759 energy(sigma->0) = -417.87952376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5996
total energy-change (2. order) :-0.3229913E-03 (-0.5363799E-06)
number of electron 674.0000011 magnetization -0.0114003
augmentation part 200.1827004 magnetization -0.0069531
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.199739 electrons x Angstroem
Tr[quadrupol] -14211.861552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001167 eV
added-field ion interaction -10.432521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77758E-03 rms(broyden)= 0.77671E-03
rms(prec ) = 0.88783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
21.4318 11.8084 3.5951 2.2622 1.9201 1.9201 1.6198 1.6198 1.2290 1.2290
1.1320 1.1320 0.8757 0.8757 0.9768 0.7429 0.6365 0.6365 0.5707 0.5707
0.4902 0.0979 0.4192 0.4027 0.3687 0.3514 0.3239 0.1650 0.1694 0.1728
0.1794 0.1920 0.3105 0.2984 0.2273 0.2771 0.2671 0.2635 0.2561 0.2474
0.2410 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.21874053
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410201.55119311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07034584
PAW double counting = 61795.04793406 -60174.78989994
entropy T*S EENTRO = 0.00225140
eigenvalues EBANDS = -2517.11816419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87909483 eV
energy without entropy = -417.88134623 energy(sigma->0) = -417.87984530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4939
total energy-change (2. order) :-0.1366618E-03 (-0.3217658E-06)
number of electron 674.0000011 magnetization -0.0097803
augmentation part 200.1826894 magnetization -0.0056313
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.200294 electrons x Angstroem
Tr[quadrupol] -14211.836117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001174 eV
added-field ion interaction -11.059063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73401E-03 rms(broyden)= 0.73310E-03
rms(prec ) = 0.77696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4872
21.4305 11.8186 3.6546 2.3005 2.1310 2.1310 1.6647 1.6647 1.3147 1.3147
1.0737 1.0737 1.0698 0.8696 0.8696 0.7868 0.6358 0.6358 0.5938 0.5938
0.4919 0.0991 0.4160 0.4160 0.3672 0.3672 0.3528 0.1650 0.1694 0.1729
0.1794 0.1920 0.3179 0.3068 0.2919 0.2259 0.2756 0.2656 0.2643 0.2559
0.2474 0.2411 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.59219147
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410201.74357371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07071750
PAW double counting = 61795.03897693 -60174.78082018
entropy T*S EENTRO = 0.00225386
eigenvalues EBANDS = -2516.29986794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87923149 eV
energy without entropy = -417.88148535 energy(sigma->0) = -417.87998278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4841
total energy-change (2. order) :-0.5733669E-04 (-0.2730832E-06)
number of electron 674.0000011 magnetization -0.0079069
augmentation part 200.1826921 magnetization -0.0043735
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.200775 electrons x Angstroem
Tr[quadrupol] -14211.810009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001179 eV
added-field ion interaction -11.684690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60381E-03 rms(broyden)= 0.60270E-03
rms(prec ) = 0.62295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
21.4415 11.8056 3.8400 2.6508 2.2137 2.1033 1.7337 1.7337 1.3451 1.3451
1.0595 1.0595 1.0701 0.8519 0.8519 0.8548 0.6716 0.6346 0.6346 0.5538
0.4882 0.4882 0.0962 0.4185 0.4100 0.3794 0.3579 0.3349 0.1650 0.1694
0.1729 0.1794 0.1919 0.3118 0.3006 0.2273 0.2788 0.2754 0.2408 0.2408
0.2475 0.2561 0.2618 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.96655864
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410201.92300704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07106352
PAW double counting = 61795.05006001 -60174.79200676
entropy T*S EENTRO = 0.00225459
eigenvalues EBANDS = -2515.49510237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87928883 eV
energy without entropy = -417.88154342 energy(sigma->0) = -417.88004036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) :-0.2171424E-04 (-0.2272146E-06)
number of electron 674.0000011 magnetization -0.0052206
augmentation part 200.1826894 magnetization -0.0022350
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.201236 electrons x Angstroem
Tr[quadrupol] -14211.782956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001185 eV
added-field ion interaction -12.311941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47328E-03 rms(broyden)= 0.47187E-03
rms(prec ) = 0.48775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
11.8896 9.1317 3.2990 2.3871 1.9800 1.9800 1.5689 1.5689 1.3602 1.3602
0.9674 0.9674 0.7201 0.7201 0.7465 0.7465 0.6395 0.6395 0.5719 0.5719
0.0993 0.3997 0.3997 0.3703 0.3703 0.1651 0.1694 0.1794 0.1725 0.3273
0.3109 0.3001 0.2180 0.2718 0.2748 0.2596 0.2363 0.2522 0.2424 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.33930263
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410202.08106568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07136097
PAW double counting = 61795.05598188 -60174.79809734
entropy T*S EENTRO = 0.00225369
eigenvalues EBANDS = -2514.70993728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87931054 eV
energy without entropy = -417.88156423 energy(sigma->0) = -417.88006177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) :-0.5954025E-04 (-0.1061061E-06)
number of electron 674.0000011 magnetization -0.0038429
augmentation part 200.1826658 magnetization -0.0015786
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.201477 electrons x Angstroem
Tr[quadrupol] -14211.752688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001188 eV
added-field ion interaction -12.927825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37306E-03 rms(broyden)= 0.37127E-03
rms(prec ) = 0.42250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
11.8974 9.0863 3.2968 2.7055 2.1007 2.0085 1.5762 1.5762 1.2888 1.2888
1.0634 1.0215 0.7032 0.7032 0.8599 0.7644 0.6726 0.6726 0.5786 0.5786
0.0967 0.4399 0.4019 0.4019 0.3673 0.3673 0.1651 0.1694 0.1793 0.1725
0.3207 0.2171 0.3085 0.2976 0.2733 0.2704 0.2594 0.2362 0.2432 0.2446
0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.72341564
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410202.14461406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07142684
PAW double counting = 61795.07203971 -60174.81400413
entropy T*S EENTRO = 0.00225220
eigenvalues EBANDS = -2514.03077686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87937008 eV
energy without entropy = -417.88162228 energy(sigma->0) = -417.88012082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5255
total energy-change (2. order) :-0.5248900E-04 (-0.1777354E-06)
number of electron 674.0000011 magnetization -0.0037208
augmentation part 200.1827290 magnetization -0.0019010
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.199717 electrons x Angstroem
Tr[quadrupol] -14212.177915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001167 eV
added-field ion interaction -4.472550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16406E-02 rms(broyden)= 0.16401E-02
rms(prec ) = 0.23867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
11.9081 9.0335 3.3794 2.7653 2.0706 2.0706 1.6143 1.6143 1.2385 1.2385
1.2316 0.9919 0.7180 0.7180 0.8682 0.7641 0.6678 0.6678 0.0154 0.5663
0.5663 0.5115 0.4246 0.4246 0.3980 0.3727 0.3576 0.1648 0.1694 0.1793
0.1724 0.2164 0.3208 0.3053 0.2970 0.2733 0.2704 0.2593 0.2362 0.2428
0.2445 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17871182
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410202.23319547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07157302
PAW double counting = 61795.05079392 -60174.79259175
entropy T*S EENTRO = 0.00225634
eigenvalues EBANDS = -2522.39786104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87942257 eV
energy without entropy = -417.88167892 energy(sigma->0) = -417.88017469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3106
total energy-change (2. order) :-0.2103449E-04 (-0.3101752E-07)
number of electron 674.0000011 magnetization -0.0038525
augmentation part 200.1827296 magnetization -0.0020989
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.199006 electrons x Angstroem
Tr[quadrupol] -14212.389443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001159 eV
added-field ion interaction -0.300307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19447E-02 rms(broyden)= 0.19443E-02
rms(prec ) = 0.28534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
11.8059 9.6350 3.3938 2.7848 2.0724 2.0724 1.6125 1.6125 1.2266 1.2266
1.2555 0.9178 0.9178 0.7000 0.7000 0.6952 0.6952 0.7189 0.7189 0.0040
0.6643 0.5791 0.4889 0.4447 0.4041 0.1650 0.1694 0.1792 0.1724 0.3719
0.3583 0.3430 0.2136 0.3168 0.3006 0.2958 0.2341 0.2735 0.2697 0.2584
0.2428 0.2445 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35096321
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410202.24025678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07156459
PAW double counting = 61795.04272865 -60174.78445178
entropy T*S EENTRO = 0.00225675
eigenvalues EBANDS = -2526.56313883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87944361 eV
energy without entropy = -417.88170036 energy(sigma->0) = -417.88019586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3090
total energy-change (2. order) :-0.2540750E-05 (-0.3260317E-07)
number of electron 674.0000011 magnetization -0.0038525
augmentation part 200.1827296 magnetization -0.0020989
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.198486 electrons x Angstroem
Tr[quadrupol] -14212.510502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001153 eV
added-field ion interaction 2.069308 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.72058337
Ewald energy TEWEN = 360279.29025727
-Hartree energ DENC = -410202.24080991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07156362
PAW double counting = 61795.04275654 -60174.78448831
entropy T*S EENTRO = 0.00225775
eigenvalues EBANDS = -2528.93219980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87944615 eV
energy without entropy = -417.88170390 energy(sigma->0) = -417.88019873
--------------------------------------------------------------------------------------------------------
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 -73.8454 2 -73.8447 3 -73.8449 4 -73.8360 5 -73.8281
6 -73.8177 7 -73.8315 8 -73.8351 9 -73.8458 10 -73.8420
11 -73.8460 12 -73.8279 13 -73.8458 14 -73.8388 15 -73.8458
16 -73.8407 17 -74.3455 18 -74.3592 19 -74.3352 20 -74.3173
21 -74.3438 22 -74.3356 23 -74.3423 24 -74.3592 25 -74.3167
26 -74.3258 27 -74.3147 28 -74.3359 29 -74.3514 30 -74.3478
31 -74.3339 32 -74.3244 33 -74.3170 34 -74.3195 35 -74.3114
36 -74.3185 37 -74.3168 38 -74.3148 39 -74.3097 40 -74.3186
41 -74.2924 42 -74.3023 43 -74.2846 44 -74.2962 45 -74.2949
46 -74.3078 47 -74.3085 48 -74.3109 49 -73.8467 50 -73.7962
51 -73.7763 52 -73.8157 53 -74.1338 54 -73.7959 55 -73.7944
56 -73.8169 57 -73.8220 58 -73.8123 59 -73.8046 60 -73.8204
61 -73.8255 62 -73.7881 63 -73.7848 64 -73.8313 65 -39.8912
66 -39.9551 67 -39.8403 68 -40.6645 69 -77.1454 70 -77.1940
71 -77.1891 72 -76.3462 73 -95.3777
E-fermi : -0.1492 XC(G=0): -5.0791 alpha+bet : -5.3807
Fermi energy: -0.1491922129
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8353 1.00000
2 -21.6237 1.00000
3 -21.3661 1.00000
4 -20.7815 1.00000
5 -12.8833 1.00000
6 -9.9353 1.00000
7 -9.7714 1.00000
8 -9.4756 1.00000
9 -8.4305 1.00000
10 -8.1061 1.00000
11 -7.9402 1.00000
12 -7.9354 1.00000
13 -7.9351 1.00000
14 -7.9299 1.00000
15 -7.9238 1.00000
16 -7.9168 1.00000
17 -7.4267 1.00000
18 -7.2864 1.00000
19 -7.2304 1.00000
20 -7.0225 1.00000
21 -6.9996 1.00000
22 -6.9963 1.00000
23 -6.9329 1.00000
24 -6.8636 1.00000
25 -6.8575 1.00000
26 -6.8561 1.00000
27 -6.8543 1.00000
28 -6.8516 1.00000
29 -6.8502 1.00000
30 -6.8465 1.00000
31 -6.8330 1.00000
32 -6.5748 1.00000
33 -6.3960 1.00000
34 -6.3910 1.00000
35 -6.3768 1.00000
36 -6.1234 1.00000
37 -6.1122 1.00000
38 -6.1101 1.00000
39 -6.1039 1.00000
40 -6.0916 1.00000
41 -6.0889 1.00000
42 -6.0866 1.00000
43 -6.0861 1.00000
44 -6.0846 1.00000
45 -6.0814 1.00000
46 -6.0790 1.00000
47 -6.0762 1.00000
48 -6.0745 1.00000
49 -6.0719 1.00000
50 -6.0685 1.00000
51 -6.0088 1.00000
52 -6.0050 1.00000
53 -5.9940 1.00000
54 -5.9574 1.00000
55 -5.9451 1.00000
56 -5.9406 1.00000
57 -5.9324 1.00000
58 -5.9289 1.00000
59 -5.9242 1.00000
60 -5.8696 1.00000
61 -5.7402 1.00000
62 -5.7371 1.00000
63 -5.7259 1.00000
64 -5.7245 1.00000
65 -5.7176 1.00000
66 -5.6775 1.00000
67 -5.6125 1.00000
68 -5.6082 1.00000
69 -5.6046 1.00000
70 -5.5996 1.00000
71 -5.5986 1.00000
72 -5.5810 1.00000
73 -5.2837 1.00000
74 -5.2639 1.00000
75 -5.2621 1.00000
76 -5.2557 1.00000
77 -5.2551 1.00000
78 -5.2512 1.00000
79 -5.2270 1.00000
80 -5.1801 1.00000
81 -5.1751 1.00000
82 -5.1464 1.00000
83 -5.1135 1.00000
84 -5.1097 1.00000
85 -5.1076 1.00000
86 -5.1075 1.00000
87 -5.1011 1.00000
88 -5.0747 1.00000
89 -5.0696 1.00000
90 -5.0644 1.00000
91 -5.0592 1.00000
92 -5.0555 1.00000
93 -5.0539 1.00000
94 -5.0346 1.00000
95 -4.8153 1.00000
96 -4.6721 1.00000
97 -4.6661 1.00000
98 -4.6657 1.00000
99 -4.6587 1.00000
100 -4.6533 1.00000
101 -4.6289 1.00000
102 -4.6038 1.00000
103 -4.5994 1.00000
104 -4.5972 1.00000
105 -4.5955 1.00000
106 -4.5938 1.00000
107 -4.5904 1.00000
108 -4.5894 1.00000
109 -4.5880 1.00000
110 -4.5861 1.00000
111 -4.5844 1.00000
112 -4.5813 1.00000
113 -4.5546 1.00000
114 -4.4609 1.00000
115 -4.4455 1.00000
116 -4.4408 1.00000
117 -4.4388 1.00000
118 -4.4376 1.00000
119 -4.3733 1.00000
120 -4.3076 1.00000
121 -4.1775 1.00000
122 -4.1687 1.00000
123 -4.1602 1.00000
124 -4.1592 1.00000
125 -4.1555 1.00000
126 -4.1541 1.00000
127 -4.1534 1.00000
128 -4.1446 1.00000
129 -4.1173 1.00000
130 -4.0628 1.00000
131 -4.0544 1.00000
132 -4.0483 1.00000
133 -4.0149 1.00000
134 -4.0057 1.00000
135 -3.9981 1.00000
136 -3.9950 1.00000
137 -3.9902 1.00000
138 -3.9874 1.00000
139 -3.9717 1.00000
140 -3.9646 1.00000
141 -3.8511 1.00000
142 -3.8462 1.00000
143 -3.8438 1.00000
144 -3.8409 1.00000
145 -3.8360 1.00000
146 -3.8297 1.00000
147 -3.8287 1.00000
148 -3.8250 1.00000
149 -3.8010 1.00000
150 -3.7142 1.00000
151 -3.7119 1.00000
152 -3.6282 1.00000
153 -3.6235 1.00000
154 -3.6208 1.00000
155 -3.6194 1.00000
156 -3.6132 1.00000
157 -3.5913 1.00000
158 -3.5314 1.00000
159 -3.5247 1.00000
160 -3.5210 1.00000
161 -3.3823 1.00000
162 -3.3735 1.00000
163 -3.3730 1.00000
164 -3.3675 1.00000
165 -3.3646 1.00000
166 -3.3569 1.00000
167 -3.3146 1.00000
168 -3.2855 1.00000
169 -3.2830 1.00000
170 -3.2792 1.00000
171 -3.2703 1.00000
172 -3.2671 1.00000
173 -3.2596 1.00000
174 -3.2542 1.00000
175 -3.2203 1.00000
176 -3.1997 1.00000
177 -3.1986 1.00000
178 -3.1938 1.00000
179 -3.1905 1.00000
180 -3.1852 1.00000
181 -3.1784 1.00000
182 -3.1742 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -38.00569
E6 (eV) : -20.1098
E8 (eV) : -17.8959
% E8 : 47.09
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65243 1353.65243 1353.65243
Ewald 395700.55738395687.84708************ -298.51899 -43.90441 195.24654
Hartree406028.49064405987.13993************ -253.56585 -39.83752 133.05597
E(xc) -2992.58399 -2992.38555 -3010.57398 -0.11138 -0.03138 0.17385
Local ************************820763.00041 553.30176 84.83215 -320.59207
n-local 308.92093 306.55301 254.40755 0.16643 0.09866 0.89123
augment 3337.83209 3338.81292 3446.81052 -0.47067 -0.61697 -0.52430
Kinetic 9877.72620 9864.82202 10147.95162 -1.01163 -0.77983 -8.15934
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.96869 -39.93997 -26.92631 0.03363 0.01291 -0.01071
-------------------------------------------------------------------------------------
Total -64.38932 -63.94760 4.48702 -0.17672 -0.22638 0.08116
in kB -33.35734 -33.12850 2.32453 -0.09155 -0.11728 0.04205
external pressure = -21.39 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
11.086898000 0.000000000 0.000000000 0.090196555 -0.052074997 0.000000000
5.543448330 9.601535700 0.000000000 0.000000000 0.104150006 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
11.086898000 11.086897997 29.052414000 0.104150006 0.104150006 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.92215 6.32891 0.09924 0.007900 0.001736 -0.267516
9.53628 8.72929 0.09924 0.004012 0.018858 -0.262099
8.15042 6.32891 0.09924 0.016523 0.005922 -0.226499
6.76456 8.72929 0.09924 0.008196 0.031291 -0.236216
12.30801 3.92852 0.09924 -0.016789 -0.006785 -0.291029
10.92215 1.52814 0.09924 0.009178 0.026271 -0.280236
9.53628 3.92852 0.09924 0.028490 -0.010715 -0.256655
2.60697 1.52814 0.09924 -0.003432 0.005529 -0.289049
15.07973 8.72929 0.09924 -0.002240 0.019738 -0.246484
13.69387 6.32891 0.09924 -0.020140 -0.000881 -0.230303
12.30801 8.72929 0.09924 -0.007605 0.001323 -0.237216
5.37870 6.32891 0.09924 0.005679 0.014115 -0.256767
8.15042 1.52814 0.09924 0.012303 0.001813 -0.268378
6.76456 3.92852 0.09924 0.018874 -0.004897 -0.243308
5.37870 1.52814 0.09924 -0.014241 -0.003434 -0.229919
3.99284 3.92852 0.09924 -0.021197 -0.019522 -0.234552
12.30800 7.12903 2.36234 -0.000230 0.009228 0.240301
10.92214 4.72865 2.36234 0.002411 -0.021000 0.221003
9.53628 7.12903 2.36234 -0.004629 0.037211 0.187419
13.69387 4.72865 2.36234 0.083552 0.035601 0.246850
10.92214 9.52941 2.36234 0.002113 -0.012565 0.256312
3.99283 2.32826 2.36234 0.082247 0.020149 0.256125
8.15042 9.52941 2.36234 0.009014 -0.007283 0.186001
12.30800 2.32826 2.36234 -0.010317 -0.015090 0.172751
8.15042 4.72865 2.36234 -0.111321 0.020929 0.340603
6.76455 7.12903 2.36234 -0.066906 -0.089190 0.376952
5.37869 4.72865 2.36234 0.006824 0.029712 0.359701
15.07973 7.12903 2.36234 0.053732 -0.053065 0.331645
9.53628 2.32826 2.36234 -0.035461 0.018490 0.265486
13.69387 9.52941 2.36234 -0.030470 -0.030484 0.227607
6.76455 2.32826 2.36234 -0.031164 0.022405 0.268006
16.46559 9.52941 2.36234 0.004133 -0.084335 0.261900
5.38704 3.12326 4.63374 -0.017382 0.005853 -0.008638
3.99868 5.52597 4.63768 -0.003610 0.003305 -0.002613
2.60271 3.11966 4.60912 0.002553 0.006922 0.019691
12.30339 5.51515 4.61394 -0.005499 -0.005185 0.011358
6.76376 0.72195 4.62090 0.005443 0.002126 -0.000581
10.91699 7.91899 4.61986 0.001764 -0.006780 0.003981
3.98869 0.72208 4.61777 -0.007981 0.003709 0.003741
13.68819 7.92300 4.61947 0.018296 0.010697 0.008405
9.53234 5.51810 4.61791 0.001049 -0.003128 0.018145
8.14522 3.12904 4.62823 -0.003204 0.001510 -0.000906
6.75537 5.52132 4.65039 -0.005124 0.002553 -0.002012
10.91742 3.11736 4.62169 0.006661 0.012679 0.025749
8.14684 7.92065 4.61809 -0.002230 0.012692 0.026629
1.21454 0.71987 4.61661 0.001119 0.008590 0.002263
5.37678 7.91249 4.63778 0.006635 -0.003421 -0.001321
9.53647 0.72531 4.61205 -0.002446 -0.003732 0.018238
6.77425 3.89305 6.96151 -0.012315 0.018751 -0.049337
5.36915 1.50062 6.92400 0.011033 0.005691 -0.016358
3.97106 3.89290 6.90480 0.020340 0.019109 0.011286
8.14592 1.50278 6.92285 -0.005436 0.008423 -0.012429
5.36044 6.32324 6.96630 -0.000097 -0.014301 -0.071756
15.05969 8.73440 6.91084 0.013714 -0.028715 -0.014084
13.65978 6.31461 6.90837 0.021269 0.001298 -0.006664
12.29453 8.71460 6.92481 0.009950 -0.005118 -0.020326
2.60054 1.50907 6.92294 0.001056 -0.004657 -0.021627
12.30095 3.90650 6.92312 -0.003997 0.010841 -0.018969
10.91982 1.51075 6.92907 0.008351 0.012589 -0.028823
9.54570 3.90864 6.93619 -0.009113 -0.000440 -0.006683
9.53188 8.71207 6.92501 0.005659 0.010523 -0.026624
8.17612 6.31722 6.92919 -0.035713 -0.000621 0.000167
6.77439 8.72673 6.92015 -0.012282 -0.009518 -0.011615
10.91776 6.30990 6.92817 0.002623 0.005489 -0.023445
9.17461 3.18503 8.99023 -0.008343 -0.010700 -0.000027
8.65220 5.81195 9.06797 0.001543 -0.007006 0.001536
5.80410 5.47656 9.42862 0.010738 -0.011302 0.003882
5.91738 7.05664 9.43793 0.003006 0.001853 0.001535
8.57925 5.68201 10.07951 0.012847 0.005672 -0.005993
5.31322 6.32329 9.20358 -0.005321 0.005010 0.037366
9.03404 3.19323 10.00638 0.004582 -0.011020 -0.009948
6.74569 4.07303 9.57065 0.030164 0.002351 0.048233
7.94099 4.25446 10.46499 -0.039340 -0.013670 -0.023861
-----------------------------------------------------------------------------------
total drift: 0.000192 -0.000432 0.014477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.8851408185 eV
energy without entropy= -455.8873985733 energy(sigma->0) = -455.88589340
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.204 7.799
2 0.377 0.218 7.204 7.799
3 0.377 0.218 7.204 7.799
4 0.377 0.218 7.205 7.800
5 0.376 0.217 7.206 7.800
6 0.377 0.217 7.207 7.801
7 0.377 0.218 7.206 7.800
8 0.376 0.218 7.206 7.800
9 0.377 0.218 7.204 7.799
10 0.377 0.218 7.204 7.799
11 0.377 0.218 7.204 7.799
12 0.378 0.218 7.204 7.800
13 0.377 0.218 7.205 7.799
14 0.377 0.218 7.204 7.799
15 0.377 0.218 7.204 7.798
16 0.376 0.218 7.204 7.799
17 0.367 0.277 7.199 7.843
18 0.368 0.278 7.197 7.842
19 0.367 0.277 7.200 7.844
20 0.366 0.276 7.202 7.845
21 0.367 0.277 7.199 7.843
22 0.367 0.277 7.199 7.843
23 0.367 0.277 7.199 7.843
24 0.367 0.278 7.197 7.842
25 0.366 0.275 7.201 7.843
26 0.366 0.275 7.199 7.840
27 0.365 0.274 7.200 7.840
28 0.366 0.276 7.198 7.840
29 0.367 0.277 7.198 7.842
30 0.367 0.277 7.199 7.843
31 0.367 0.276 7.199 7.842
32 0.366 0.276 7.201 7.844
33 0.364 0.272 7.194 7.831
34 0.365 0.273 7.194 7.832
35 0.366 0.273 7.198 7.837
36 0.366 0.273 7.197 7.835
37 0.365 0.272 7.197 7.834
38 0.365 0.272 7.197 7.834
39 0.365 0.272 7.198 7.834
40 0.365 0.273 7.197 7.835
41 0.366 0.271 7.201 7.838
42 0.365 0.272 7.197 7.834
43 0.364 0.271 7.196 7.831
44 0.365 0.272 7.200 7.838
45 0.366 0.271 7.200 7.837
46 0.366 0.272 7.199 7.837
47 0.365 0.272 7.195 7.833
48 0.366 0.273 7.198 7.837
49 0.357 0.213 7.206 7.777
50 0.375 0.214 7.204 7.793
51 0.375 0.212 7.212 7.798
52 0.376 0.217 7.205 7.798
53 0.356 0.240 7.168 7.764
54 0.375 0.214 7.208 7.797
55 0.375 0.213 7.208 7.795
56 0.377 0.216 7.200 7.793
57 0.376 0.216 7.200 7.792
58 0.376 0.215 7.201 7.793
59 0.376 0.216 7.203 7.794
60 0.383 0.226 7.216 7.825
61 0.377 0.217 7.199 7.793
62 0.381 0.222 7.220 7.823
63 0.376 0.214 7.209 7.800
64 0.377 0.218 7.200 7.794
65 1.104 0.633 0.312 2.049
66 1.108 0.629 0.314 2.051
67 1.130 0.693 0.336 2.159
68 1.168 0.621 0.349 2.138
69 0.151 0.633 0.000 0.784
70 0.147 0.639 0.000 0.786
71 0.151 0.633 0.000 0.784
72 0.153 0.627 0.000 0.780
73 0.516 0.674 0.100 1.290
--------------------------------------------------
tot 29.35 21.52 462.30 513.17
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): 5672.623
User time (sec): 4670.504
System time (sec): 1002.119
Elapsed time (sec): 5675.473
Maximum memory used (kb): 216508.
Average memory used (kb): N/A
Minor page faults: 229908
Major page faults: 9
Voluntary context switches: 3424