iterations/neb0_image05_iter55_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.22 19:29:50
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.001- 7 2.77 3 2.77 5 2.77 2 2.77 10 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.408 0.912 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80
19 2.81
3 0.408 0.662 0.002- 4 2.77 1 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 12 2.77 3 2.77 9 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80
26 2.82
5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.78 10 2.78 20 2.79 24 2.81
18 2.81
6 0.908 0.161 0.001- 5 2.77 13 2.77 8 2.77 9 2.77 7 2.77 4 2.77 24 2.79 29 2.80
32 2.83
7 0.658 0.411 0.002- 5 2.77 1 2.77 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.80
25 2.81
8 0.158 0.161 0.001- 6 2.77 2 2.77 16 2.77 4 2.77 5 2.77 15 2.77 22 2.80 24 2.80
23 2.81
9 0.908 0.911 0.002- 4 2.77 12 2.77 6 2.77 10 2.77 13 2.77 11 2.77 30 2.79 32 2.79
28 2.81
10 0.908 0.662 0.002- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.78 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.158 0.662 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 27 2.80 28 2.80
26 2.81
13 0.658 0.161 0.002- 6 2.77 14 2.77 9 2.77 7 2.77 11 2.77 15 2.77 29 2.80 31 2.80
30 2.81
14 0.409 0.411 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 11 2.77 2 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.001- 8 2.77 15 2.77 14 2.77 10 2.77 12 2.77 5 2.78 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.080- 36 2.77 38 2.77 30 2.77 40 2.77 21 2.77 19 2.77 20 2.77 28 2.78
18 2.78 10 2.79 11 2.80 1 2.80
18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 41 2.77 20 2.77 24 2.77 17 2.78 19 2.78
44 2.78 7 2.79 5 2.81 1 2.81
19 0.492 0.745 0.081- 38 2.76 23 2.77 21 2.77 17 2.77 45 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.992 0.494 0.080- 35 2.77 36 2.77 17 2.77 28 2.77 27 2.77 34 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.79
21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 30 2.77 37 2.77 22 2.77 17 2.77 31 2.77
38 2.77 11 2.80 2 2.80 15 2.80
22 0.242 0.244 0.080- 35 2.76 23 2.77 33 2.77 21 2.77 20 2.77 27 2.77 31 2.77 24 2.78
39 2.78 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.080- 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 32 2.77 46 2.77 26 2.78
4 2.78 45 2.78 2 2.80 8 2.81
24 0.992 0.243 0.080- 35 2.75 29 2.77 23 2.77 32 2.77 18 2.77 22 2.78 20 2.78 46 2.78
44 2.79 6 2.79 8 2.80 5 2.81
25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 18 2.77 19 2.77 31 2.77 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.242 0.744 0.082- 45 2.75 32 2.76 28 2.76 25 2.77 27 2.77 43 2.78 19 2.78 23 2.78
47 2.78 12 2.81 3 2.81 4 2.82
27 0.242 0.494 0.081- 34 2.76 33 2.77 26 2.77 28 2.77 25 2.77 20 2.77 22 2.77 31 2.77
43 2.78 12 2.80 14 2.80 16 2.81
28 0.992 0.744 0.081- 40 2.76 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.81 10 2.81
29 0.742 0.244 0.081- 24 2.77 44 2.77 42 2.77 18 2.77 30 2.77 31 2.77 48 2.77 32 2.78
25 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 40 2.77 48 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.81
31 0.492 0.244 0.081- 33 2.76 37 2.77 30 2.77 21 2.77 29 2.77 42 2.77 27 2.77 22 2.77
25 2.77 14 2.80 15 2.80 13 2.80
32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 24 2.77 30 2.77 29 2.78
9 2.79 4 2.80 47 2.81 6 2.83
33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 39 2.77 51 2.77 22 2.77 43 2.77 34 2.78
42 2.78 35 2.79 49 2.80 50 2.82
34 0.075 0.576 0.158- 28 2.76 27 2.76 47 2.76 43 2.77 20 2.77 36 2.78 33 2.78 35 2.78
40 2.78 51 2.78 55 2.79 53 2.83
35 0.074 0.326 0.157- 24 2.75 44 2.76 22 2.76 51 2.76 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.825 0.576 0.158- 18 2.75 41 2.77 35 2.77 44 2.77 17 2.77 20 2.77 55 2.77 38 2.77
34 2.78 40 2.79 58 2.82 64 2.82
37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 48 2.77 21 2.77 42 2.77 31 2.77 38 2.78
39 2.78 50 2.80 52 2.81 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 46 2.78 38 2.78 22 2.78
37 2.78 50 2.80 57 2.80 61 2.82
40 0.825 0.827 0.158- 28 2.76 37 2.77 30 2.77 48 2.77 38 2.77 17 2.77 47 2.77 55 2.78
34 2.78 36 2.79 56 2.80 54 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 45 2.77 38 2.77 43 2.78
19 2.78 64 2.79 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.75 41 2.76 25 2.77 29 2.77 37 2.77 48 2.77 31 2.77 43 2.78
33 2.78 49 2.79 60 2.82 52 2.82
43 0.325 0.576 0.160- 47 2.75 34 2.77 33 2.77 26 2.78 41 2.78 42 2.78 27 2.78 45 2.78
25 2.78 62 2.79 49 2.80 53 2.81
44 0.825 0.326 0.159- 42 2.75 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78
24 2.79 58 2.79 59 2.81 60 2.82
45 0.325 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 19 2.77 47 2.77 41 2.77 43 2.78
23 2.78 61 2.79 63 2.81 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.77 39 2.78 24 2.78
47 2.78 57 2.79 59 2.81 63 2.82
47 0.076 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 54 2.78 63 2.78 26 2.78 46 2.78
48 2.79 28 2.79 53 2.80 32 2.81
48 0.826 0.076 0.159- 32 2.76 46 2.76 44 2.76 30 2.77 40 2.77 37 2.77 42 2.77 29 2.77
47 2.79 59 2.80 54 2.80 52 2.81
49 0.412 0.405 0.238- 52 2.74 50 2.76 60 2.76 42 2.79 53 2.79 43 2.80 33 2.80 62 2.80
51 2.81
50 0.410 0.157 0.238- 56 2.75 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.159 0.405 0.236- 57 2.74 58 2.76 50 2.76 35 2.76 33 2.77 34 2.78 53 2.79 49 2.81
55 2.81
52 0.660 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.78 37 2.81 48 2.81
42 2.82
53 0.160 0.656 0.239- 68 2.70 67 2.78 49 2.79 62 2.79 51 2.79 55 2.80 47 2.80 43 2.81
54 2.81 63 2.81 34 2.83
54 0.907 0.910 0.238- 52 2.75 56 2.77 59 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80
51 2.81
56 0.658 0.909 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.83
58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.909 0.159 0.238- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.659 0.409 0.239- 65 2.55 58 2.76 49 2.76 62 2.76 59 2.77 64 2.77 52 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 50 2.76 62 2.76 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80
39 2.82
62 0.410 0.658 0.238- 66 2.24 64 2.75 60 2.76 61 2.76 63 2.78 53 2.79 43 2.79 41 2.80
49 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.81 53 2.81
46 2.82
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81
36 2.82
65 0.624 0.331 0.318- 71 1.00 60 2.55
66 0.455 0.590 0.312- 69 1.03 62 2.24
67 0.236 0.539 0.326- 70 1.02 68 1.59 53 2.78
68 0.134 0.702 0.331- 70 0.98 67 1.59 53 2.70
69 0.453 0.597 0.347- 66 1.03
70 0.147 0.620 0.313- 68 0.98 67 1.02
71 0.626 0.340 0.352- 65 1.00
72 0.369 0.427 0.356-
73 0.478 0.457 0.373-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658272080 0.661262870 0.001405080
0.408328130 0.911510110 0.001353310
0.408313030 0.661545740 0.002075370
0.158434310 0.911303220 0.002108240
0.908144370 0.411268970 0.001203680
0.908399760 0.161349620 0.001452070
0.658460960 0.411399150 0.001605200
0.158298740 0.161377330 0.001028420
0.908499330 0.911389880 0.002149450
0.908216930 0.661574880 0.001601450
0.658202930 0.911431610 0.001627870
0.158449310 0.661554190 0.002109840
0.658487820 0.161369150 0.001548200
0.408595850 0.411452790 0.001943280
0.408449430 0.161249170 0.001570360
0.158445810 0.411301850 0.001437490
0.741761270 0.744164810 0.080479800
0.741663940 0.493856270 0.080591030
0.491536960 0.744667640 0.080658050
0.991719000 0.494118800 0.080111120
0.491810730 0.994107230 0.080660610
0.241823630 0.243989800 0.080224060
0.242092270 0.994156520 0.080468990
0.991772760 0.243379010 0.080220440
0.491317340 0.494563830 0.081112510
0.241585790 0.743810390 0.081696430
0.241788370 0.494129690 0.080891450
0.992275560 0.743828360 0.081288420
0.742187050 0.243675720 0.080637250
0.741800270 0.993892870 0.080781800
0.492012050 0.243982150 0.080646320
0.992636420 0.992726360 0.081259770
0.326159930 0.325738510 0.158125910
0.075319070 0.575836900 0.158373210
0.074067480 0.325883390 0.157455560
0.824871270 0.575938800 0.157884500
0.575824760 0.077040220 0.158437480
0.575432770 0.826437220 0.158332640
0.325046600 0.076764250 0.158202340
0.824976380 0.827094270 0.158473580
0.575285070 0.576255090 0.158626450
0.576287420 0.326712540 0.158523320
0.324740880 0.576259150 0.159542410
0.824947630 0.326200540 0.158652810
0.325380000 0.826846110 0.158717890
0.075122890 0.075912310 0.158378870
0.076485520 0.824264830 0.160344340
0.825965870 0.076390700 0.158521920
0.411713800 0.405206630 0.237575480
0.409612730 0.157469290 0.237532890
0.158933560 0.404609150 0.235740580
0.659555960 0.158524180 0.238097620
0.159686570 0.656141320 0.239277860
0.907276530 0.910215250 0.237894040
0.906029780 0.658866350 0.236338020
0.658273850 0.909287020 0.237582900
0.158725830 0.157869810 0.237404420
0.908075420 0.408530690 0.237526120
0.908765790 0.159043210 0.237972770
0.659133810 0.408643910 0.238871250
0.408929720 0.908605520 0.237643040
0.410480850 0.658447730 0.238065830
0.159343490 0.909573470 0.238176050
0.658244130 0.658909610 0.237739370
0.624301740 0.330567050 0.317880590
0.455292020 0.590118090 0.311581510
0.236013080 0.538568360 0.326420700
0.133899540 0.701659710 0.330845030
0.453272940 0.597096700 0.346958040
0.147293700 0.619638910 0.313497110
0.626249690 0.339530780 0.352234120
0.369401920 0.427237080 0.355554770
0.477962010 0.456994810 0.372830640
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065517 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716668 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716668 0.034716668 0.034420548
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985184 1.861727 13.205632 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735834 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.65827208 0.66126287 0.00140508
0.40832813 0.91151011 0.00135331
0.40831303 0.66154574 0.00207537
0.15843431 0.91130322 0.00210824
0.90814437 0.41126897 0.00120368
0.90839976 0.16134962 0.00145207
0.65846096 0.41139915 0.00160520
0.15829874 0.16137733 0.00102842
0.90849933 0.91138988 0.00214945
0.90821693 0.66157488 0.00160145
0.65820293 0.91143161 0.00162787
0.15844931 0.66155419 0.00210984
0.65848782 0.16136915 0.00154820
0.40859585 0.41145279 0.00194328
0.40844943 0.16124917 0.00157036
0.15844581 0.41130185 0.00143749
0.74176127 0.74416481 0.08047980
0.74166394 0.49385627 0.08059103
0.49153696 0.74466764 0.08065805
0.99171900 0.49411880 0.08011112
0.49181073 0.99410723 0.08066061
0.24182363 0.24398980 0.08022406
0.24209227 0.99415652 0.08046899
0.99177276 0.24337901 0.08022044
0.49131734 0.49456383 0.08111251
0.24158579 0.74381039 0.08169643
0.24178837 0.49412969 0.08089145
0.99227556 0.74382836 0.08128842
0.74218705 0.24367572 0.08063725
0.74180027 0.99389287 0.08078180
0.49201205 0.24398215 0.08064632
0.99263642 0.99272636 0.08125977
0.32615993 0.32573851 0.15812591
0.07531907 0.57583690 0.15837321
0.07406748 0.32588339 0.15745556
0.82487127 0.57593880 0.15788450
0.57582476 0.07704022 0.15843748
0.57543277 0.82643722 0.15833264
0.32504660 0.07676425 0.15820234
0.82497638 0.82709427 0.15847358
0.57528507 0.57625509 0.15862645
0.57628742 0.32671254 0.15852332
0.32474088 0.57625915 0.15954241
0.82494763 0.32620054 0.15865281
0.32538000 0.82684611 0.15871789
0.07512289 0.07591231 0.15837887
0.07648552 0.82426483 0.16034434
0.82596587 0.07639070 0.15852192
0.41171380 0.40520663 0.23757548
0.40961273 0.15746929 0.23753289
0.15893356 0.40460915 0.23574058
0.65955596 0.15852418 0.23809762
0.15968657 0.65614132 0.23927786
0.90727653 0.91021525 0.23789404
0.90602978 0.65886635 0.23633802
0.65827385 0.90928702 0.23758290
0.15872583 0.15786981 0.23740442
0.90807542 0.40853069 0.23752612
0.90876579 0.15904321 0.23797277
0.65913381 0.40864391 0.23887125
0.40892972 0.90860552 0.23764304
0.41048085 0.65844773 0.23806583
0.15934349 0.90957347 0.23817605
0.65824413 0.65890961 0.23773937
0.62430174 0.33056705 0.31788059
0.45529202 0.59011809 0.31158151
0.23601308 0.53856836 0.32642070
0.13389954 0.70165971 0.33084503
0.45327294 0.59709670 0.34695804
0.14729370 0.61963891 0.31349711
0.62624969 0.33953078 0.35223412
0.36940192 0.42723708 0.35555477
0.47796201 0.45699481 0.37283064
position of ions in cartesian coordinates (Angst):
10.96387239 6.34913922 0.04082096
9.58000195 8.75189709 0.03931692
8.19416989 6.35185521 0.06029451
6.80830768 8.74991063 0.06124946
12.34835273 3.94881380 0.03496981
10.96576914 1.54920418 0.04218614
9.58085979 3.95006373 0.04663493
2.64962898 1.54947024 0.02987808
15.12468271 8.75074270 0.06244671
13.73671515 6.35213499 0.04652599
12.34990329 8.75114337 0.04729355
5.42400306 6.35193634 0.06129594
8.19512913 1.54939169 0.04497895
6.81092806 3.95057875 0.05645697
5.42231381 1.54823970 0.04562275
4.03670327 3.94912950 0.04176255
12.34907120 7.14512518 2.33813241
10.96041958 4.74177873 2.34136391
9.57764712 7.14995312 2.34331100
13.73420994 4.74429942 2.32742137
10.96343794 9.54495631 2.34338538
4.03361893 2.34267684 2.33070255
8.19510799 9.54542957 2.33781835
12.34484283 2.33681231 2.33059738
8.18877460 4.74857239 2.35651416
6.80171179 7.14172220 2.37347845
5.41986564 4.74440398 2.35009184
15.12463258 7.14189474 2.36162477
9.57935622 2.33966119 2.34270671
13.73385827 9.54289812 2.34690624
6.80739011 2.34260338 2.34297022
16.50838668 9.53169783 2.36079242
5.42181669 3.12759001 4.59393929
4.02717715 5.52891870 4.60112395
2.62769645 3.12898108 4.57446400
12.33795108 5.52989709 4.58692574
6.81117909 0.73970444 4.60299115
10.96107691 7.93506668 4.59994529
4.02929729 0.73705471 4.59615976
13.73138387 7.94137537 4.60403994
9.57256759 5.53293396 4.60848118
8.20035423 3.13694220 4.60548501
6.79483213 5.53297295 4.63509203
10.95438646 3.13202621 4.60924700
8.19103392 7.93899265 4.61113773
1.25369584 0.72887477 4.60128838
5.41725693 7.91420840 4.65839003
9.58086757 0.73346805 4.60544433
6.81087119 3.89060603 6.90214103
5.41425762 1.51194705 6.90090369
4.00501026 3.88486930 6.84883275
8.19120054 1.52207561 6.91731045
5.40771447 6.29996447 6.95159928
15.10461415 8.73946445 6.91139596
13.69745185 6.32612895 6.86618983
12.33880115 8.73055201 6.90235660
2.63492033 1.51579266 6.89717132
12.33240878 3.92252211 6.90070700
10.95704181 1.52705910 6.91368326
9.57304608 3.92360919 6.93978627
9.57057027 8.72400856 6.90410381
8.20103063 6.32210955 6.91638688
6.80879888 8.73330237 6.91958904
10.95051734 6.32654431 6.90690243
8.75405140 3.17395141 9.23519827
8.31906567 5.66604006 9.05219480
5.60217907 5.17108347 9.48330908
5.37414515 6.73701093 9.61184654
8.33536590 5.73304543 10.07996837
5.06796675 5.94948527 9.10784760
8.82533810 3.26001699 10.23325122
6.46388835 4.10213218 10.32972412
7.83244348 4.38785210 10.83162983
--------------------------------------------------------------------------------------------------------
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 4541 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4230744E+04 (-0.2539243E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14239.993518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006201 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858433
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406817.68269001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13129746
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00151270
eigenvalues EBANDS = 2477.79480520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.74350551 eV
energy without entropy = 4230.74501822 energy(sigma->0) = 4230.74400975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4335421E+04 (-0.3931078E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14239.993518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006201 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858433
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406817.68269001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13129746
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00242273
eigenvalues EBANDS = -1857.62533704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.67754676 eV
energy without entropy = -104.67512402 energy(sigma->0) = -104.67673918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3221865E+03 (-0.3016451E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14239.993518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006201 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858433
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406817.68269001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13129746
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00829570
eigenvalues EBANDS = -2179.82254366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.86403495 eV
energy without entropy = -426.87233064 energy(sigma->0) = -426.86680018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8489951E+01 (-0.8382968E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14239.993518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006201 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858433
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406817.68269001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13129746
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01163182
eigenvalues EBANDS = -2188.31583087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.35398603 eV
energy without entropy = -435.36561785 energy(sigma->0) = -435.35786330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.3003035E+00 (-0.2992094E+00)
number of electron 674.0000010 magnetization 69.7825403
augmentation part 188.6756543 magnetization 54.6272926
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14239.993518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99209E+01 rms(broyden)= 0.99205E+01
rms(prec ) = 0.99876E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858433
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406817.68269001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13129746
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01188759
eigenvalues EBANDS = -2188.61639016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.65428955 eV
energy without entropy = -435.66617714 energy(sigma->0) = -435.65825208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.5681402E+02 (-0.1142831E+02)
number of electron 674.0000011 magnetization 66.4031577
augmentation part 198.5225686 magnetization 48.1049654
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.043439 electrons x Angstroem
Tr[quadrupol] -14230.998165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 0.348018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67286E+01 rms(broyden)= 0.67285E+01
rms(prec ) = 0.69107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0669
1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00034555
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406090.31765009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.57043276
PAW double counting = 52063.14679340 -50354.31535836
entropy T*S EENTRO = 0.00436308
eigenvalues EBANDS = -2776.92028878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.84026490 eV
energy without entropy = -378.84462798 energy(sigma->0) = -378.84171926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9887
total energy-change (2. order) :-0.1153069E+03 (-0.1561892E+02)
number of electron 674.0000010 magnetization 63.2771185
augmentation part 194.5965524 magnetization 52.7916418
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.548466 electrons x Angstroem
Tr[quadrupol] -14255.106233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008800 eV
added-field ion interaction -12.576189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89263E+01 rms(broyden)= 0.89261E+01
rms(prec ) = 0.99344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8884
1.4211 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.06739370
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406912.33503183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.73752842
PAW double counting = 57262.45186542 -55600.03662138
entropy T*S EENTRO = -0.00421839
eigenvalues EBANDS = -1997.01914944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.14713598 eV
energy without entropy = -494.14291758 energy(sigma->0) = -494.14572985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9795
total energy-change (2. order) : 0.1102819E+03 (-0.5725692E+01)
number of electron 674.0000011 magnetization 61.2850678
augmentation part 201.5417578 magnetization 46.3688846
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.250348 electrons x Angstroem
Tr[quadrupol] -14242.662086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001834 eV
added-field ion interaction 4.993467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32385E+01 rms(broyden)= 0.32382E+01
rms(prec ) = 0.38231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
1.9054 0.6194 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.64401647
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406312.65608260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.02113587
PAW double counting = 60454.69701716 -58826.99190210
entropy T*S EENTRO = 0.00658939
eigenvalues EBANDS = -2474.57710670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.86523498 eV
energy without entropy = -383.87182438 energy(sigma->0) = -383.86743145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) :-0.1364632E+03 (-0.4870653E+01)
number of electron 674.0000011 magnetization 59.4727195
augmentation part 196.6661365 magnetization 46.8216544
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.375614 electrons x Angstroem
Tr[quadrupol] -14237.499348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.333356 eV
added-field ion interaction -37.115678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89837E+01 rms(broyden)= 0.89835E+01
rms(prec ) = 0.12443E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
2.1572 0.7289 0.3154 0.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.20334865
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406256.31286823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.77521446
PAW double counting = 61303.37270638 -59679.50933206
entropy T*S EENTRO = -0.01186287
eigenvalues EBANDS = -2619.83669706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.32839319 eV
energy without entropy = -520.31653032 energy(sigma->0) = -520.32443890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) : 0.1348547E+03 (-0.3143740E+01)
number of electron 674.0000011 magnetization 58.1813576
augmentation part 201.3997121 magnetization 40.6170523
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.606607 electrons x Angstroem
Tr[quadrupol] -14244.154862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010765 eV
added-field ion interaction 12.099449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34430E+01 rms(broyden)= 0.34426E+01
rms(prec ) = 0.38618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7489
2.2187 0.7580 0.3818 0.2796 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.74106738
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406369.89940576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.11975195
PAW double counting = 62088.60178559 -60471.94892444
entropy T*S EENTRO = 0.00930258
eigenvalues EBANDS = -2418.08840217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.47372733 eV
energy without entropy = -385.48302991 energy(sigma->0) = -385.47682819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9774
total energy-change (2. order) : 0.9678611E+01 (-0.6419802E+00)
number of electron 674.0000011 magnetization 57.4036633
augmentation part 201.2779609 magnetization 40.6503312
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.105366 electrons x Angstroem
Tr[quadrupol] -14243.491878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -2.416023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17685E+01 rms(broyden)= 0.17684E+01
rms(prec ) = 0.19793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
2.0058 0.7319 0.7319 0.3210 0.3210 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23603514
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406378.46767242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.30314253
PAW double counting = 62314.77142202 -60699.08856321
entropy T*S EENTRO = 0.00197293
eigenvalues EBANDS = -2382.54255105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.79511652 eV
energy without entropy = -375.79708945 energy(sigma->0) = -375.79577416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10266
total energy-change (2. order) :-0.4102782E+01 (-0.5105300E+00)
number of electron 674.0000011 magnetization 56.1167404
augmentation part 200.9508805 magnetization 39.7282542
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.221626 electrons x Angstroem
Tr[quadrupol] -14242.428248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001437 eV
added-field ion interaction -4.420573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13657E+01 rms(broyden)= 0.13656E+01
rms(prec ) = 0.14634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
1.9977 0.7802 0.7802 0.5431 0.3113 0.3113 0.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.23037311
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406367.18679847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38447433
PAW double counting = 61830.48069126 -60207.96108709
entropy T*S EENTRO = -0.00602280
eigenvalues EBANDS = -2399.83062619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.89789832 eV
energy without entropy = -379.89187552 energy(sigma->0) = -379.89589072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) :-0.2781517E+01 (-0.1694709E+00)
number of electron 674.0000011 magnetization 54.0839306
augmentation part 200.7695587 magnetization 38.3765364
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.132672 electrons x Angstroem
Tr[quadrupol] -14243.166727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000515 eV
added-field ion interaction -2.646298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13245E+01 rms(broyden)= 0.13244E+01
rms(prec ) = 0.14013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6893
2.0978 1.0165 0.6785 0.6785 0.3415 0.3415 0.1059 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.00557033
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406394.37095432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.16834301
PAW double counting = 61852.64032345 -60229.62721486
entropy T*S EENTRO = -0.00658234
eigenvalues EBANDS = -2375.47999772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67941492 eV
energy without entropy = -382.67283258 energy(sigma->0) = -382.67722080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10068
total energy-change (2. order) :-0.6353129E+00 (-0.5599938E-01)
number of electron 674.0000011 magnetization 52.0368330
augmentation part 200.5736088 magnetization 36.1054339
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.104195 electrons x Angstroem
Tr[quadrupol] -14244.687732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction -0.834774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97268E+00 rms(broyden)= 0.97266E+00
rms(prec ) = 0.10100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6905
2.1578 1.0887 0.7129 0.7129 0.5627 0.1059 0.3130 0.3130 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81729146
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406440.98992293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.18411894
PAW double counting = 62042.90388343 -60421.58093799
entropy T*S EENTRO = -0.00991739
eigenvalues EBANDS = -2328.63034092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31472784 eV
energy without entropy = -383.30481045 energy(sigma->0) = -383.31142205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) :-0.2607664E+01 (-0.5263051E-01)
number of electron 674.0000011 magnetization 48.4509003
augmentation part 200.4925620 magnetization 32.7242676
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.112969 electrons x Angstroem
Tr[quadrupol] -14245.636740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction 0.106107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88011E+00 rms(broyden)= 0.88009E+00
rms(prec ) = 0.91204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
2.1645 1.0744 1.0744 0.6701 0.6701 0.1059 0.3180 0.3180 0.3296 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75811679
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406471.76070704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25083703
PAW double counting = 62091.56377920 -60471.04825609
entropy T*S EENTRO = -0.00474582
eigenvalues EBANDS = -2298.67251296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.92239136 eV
energy without entropy = -385.91764554 energy(sigma->0) = -385.92080942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.4758312E+01 (-0.1174666E+00)
number of electron 674.0000011 magnetization 44.0566937
augmentation part 200.3812675 magnetization 29.1898895
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.132662 electrons x Angstroem
Tr[quadrupol] -14246.745391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000515 eV
added-field ion interaction 0.916233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80909E+00 rms(broyden)= 0.80907E+00
rms(prec ) = 0.86124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7473
1.9921 1.9921 1.1883 0.5974 0.5974 0.6219 0.1059 0.3229 0.3229 0.2677
0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56810128
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406507.34730775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.47316448
PAW double counting = 61990.68992197 -60369.83792965
entropy T*S EENTRO = -0.00519546
eigenvalues EBANDS = -2266.21255544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.68070303 eV
energy without entropy = -390.67550757 energy(sigma->0) = -390.67897121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11931
total energy-change (2. order) :-0.5409205E+01 (-0.1901469E+00)
number of electron 674.0000011 magnetization 37.6975144
augmentation part 200.2211731 magnetization 23.8444088
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.204921 electrons x Angstroem
Tr[quadrupol] -14247.264701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001229 eV
added-field ion interaction -7.144411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66742E+00 rms(broyden)= 0.66740E+00
rms(prec ) = 0.71751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
2.7459 2.7459 1.1177 0.7704 0.6416 0.6416 0.3639 0.3229 0.3229 0.1059
0.2573 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50674378
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406537.47280682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.29368420
PAW double counting = 61765.11251446 -60142.50762080
entropy T*S EENTRO = -0.01267934
eigenvalues EBANDS = -2232.00084117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.08990815 eV
energy without entropy = -396.07722881 energy(sigma->0) = -396.08568171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12629
total energy-change (2. order) :-0.6486200E+01 (-0.3583257E+00)
number of electron 674.0000011 magnetization 35.6763861
augmentation part 200.0860736 magnetization 24.2198958
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.246960 electrons x Angstroem
Tr[quadrupol] -14248.065348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001784 eV
added-field ion interaction -11.557396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70631E+00 rms(broyden)= 0.70629E+00
rms(prec ) = 0.73311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8587
3.5623 2.4781 1.0392 0.8954 0.6276 0.6276 0.1059 0.3780 0.3435 0.3435
0.2977 0.2569 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.09320337
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406561.86879223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.56397667
PAW double counting = 61497.20090034 -59872.28404694
entropy T*S EENTRO = -0.01971620
eigenvalues EBANDS = -2208.25273100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.57610844 eV
energy without entropy = -402.55639224 energy(sigma->0) = -402.56953637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.1314146E+01 (-0.4501700E-01)
number of electron 674.0000011 magnetization 33.1548891
augmentation part 200.0696648 magnetization 22.5350070
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.264631 electrons x Angstroem
Tr[quadrupol] -14248.131788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002049 eV
added-field ion interaction -13.963492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66649E+00 rms(broyden)= 0.66649E+00
rms(prec ) = 0.69496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8619
4.0653 2.4198 0.9931 0.9931 0.6154 0.6154 0.4665 0.4665 0.1059 0.3083
0.3083 0.2762 0.2099 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.68684289
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406562.95001322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.81258282
PAW double counting = 61472.51299078 -59847.45211062
entropy T*S EENTRO = -0.01740753
eigenvalues EBANDS = -2205.47423661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.89025394 eV
energy without entropy = -403.87284642 energy(sigma->0) = -403.88445143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11374
total energy-change (2. order) :-0.2173738E+01 (-0.6182259E-01)
number of electron 674.0000011 magnetization 26.2058509
augmentation part 200.0411260 magnetization 16.4738705
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.272171 electrons x Angstroem
Tr[quadrupol] -14248.239043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002167 eV
added-field ion interaction -13.549310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63259E+00 rms(broyden)= 0.63259E+00
rms(prec ) = 0.66970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9951
5.9117 2.2843 1.0692 1.0692 0.8535 0.6844 0.6844 0.6122 0.3492 0.3197
0.3197 0.1059 0.2576 0.2083 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.10090634
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406559.34086682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.20965995
PAW double counting = 61460.12175686 -59835.04839229
entropy T*S EENTRO = -0.00704217
eigenvalues EBANDS = -2210.09111091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.06399150 eV
energy without entropy = -406.05694933 energy(sigma->0) = -406.06164411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13515
total energy-change (2. order) :-0.4035197E+01 (-0.2640473E+00)
number of electron 674.0000011 magnetization 21.4634900
augmentation part 200.0096034 magnetization 14.1480591
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.285226 electrons x Angstroem
Tr[quadrupol] -14248.350694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002380 eV
added-field ion interaction -14.199246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57236E+00 rms(broyden)= 0.57235E+00
rms(prec ) = 0.59972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
8.1963 2.1765 1.3741 1.3741 0.9346 0.6770 0.6770 0.5929 0.1059 0.3920
0.3206 0.3206 0.2885 0.2618 0.2078 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.45075756
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406542.83940784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.02218547
PAW double counting = 61441.93776521 -59817.04373408
entropy T*S EENTRO = -0.02352706
eigenvalues EBANDS = -2226.59432492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.09918811 eV
energy without entropy = -410.07566105 energy(sigma->0) = -410.09134575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12097
total energy-change (2. order) :-0.2197493E+01 (-0.9264189E-01)
number of electron 674.0000011 magnetization 19.5621159
augmentation part 199.9874710 magnetization 14.6982717
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.239703 electrons x Angstroem
Tr[quadrupol] -14248.395171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001681 eV
added-field ion interaction -9.787417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58536E+00 rms(broyden)= 0.58535E+00
rms(prec ) = 0.59331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
8.8840 2.1811 1.4465 1.4465 0.8958 0.6837 0.6837 0.6050 0.3955 0.3216
0.3216 0.1059 0.2662 0.2662 0.2093 0.2093 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.86328482
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406521.42501805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94127489
PAW double counting = 61446.82688428 -59822.31292635
entropy T*S EENTRO = -0.02855147
eigenvalues EBANDS = -2252.15272672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29668106 eV
energy without entropy = -412.26812959 energy(sigma->0) = -412.28716390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.1300083E+01 (-0.1309143E-01)
number of electron 674.0000011 magnetization 18.7111570
augmentation part 199.9957938 magnetization 14.7437045
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.231742 electrons x Angstroem
Tr[quadrupol] -14248.225686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001571 eV
added-field ion interaction -8.770931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57325E+00 rms(broyden)= 0.57325E+00
rms(prec ) = 0.57896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0679
8.9491 2.1861 1.4500 1.4500 0.8929 0.6848 0.6848 0.6066 0.3931 0.3212
0.3212 0.2640 0.2640 0.2069 0.2004 0.1059 0.1345 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.87988143
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406508.81544000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.60522010
PAW double counting = 61428.32875382 -59803.85601683
entropy T*S EENTRO = -0.02132959
eigenvalues EBANDS = -2265.70893031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.59676384 eV
energy without entropy = -413.57543425 energy(sigma->0) = -413.58965398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) :-0.4622729E+00 (-0.3856465E-02)
number of electron 674.0000011 magnetization 16.9760967
augmentation part 200.0035473 magnetization 13.3772415
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.231910 electrons x Angstroem
Tr[quadrupol] -14248.104687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001573 eV
added-field ion interaction -8.777316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56720E+00 rms(broyden)= 0.56720E+00
rms(prec ) = 0.57385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
9.3589 2.2016 1.4553 1.4553 0.9109 0.6878 0.6878 0.6075 0.4261 0.4261
0.1059 0.3936 0.3207 0.3207 0.2843 0.2624 0.2078 0.1960 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.87349403
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406503.18318539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13962857
PAW double counting = 61412.24082970 -59787.71136960
entropy T*S EENTRO = -0.01786107
eigenvalues EBANDS = -2271.39167052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05903674 eV
energy without entropy = -414.04117567 energy(sigma->0) = -414.05308305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11090
total energy-change (2. order) :-0.3347968E+00 (-0.5802582E-02)
number of electron 674.0000011 magnetization 13.1730578
augmentation part 200.0031833 magnetization 10.2856416
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.229122 electrons x Angstroem
Tr[quadrupol] -14247.930225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001536 eV
added-field ion interaction -8.671763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56723E+00 rms(broyden)= 0.56723E+00
rms(prec ) = 0.57547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
10.7474 2.2058 1.4607 1.4607 0.9074 0.9074 0.9645 0.6805 0.6805 0.6113
0.4188 0.1059 0.3224 0.3224 0.2956 0.2956 0.2535 0.2079 0.1928 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.97908466
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406494.21240699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78873839
PAW double counting = 61391.19721279 -59766.62924177
entropy T*S EENTRO = -0.00885512
eigenvalues EBANDS = -2280.49946308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39383358 eV
energy without entropy = -414.38497846 energy(sigma->0) = -414.39088187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12376
total energy-change (2. order) :-0.5126646E+00 (-0.1664496E-01)
number of electron 674.0000011 magnetization 9.0716534
augmentation part 200.0146164 magnetization 7.2314388
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.207864 electrons x Angstroem
Tr[quadrupol] -14247.581088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001264 eV
added-field ion interaction -7.867188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48641E+00 rms(broyden)= 0.48640E+00
rms(prec ) = 0.49266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
12.9827 2.1492 1.7065 1.7065 1.1515 1.1515 0.8564 0.6791 0.6791 0.5696
0.5696 0.1059 0.3772 0.3203 0.3203 0.3285 0.2554 0.2554 0.2078 0.1932
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.78393067
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406475.74115190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19971165
PAW double counting = 61368.82783682 -59744.36385060
entropy T*S EENTRO = 0.01216869
eigenvalues EBANDS = -2299.61624103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90649817 eV
energy without entropy = -414.91866686 energy(sigma->0) = -414.91055440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11973
total energy-change (2. order) :-0.4587254E+00 (-0.1013511E-01)
number of electron 674.0000011 magnetization 7.1729488
augmentation part 200.0347774 magnetization 5.7996911
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.164734 electrons x Angstroem
Tr[quadrupol] -14246.942293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000794 eV
added-field ion interaction -4.760310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36574E+00 rms(broyden)= 0.36574E+00
rms(prec ) = 0.37753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
14.8047 2.0630 1.8171 1.8171 1.2741 1.2741 0.7020 0.7020 0.7057 0.6322
0.6322 0.4770 0.1059 0.3631 0.3205 0.3205 0.2938 0.2599 0.2427 0.2078
0.1932 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.89127916
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406447.65501966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54079697
PAW double counting = 61385.06654718 -59761.02249169
entropy T*S EENTRO = 0.01014719
eigenvalues EBANDS = -2330.18758032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36522361 eV
energy without entropy = -415.37537080 energy(sigma->0) = -415.36860601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11114
total energy-change (2. order) :-0.2665641E+00 (-0.4817235E-02)
number of electron 674.0000011 magnetization 6.0047451
augmentation part 200.0582559 magnetization 4.9602806
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.146103 electrons x Angstroem
Tr[quadrupol] -14246.315549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000624 eV
added-field ion interaction -3.786016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34358E+00 rms(broyden)= 0.34358E+00
rms(prec ) = 0.36375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4010
16.7419 1.9342 1.8627 1.8627 1.4757 1.4757 0.8087 0.8087 0.6632 0.6632
0.6950 0.5324 0.1059 0.3734 0.3206 0.3206 0.3048 0.2642 0.2528 0.2079
0.1936 0.1885 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86574307
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406423.39637133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07661081
PAW double counting = 61431.64777434 -59808.17794641
entropy T*S EENTRO = 0.00796194
eigenvalues EBANDS = -2354.64665764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63178767 eV
energy without entropy = -415.63974961 energy(sigma->0) = -415.63444165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10826
total energy-change (2. order) :-0.4455263E+00 (-0.4262904E-02)
number of electron 674.0000011 magnetization 5.1618922
augmentation part 200.1050005 magnetization 4.2307804
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.131926 electrons x Angstroem
Tr[quadrupol] -14245.536484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000509 eV
added-field ion interaction -2.631402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23008E+00 rms(broyden)= 0.23007E+00
rms(prec ) = 0.24929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
19.5307 2.0565 2.0565 1.7083 1.7083 1.7171 0.8941 0.8941 0.6640 0.6640
0.6532 0.6141 0.4506 0.1059 0.3709 0.3207 0.3207 0.3133 0.2581 0.2504
0.2078 0.1932 0.1666 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02047215
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406392.75100674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37627854
PAW double counting = 61495.89051829 -59873.18002763
entropy T*S EENTRO = 0.00661125
eigenvalues EBANDS = -2385.43125741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07731400 eV
energy without entropy = -416.08392525 energy(sigma->0) = -416.07951775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10603
total energy-change (2. order) :-0.5385968E+00 (-0.3692496E-02)
number of electron 674.0000011 magnetization 4.5250189
augmentation part 200.1687300 magnetization 3.6798280
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.108163 electrons x Angstroem
Tr[quadrupol] -14244.700784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -1.189277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16437E+00 rms(broyden)= 0.16436E+00
rms(prec ) = 0.17894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
21.1150 2.2354 2.2354 1.8800 1.8800 1.5106 0.9180 0.9180 0.6713 0.6713
0.6597 0.6597 0.5678 0.1059 0.3945 0.3207 0.3207 0.3267 0.3020 0.2594
0.2483 0.2078 0.1932 0.1668 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46276434
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406359.55058821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57808373
PAW double counting = 61552.93315817 -59930.99157942
entropy T*S EENTRO = 0.00567692
eigenvalues EBANDS = -2419.04452389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61591081 eV
energy without entropy = -416.62158774 energy(sigma->0) = -416.61780312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.3197703E+00 (-0.1810693E-02)
number of electron 674.0000011 magnetization 3.7167888
augmentation part 200.1985790 magnetization 2.9877590
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.057347 electrons x Angstroem
Tr[quadrupol] -14244.055520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -2.683788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13322E+00 rms(broyden)= 0.13322E+00
rms(prec ) = 0.14046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
21.8871 2.2368 2.2368 1.9946 1.9946 1.4568 0.9290 0.9290 0.6823 0.6823
0.7039 0.7039 0.5785 0.4292 0.1059 0.3207 0.3207 0.3527 0.3109 0.2647
0.2571 0.2489 0.2078 0.1932 0.1667 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96849946
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406340.86122845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12443135
PAW double counting = 61570.57460861 -59948.93366927
entropy T*S EENTRO = 0.00469581
eigenvalues EBANDS = -2435.80411619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93568114 eV
energy without entropy = -416.94037695 energy(sigma->0) = -416.93724641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10422
total energy-change (2. order) :-0.1503075E+00 (-0.1134317E-02)
number of electron 674.0000011 magnetization 2.9783905
augmentation part 200.2194390 magnetization 2.4205359
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.022865 electrons x Angstroem
Tr[quadrupol] -14243.630595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.411171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10518E+00 rms(broyden)= 0.10518E+00
rms(prec ) = 0.11229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
22.4386 2.4628 2.4628 1.8627 1.8627 1.4380 0.9365 0.9365 0.7775 0.7775
0.6816 0.6816 0.5764 0.4973 0.1059 0.3822 0.3208 0.3208 0.3217 0.3006
0.2586 0.2507 0.2077 0.1932 0.2036 0.1668 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.24119648
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406324.90526437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86140434
PAW double counting = 61583.48818006 -59962.10246063
entropy T*S EENTRO = 0.00293473
eigenvalues EBANDS = -2452.66307683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08598868 eV
energy without entropy = -417.08892341 energy(sigma->0) = -417.08696692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.8945654E-01 (-0.7667365E-03)
number of electron 674.0000011 magnetization 2.0430633
augmentation part 200.2338099 magnetization 1.6393680
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.010154 electrons x Angstroem
Tr[quadrupol] -14243.261353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.687244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83986E-01 rms(broyden)= 0.83984E-01
rms(prec ) = 0.87058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
22.8086 2.6100 2.6100 1.7523 1.7523 1.4806 1.0267 1.0267 0.8184 0.8184
0.6742 0.6742 0.5937 0.5771 0.4276 0.1059 0.3208 0.3208 0.3495 0.3084
0.2727 0.2586 0.2474 0.2078 0.1932 0.1667 0.1710 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96513630
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406312.64225488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68808291
PAW double counting = 61591.99522655 -59970.78140258
entropy T*S EENTRO = 0.00108875
eigenvalues EBANDS = -2465.39241981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17544522 eV
energy without entropy = -417.17653397 energy(sigma->0) = -417.17580814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10973
total energy-change (2. order) :-0.1060740E+00 (-0.8839963E-03)
number of electron 674.0000011 magnetization 1.4776174
augmentation part 200.2407208 magnetization 1.2700520
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.015661 electrons x Angstroem
Tr[quadrupol] -14242.706995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.060007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84207E-01 rms(broyden)= 0.84206E-01
rms(prec ) = 0.96293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5134
23.0542 2.7062 2.7062 1.8349 1.4319 1.4319 1.2129 1.2129 0.7881 0.7498
0.7498 0.6750 0.6750 0.5822 0.5822 0.1059 0.3962 0.3207 0.3207 0.3492
0.3101 0.2742 0.2586 0.2493 0.2078 0.1932 0.1728 0.1669 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59236896
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406296.14974473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51651662
PAW double counting = 61589.89621871 -59968.70340595
entropy T*S EENTRO = -0.00073884
eigenvalues EBANDS = -2481.42383152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28151921 eV
energy without entropy = -417.28078037 energy(sigma->0) = -417.28127293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10999
total energy-change (2. order) :-0.5428841E-01 (-0.7525962E-03)
number of electron 674.0000011 magnetization 0.6233825
augmentation part 200.2338836 magnetization 0.5268226
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.014926 electrons x Angstroem
Tr[quadrupol] -14242.344702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.010271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53948E-01 rms(broyden)= 0.53946E-01
rms(prec ) = 0.55829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
23.6772 2.8227 2.8227 2.0614 1.4769 1.4769 1.4383 1.0320 1.0320 0.7977
0.7977 0.6773 0.6773 0.6193 0.5026 0.5026 0.1059 0.3692 0.3205 0.3205
0.3292 0.3075 0.2644 0.2564 0.2485 0.2078 0.1932 0.1727 0.1668 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64210545
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406285.75824765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46633163
PAW double counting = 61572.80092868 -59951.35913305
entropy T*S EENTRO = -0.00053676
eigenvalues EBANDS = -2492.11835345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33580762 eV
energy without entropy = -417.33527086 energy(sigma->0) = -417.33562870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.1171296E+00 (-0.1000466E-02)
number of electron 674.0000011 magnetization -0.2232099
augmentation part 200.2315634 magnetization -0.1517108
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.010182 electrons x Angstroem
Tr[quadrupol] -14241.898649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.658796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55031E-01 rms(broyden)= 0.55029E-01
rms(prec ) = 0.59969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5372
24.1751 2.8915 2.8915 2.1310 1.7198 1.6118 1.6118 1.0541 1.0541 0.8103
0.8103 0.6770 0.6770 0.6441 0.5474 0.5474 0.1059 0.4143 0.3555 0.3206
0.3206 0.3057 0.3057 0.2582 0.2518 0.2518 0.2078 0.1932 0.1726 0.1669
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99358425
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406271.40441526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32465732
PAW double counting = 61566.00783432 -59944.45081010
entropy T*S EENTRO = -0.00069814
eigenvalues EBANDS = -2506.91418716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45293724 eV
energy without entropy = -417.45223910 energy(sigma->0) = -417.45270453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11769
total energy-change (2. order) :-0.8943319E-01 (-0.1303502E-02)
number of electron 674.0000011 magnetization -0.4344468
augmentation part 200.2316509 magnetization -0.2060195
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.022238 electrons x Angstroem
Tr[quadrupol] -14241.425561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.306134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59142E-01 rms(broyden)= 0.59141E-01
rms(prec ) = 0.61553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
24.3353 4.1186 2.3452 2.3452 1.6801 1.5939 1.5939 1.1663 1.1663 0.8327
0.8327 0.6747 0.6747 0.6309 0.5852 0.5852 0.4550 0.1059 0.3206 0.3206
0.3527 0.3527 0.3114 0.2765 0.2595 0.2489 0.2456 0.2078 0.1932 0.1725
0.1668 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34623493
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406257.07544177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20311599
PAW double counting = 61566.62961722 -59945.03823760
entropy T*S EENTRO = -0.00015507
eigenvalues EBANDS = -2520.59860168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54237043 eV
energy without entropy = -417.54221536 energy(sigma->0) = -417.54231874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.6263463E-01 (-0.5704472E-03)
number of electron 674.0000011 magnetization -0.3952084
augmentation part 200.2308706 magnetization -0.1424407
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.033487 electrons x Angstroem
Tr[quadrupol] -14241.208211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -1.866883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58191E-01 rms(broyden)= 0.58191E-01
rms(prec ) = 0.61003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
24.3404 4.7931 2.4817 2.4817 1.6054 1.5165 1.5165 1.2930 1.2930 0.8591
0.8591 0.6749 0.6749 0.6187 0.6187 0.5443 0.5443 0.1059 0.3922 0.3661
0.3206 0.3206 0.3103 0.2992 0.2597 0.2531 0.2500 0.2078 0.1932 0.1725
0.1668 0.1683 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.78546719
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406251.03360878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14022725
PAW double counting = 61565.97581884 -59944.33529002
entropy T*S EENTRO = 0.00030055
eigenvalues EBANDS = -2526.12901763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60500506 eV
energy without entropy = -417.60530561 energy(sigma->0) = -417.60510524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11536
total energy-change (2. order) :-0.5673531E-01 (-0.5784758E-03)
number of electron 674.0000011 magnetization -0.1977199
augmentation part 200.2275287 magnetization 0.0220452
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.047851 electrons x Angstroem
Tr[quadrupol] -14241.058409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -2.524921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40875E-01 rms(broyden)= 0.40874E-01
rms(prec ) = 0.42314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
24.2701 5.3146 2.6094 2.6094 1.5275 1.5275 1.5469 1.3282 1.3282 0.8882
0.8882 0.6765 0.6765 0.6906 0.6906 0.5248 0.5081 0.5081 0.1059 0.3206
0.3206 0.3736 0.3532 0.3095 0.2858 0.2591 0.2503 0.2490 0.2078 0.1932
0.1725 0.1668 0.1682 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12739536
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406247.41643566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10172468
PAW double counting = 61563.34704211 -59941.61785087
entropy T*S EENTRO = 0.00014746
eigenvalues EBANDS = -2529.19486100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66174037 eV
energy without entropy = -417.66188784 energy(sigma->0) = -417.66178953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11488
total energy-change (2. order) :-0.4601742E-01 (-0.4559329E-03)
number of electron 674.0000011 magnetization -0.1652656
augmentation part 200.2223737 magnetization -0.0153169
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.062884 electrons x Angstroem
Tr[quadrupol] -14240.983510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -3.130533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26187E-01 rms(broyden)= 0.26187E-01
rms(prec ) = 0.26999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5371
24.3877 6.0882 2.6324 2.6324 1.4984 1.4984 1.5694 1.4136 1.4136 0.8606
0.8606 0.8310 0.8310 0.6770 0.6770 0.5920 0.5465 0.5465 0.1059 0.4013
0.3668 0.3206 0.3206 0.3160 0.3089 0.2712 0.2588 0.2483 0.2483 0.2078
0.1932 0.1726 0.1683 0.1669 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.52173412
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406246.15809587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08256752
PAW double counting = 61560.95201876 -59939.13999613
entropy T*S EENTRO = -0.00002117
eigenvalues EBANDS = -2529.95706257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70775780 eV
energy without entropy = -417.70773663 energy(sigma->0) = -417.70775074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11590
total energy-change (2. order) :-0.6022103E-01 (-0.4136031E-03)
number of electron 674.0000011 magnetization -0.2218630
augmentation part 200.2215811 magnetization -0.1113616
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.077991 electrons x Angstroem
Tr[quadrupol] -14240.876596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction -3.649884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18909E-01 rms(broyden)= 0.18908E-01
rms(prec ) = 0.20094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
24.5970 7.6337 2.7169 2.7169 1.8003 1.8003 1.5063 1.5063 1.1982 0.8988
0.8988 0.8535 0.8535 0.6762 0.6762 0.6466 0.6466 0.5512 0.5512 0.1059
0.3873 0.3624 0.3206 0.3206 0.3083 0.3083 0.2676 0.2587 0.2498 0.2462
0.2078 0.1932 0.1726 0.1683 0.1668 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.00232173
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406243.41627168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02421991
PAW double counting = 61563.33912027 -59941.53592863
entropy T*S EENTRO = -0.00019423
eigenvalues EBANDS = -2532.17234375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76797883 eV
energy without entropy = -417.76778460 energy(sigma->0) = -417.76791409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11637
total energy-change (2. order) :-0.7306072E-01 (-0.3273213E-03)
number of electron 674.0000011 magnetization -0.1647050
augmentation part 200.2235623 magnetization -0.0665990
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.088395 electrons x Angstroem
Tr[quadrupol] -14240.775644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction -3.873027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17584E-01 rms(broyden)= 0.17583E-01
rms(prec ) = 0.20214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6113
24.6237 9.1853 2.8650 2.8650 1.8268 1.8268 1.5560 1.5560 1.1727 0.9491
0.9491 0.9856 0.8073 0.8073 0.6762 0.6762 0.6244 0.5336 0.5336 0.1059
0.4161 0.3206 0.3206 0.3688 0.3593 0.3072 0.3072 0.2666 0.2582 0.2496
0.2464 0.2078 0.1932 0.1726 0.1683 0.1668 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77912716
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406240.26543474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94129506
PAW double counting = 61567.03255176 -59945.28448315
entropy T*S EENTRO = -0.00023118
eigenvalues EBANDS = -2535.03496200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84103955 eV
energy without entropy = -417.84080837 energy(sigma->0) = -417.84096249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11580
total energy-change (2. order) :-0.9055505E-01 (-0.2386185E-03)
number of electron 674.0000011 magnetization -0.0637764
augmentation part 200.2247232 magnetization 0.0000852
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.097369 electrons x Angstroem
Tr[quadrupol] -14240.737522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction -3.975714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11239E-01 rms(broyden)= 0.11238E-01
rms(prec ) = 0.11691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6382
24.4668 10.7050 2.9824 2.9824 2.2212 1.5805 1.5805 1.4931 1.4931 0.9950
0.9950 1.0040 0.8048 0.8048 0.6763 0.6763 0.6239 0.5740 0.5740 0.5029
0.1059 0.3863 0.3681 0.3206 0.3206 0.3188 0.3100 0.2928 0.2652 0.2580
0.2499 0.2459 0.2078 0.1932 0.1726 0.1683 0.1668 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67639180
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406239.08027987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85465544
PAW double counting = 61568.41792360 -59946.68764464
entropy T*S EENTRO = -0.00022428
eigenvalues EBANDS = -2536.10351420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93159461 eV
energy without entropy = -417.93137032 energy(sigma->0) = -417.93151984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10931
total energy-change (2. order) :-0.3160378E-01 (-0.6481886E-04)
number of electron 674.0000011 magnetization -0.0415416
augmentation part 200.2253187 magnetization -0.0117166
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.105174 electrons x Angstroem
Tr[quadrupol] -14240.770472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction -3.666817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75812E-02 rms(broyden)= 0.75807E-02
rms(prec ) = 0.82545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
24.4306 11.3621 3.0587 3.0587 2.3669 1.5858 1.5858 1.5198 1.5198 1.0345
1.0345 0.9638 0.8217 0.8217 0.6763 0.6763 0.6156 0.5770 0.5770 0.4915
0.4665 0.1059 0.3871 0.3621 0.3206 0.3206 0.3097 0.3097 0.2813 0.2658
0.2581 0.2496 0.2462 0.2078 0.1932 0.1726 0.1683 0.1668 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98524239
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406239.43094223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82830258
PAW double counting = 61569.82496967 -59948.11342519
entropy T*S EENTRO = -0.00027349
eigenvalues EBANDS = -2536.04816965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96319839 eV
energy without entropy = -417.96292490 energy(sigma->0) = -417.96310723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9868
total energy-change (2. order) :-0.5011785E-02 (-0.1629430E-04)
number of electron 674.0000011 magnetization -0.0216159
augmentation part 200.2265921 magnetization -0.0013516
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.109269 electrons x Angstroem
Tr[quadrupol] -14240.786251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction -3.483560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42482E-02 rms(broyden)= 0.42477E-02
rms(prec ) = 0.47117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6256
24.3769 11.7231 3.0565 3.0565 2.4075 1.6439 1.6439 1.5712 1.5712 1.0767
1.0170 1.0170 0.8275 0.8275 0.6764 0.6764 0.6581 0.6581 0.6556 0.5335
0.5335 0.1059 0.3918 0.3206 0.3206 0.3671 0.3387 0.3064 0.3064 0.2704
0.2608 0.2570 0.2499 0.2459 0.2078 0.1932 0.1726 0.1683 0.1668 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16847426
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406239.55363745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82117617
PAW double counting = 61571.22836509 -59949.54473234
entropy T*S EENTRO = -0.00034724
eigenvalues EBANDS = -2536.07860621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96821018 eV
energy without entropy = -417.96786294 energy(sigma->0) = -417.96809443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8653
total energy-change (2. order) :-0.7564870E-03 (-0.6952097E-05)
number of electron 674.0000011 magnetization -0.0047844
augmentation part 200.2266184 magnetization 0.0085116
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.112117 electrons x Angstroem
Tr[quadrupol] -14240.813532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction -3.239848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31593E-02 rms(broyden)= 0.31590E-02
rms(prec ) = 0.34879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
24.3545 11.8686 3.0606 3.0606 2.4099 1.7327 1.7327 1.5616 1.5616 1.2166
1.0395 1.0395 0.8367 0.8367 0.6763 0.6763 0.7047 0.6865 0.6865 0.5412
0.5412 0.1059 0.3946 0.3946 0.3206 0.3206 0.3610 0.3175 0.3107 0.2984
0.2078 0.1932 0.2660 0.2584 0.2540 0.2463 0.2485 0.1726 0.1683 0.1668
0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.41216757
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406240.05182559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82256405
PAW double counting = 61570.83332382 -59949.15189319
entropy T*S EENTRO = -0.00033356
eigenvalues EBANDS = -2535.82406730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96896666 eV
energy without entropy = -417.96863311 energy(sigma->0) = -417.96885548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8039
total energy-change (2. order) :-0.3881534E-03 (-0.3762523E-05)
number of electron 674.0000011 magnetization 0.0055768
augmentation part 200.2264689 magnetization 0.0127396
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.114570 electrons x Angstroem
Tr[quadrupol] -14240.842278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -2.968887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20667E-02 rms(broyden)= 0.20664E-02
rms(prec ) = 0.22348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
24.3345 11.9399 3.1164 3.1164 2.4131 1.8202 1.8202 1.5529 1.5529 1.3104
1.0625 1.0625 0.8574 0.8574 0.6764 0.6764 0.7749 0.7749 0.6939 0.5526
0.5526 0.5119 0.1059 0.4036 0.3206 0.3206 0.3727 0.3587 0.3101 0.3101
0.2901 0.2078 0.1932 0.2659 0.2585 0.2457 0.2493 0.2487 0.1726 0.1683
0.1668 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68311220
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406240.62921851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82447595
PAW double counting = 61570.24281960 -59948.56201826
entropy T*S EENTRO = -0.00035521
eigenvalues EBANDS = -2535.51926812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96935482 eV
energy without entropy = -417.96899960 energy(sigma->0) = -417.96923641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7319
total energy-change (2. order) :-0.4034152E-03 (-0.1858049E-05)
number of electron 674.0000011 magnetization 0.0169601
augmentation part 200.2265146 magnetization 0.0202809
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.118608 electrons x Angstroem
Tr[quadrupol] -14240.625949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -7.320097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33390E-02 rms(broyden)= 0.33387E-02
rms(prec ) = 0.46201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
24.3172 11.9998 3.0085 3.0085 2.3932 2.3932 1.5571 1.5571 1.5018 1.5018
1.0634 1.0634 0.9006 0.9006 0.8556 0.8556 0.6764 0.6764 0.6504 0.5708
0.5564 0.5564 0.4309 0.1059 0.3839 0.3705 0.3206 0.3206 0.3285 0.3044
0.3044 0.2840 0.2078 0.1932 0.2647 0.2582 0.2505 0.2460 0.2460 0.1726
0.1683 0.1668 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.33187458
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406241.03114814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82462882
PAW double counting = 61570.24587087 -59948.57170012
entropy T*S EENTRO = -0.00037449
eigenvalues EBANDS = -2530.76000729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96975823 eV
energy without entropy = -417.96938374 energy(sigma->0) = -417.96963340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7013
total energy-change (2. order) :-0.2386161E-03 (-0.1315516E-05)
number of electron 674.0000011 magnetization 0.0156361
augmentation part 200.2262694 magnetization 0.0150312
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.123050 electrons x Angstroem
Tr[quadrupol] -14240.538641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction -9.429913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34014E-02 rms(broyden)= 0.34012E-02
rms(prec ) = 0.50073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
24.3264 12.0546 3.0178 3.0178 2.6322 2.6322 1.5574 1.5574 1.5882 1.5882
1.2445 1.0621 1.0621 0.8419 0.8419 0.8226 0.6763 0.6763 0.6603 0.6603
0.5536 0.5536 0.5500 0.1059 0.3923 0.3923 0.3206 0.3206 0.3600 0.3217
0.3054 0.3054 0.2078 0.1932 0.2748 0.2643 0.2583 0.2496 0.2463 0.2443
0.1726 0.1683 0.1668 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.22202739
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406241.51161682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82654321
PAW double counting = 61569.70704316 -59948.03024924
entropy T*S EENTRO = -0.00037021
eigenvalues EBANDS = -2528.17447187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96999685 eV
energy without entropy = -417.96962663 energy(sigma->0) = -417.96987344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6697
total energy-change (2. order) :-0.3623864E-03 (-0.7463863E-06)
number of electron 674.0000011 magnetization 0.0095866
augmentation part 200.2263027 magnetization 0.0085270
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.124183 electrons x Angstroem
Tr[quadrupol] -14240.508755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -10.257774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13534E-02 rms(broyden)= 0.13528E-02
rms(prec ) = 0.14585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6158
24.2245 12.0428 3.8051 2.4273 2.1766 2.1766 1.5199 1.5199 1.3637 1.3637
1.0734 0.8493 0.8493 0.7157 0.7157 0.6030 0.6030 0.5024 0.5024 0.5395
0.0632 0.4013 0.3906 0.3577 0.1650 0.1669 0.1683 0.1726 0.1933 0.2078
0.3248 0.3204 0.3068 0.2880 0.2714 0.2637 0.2574 0.2502 0.2444 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.39415819
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406241.80913915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82732212
PAW double counting = 61569.25418932 -59947.57482683
entropy T*S EENTRO = -0.00035692
eigenvalues EBANDS = -2527.05280350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97035923 eV
energy without entropy = -417.97000231 energy(sigma->0) = -417.97024026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6609
total energy-change (2. order) :-0.2928836E-03 (-0.6201713E-06)
number of electron 674.0000011 magnetization 0.0080293
augmentation part 200.2265188 magnetization 0.0079720
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.124907 electrons x Angstroem
Tr[quadrupol] -14240.493316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction -10.690291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89784E-03 rms(broyden)= 0.89739E-03
rms(prec ) = 0.10153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
24.2258 12.0318 3.8671 2.5052 2.2045 2.2045 1.5172 1.5172 1.3365 1.3365
1.1853 0.8471 0.8471 0.7251 0.7251 0.5493 0.5493 0.5981 0.5981 0.5929
0.0544 0.4181 0.4008 0.3584 0.3584 0.1650 0.1669 0.1683 0.1726 0.1933
0.2078 0.3205 0.3137 0.3013 0.2863 0.2734 0.2645 0.2576 0.2502 0.2438
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.96163564
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406241.98179389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82647404
PAW double counting = 61569.42174491 -59947.74775793
entropy T*S EENTRO = -0.00036296
eigenvalues EBANDS = -2526.44168947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97065212 eV
energy without entropy = -417.97028916 energy(sigma->0) = -417.97053113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4988
total energy-change (2. order) :-0.1801536E-03 (-0.1730325E-06)
number of electron 674.0000011 magnetization 0.0056254
augmentation part 200.2264072 magnetization 0.0059303
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.125208 electrons x Angstroem
Tr[quadrupol] -14240.495302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction -10.716024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79337E-03 rms(broyden)= 0.79292E-03
rms(prec ) = 0.98830E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
24.2522 12.0105 3.9416 2.6231 2.1579 2.1579 1.7399 1.5154 1.5154 1.2009
1.2009 0.8992 0.8992 0.7578 0.7578 0.6340 0.6340 0.5930 0.5930 0.5582
0.5582 0.0583 0.3963 0.3963 0.3560 0.3345 0.3197 0.1650 0.1668 0.1683
0.1726 0.1933 0.2078 0.3047 0.2890 0.2852 0.2665 0.2612 0.2568 0.2500
0.2439 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.93590011
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406242.16796658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82695349
PAW double counting = 61569.27091870 -59947.59617991
entropy T*S EENTRO = -0.00036270
eigenvalues EBANDS = -2526.23119291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97083227 eV
energy without entropy = -417.97046957 energy(sigma->0) = -417.97071137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4595
total energy-change (2. order) :-0.2329673E-03 (-0.1119202E-06)
number of electron 674.0000011 magnetization 0.0007183
augmentation part 200.2263301 magnetization 0.0015527
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.125424 electrons x Angstroem
Tr[quadrupol] -14240.495560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction -10.734501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63815E-03 rms(broyden)= 0.63760E-03
rms(prec ) = 0.82115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
24.2689 11.9815 4.0652 2.8839 2.1599 2.0756 2.0756 1.5082 1.5082 1.2586
1.2586 0.9676 0.9676 0.7938 0.7938 0.6351 0.6351 0.6286 0.6286 0.5566
0.5566 0.0589 0.4215 0.4025 0.3650 0.3650 0.1650 0.1668 0.1683 0.1726
0.1933 0.2077 0.3243 0.3196 0.3055 0.2878 0.2803 0.2438 0.2462 0.2501
0.2608 0.2566 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.91742231
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406242.31575807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82727228
PAW double counting = 61569.18824267 -59947.51319515
entropy T*S EENTRO = -0.00035948
eigenvalues EBANDS = -2526.06578733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97106524 eV
energy without entropy = -417.97070576 energy(sigma->0) = -417.97094541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4959
total energy-change (2. order) :-0.3513874E-03 (-0.1455088E-06)
number of electron 674.0000011 magnetization -0.0007971
augmentation part 200.2262782 magnetization 0.0009718
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.125443 electrons x Angstroem
Tr[quadrupol] -14240.512584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction -10.361875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51570E-03 rms(broyden)= 0.51503E-03
rms(prec ) = 0.62225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5781
24.2684 11.9657 4.4080 3.1715 2.2428 2.0869 2.0869 1.5289 1.5289 1.3277
1.3277 0.9355 0.9355 0.8398 0.8398 0.6861 0.6861 0.6284 0.6284 0.5541
0.5541 0.5443 0.0579 0.4006 0.4006 0.3585 0.3585 0.1650 0.1668 0.1683
0.1726 0.1933 0.2077 0.3196 0.3141 0.3049 0.2871 0.2741 0.2646 0.2577
0.2435 0.2462 0.2484 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.29004743
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406242.45360026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82738824
PAW double counting = 61569.13140925 -59947.45651003
entropy T*S EENTRO = -0.00036178
eigenvalues EBANDS = -2526.30088702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97141663 eV
energy without entropy = -417.97105485 energy(sigma->0) = -417.97129603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4731
total energy-change (2. order) :-0.3610708E-03 (-0.1911692E-06)
number of electron 674.0000011 magnetization 0.0001345
augmentation part 200.2262264 magnetization 0.0018568
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.125464 electrons x Angstroem
Tr[quadrupol] -14240.548039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction -9.614918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38830E-03 rms(broyden)= 0.38741E-03
rms(prec ) = 0.44845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
20.8484 11.7665 4.2105 2.9042 2.1987 2.1987 1.5769 1.5769 1.4111 1.2970
0.9501 0.8284 0.8284 0.7381 0.7381 0.5886 0.5757 0.5757 0.0493 0.4809
0.4292 0.3993 0.3747 0.3580 0.1933 0.1724 0.1649 0.1683 0.1670 0.3214
0.3118 0.3118 0.2972 0.2740 0.2324 0.2633 0.2517 0.2465 0.2465 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.03700504
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406242.61066087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82755911
PAW double counting = 61569.13865719 -59947.46438013
entropy T*S EENTRO = -0.00036074
eigenvalues EBANDS = -2526.89069484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97177770 eV
energy without entropy = -417.97141696 energy(sigma->0) = -417.97165745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3733
total energy-change (2. order) :-0.2487761E-03 (-0.9003031E-07)
number of electron 674.0000011 magnetization 0.0003888
augmentation part 200.2262218 magnetization 0.0015576
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.125248 electrons x Angstroem
Tr[quadrupol] -14240.583088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction -8.850980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49287E-03 rms(broyden)= 0.49217E-03
rms(prec ) = 0.65656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
20.9366 11.7619 4.2462 3.3331 2.2234 2.2234 1.5710 1.5710 1.4133 1.3742
1.0307 0.8334 0.8334 0.7641 0.7641 0.6918 0.5861 0.5861 0.0491 0.5341
0.4253 0.4253 0.3931 0.3699 0.3563 0.1933 0.1649 0.1671 0.1683 0.1723
0.3207 0.3111 0.3111 0.2969 0.2321 0.2741 0.2635 0.2517 0.2467 0.2467
0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.80094420
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406242.65521366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82737570
PAW double counting = 61569.22223603 -59947.54873742
entropy T*S EENTRO = -0.00036279
eigenvalues EBANDS = -2527.60936607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97202647 eV
energy without entropy = -417.97166368 energy(sigma->0) = -417.97190554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3658
total energy-change (2. order) :-0.1897882E-03 (-0.6298568E-07)
number of electron 674.0000011 magnetization 0.0002738
augmentation part 200.2261858 magnetization 0.0011260
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.125181 electrons x Angstroem
Tr[quadrupol] -14240.618597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction -8.099265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35319E-03 rms(broyden)= 0.35221E-03
rms(prec ) = 0.44337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
20.8921 11.7550 4.5918 3.6502 2.2483 2.2483 1.5581 1.5581 1.4747 1.4747
1.1831 0.9172 0.8328 0.8328 0.7593 0.7062 0.6083 0.5876 0.5876 0.0513
0.4516 0.4516 0.4046 0.3737 0.3737 0.1933 0.1649 0.1683 0.1670 0.1723
0.3379 0.3220 0.3095 0.3095 0.2901 0.2300 0.2736 0.2634 0.2518 0.2460
0.2460 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.55265997
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406242.72412333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82744428
PAW double counting = 61569.22380504 -59947.55049451
entropy T*S EENTRO = -0.00036151
eigenvalues EBANDS = -2528.29224375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97221626 eV
energy without entropy = -417.97185475 energy(sigma->0) = -417.97209576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) :-0.1641347E-03 (-0.6059027E-07)
number of electron 674.0000011 magnetization -0.0004748
augmentation part 200.2261645 magnetization 0.0001688
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.125205 electrons x Angstroem
Tr[quadrupol] -14240.635295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction -7.727286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21903E-03 rms(broyden)= 0.21745E-03
rms(prec ) = 0.23873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
20.8334 11.7456 5.5341 3.8357 2.3071 2.3071 1.8419 1.5544 1.5544 1.4475
1.3065 0.9403 0.8347 0.8347 0.7424 0.7138 0.7138 0.5918 0.5918 0.0531
0.5046 0.4260 0.4260 0.3915 0.3721 0.3545 0.1933 0.1723 0.1650 0.1683
0.1670 0.3210 0.3128 0.3128 0.2983 0.2285 0.2816 0.2724 0.2635 0.2518
0.2460 0.2460 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.92463885
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406242.77850766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82745528
PAW double counting = 61569.22170859 -59947.54856767
entropy T*S EENTRO = -0.00036458
eigenvalues EBANDS = -2528.60984074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97238039 eV
energy without entropy = -417.97201582 energy(sigma->0) = -417.97225887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3623
total energy-change (2. order) :-0.1390252E-03 (-0.5939574E-07)
number of electron 674.0000011 magnetization -0.0008244
augmentation part 200.2261639 magnetization -0.0001981
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.125087 electrons x Angstroem
Tr[quadrupol] -14240.670891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction -6.973555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20710E-03 rms(broyden)= 0.20543E-03
rms(prec ) = 0.24049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
20.8641 11.7332 6.2493 3.9497 2.4097 2.2616 1.9610 1.5572 1.5572 1.4541
1.3385 0.8574 0.8574 0.8916 0.8916 0.7683 0.6937 0.5978 0.5978 0.5487
0.0507 0.4460 0.4460 0.4102 0.3834 0.3723 0.1934 0.1650 0.1723 0.1671
0.1683 0.3483 0.3217 0.3088 0.3088 0.2942 0.2284 0.2764 0.2672 0.2644
0.2516 0.2460 0.2460 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.67837037
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406242.80954538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82739460
PAW double counting = 61569.20981530 -59947.53671744
entropy T*S EENTRO = -0.00036475
eigenvalues EBANDS = -2529.33256966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97251942 eV
energy without entropy = -417.97215467 energy(sigma->0) = -417.97239784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3190
total energy-change (2. order) :-0.7552825E-04 (-0.3669847E-07)
number of electron 674.0000011 magnetization -0.0014660
augmentation part 200.2261587 magnetization -0.0008891
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.124998 electrons x Angstroem
Tr[quadrupol] -14240.707123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction -6.222683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16556E-03 rms(broyden)= 0.16347E-03
rms(prec ) = 0.19646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
12.0539 6.6744 6.6744 3.5394 2.4789 2.1663 1.8554 1.4592 1.4592 1.0393
1.0393 0.8080 0.8080 0.7690 0.7690 0.7415 0.0591 0.5770 0.5770 0.5207
0.5207 0.4032 0.3854 0.1723 0.1649 0.1670 0.1682 0.3505 0.3247 0.3247
0.3272 0.3155 0.2953 0.2742 0.2433 0.2462 0.2462 0.2506 0.2635 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.42924318
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406242.81705515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82736149
PAW double counting = 61569.19408457 -59947.52085021
entropy T*S EENTRO = -0.00036483
eigenvalues EBANDS = -2530.07611155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97259495 eV
energy without entropy = -417.97223012 energy(sigma->0) = -417.97247334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4917393E-04 (-0.4922211E-07)
number of electron 674.0000011 magnetization -0.0010948
augmentation part 200.2261617 magnetization -0.0004949
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.124969 electrons x Angstroem
Tr[quadrupol] -14240.743580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction -5.475509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99329E-04 rms(broyden)= 0.95814E-04
rms(prec ) = 0.10041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
12.1078 7.0494 7.0494 3.5608 2.5390 2.1463 1.8634 1.5350 1.5350 1.1124
1.1124 0.8534 0.8534 0.8040 0.8040 0.7162 0.6118 0.5697 0.5697 0.0638
0.4951 0.4262 0.4027 0.3782 0.1723 0.1649 0.1670 0.1682 0.3494 0.3236
0.3236 0.3194 0.3121 0.2925 0.2738 0.2633 0.2433 0.2460 0.2460 0.2506
0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.17641774
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406242.81293354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82729672
PAW double counting = 61569.17839361 -59947.50500604
entropy T*S EENTRO = -0.00036472
eigenvalues EBANDS = -2530.82754544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97264412 eV
energy without entropy = -417.97227940 energy(sigma->0) = -417.97252255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2861
total energy-change (2. order) :-0.1942564E-04 (-0.2182302E-07)
number of electron 674.0000011 magnetization -0.0003968
augmentation part 200.2261576 magnetization 0.0000198
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.124978 electrons x Angstroem
Tr[quadrupol] -14240.780744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction -4.730165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69498E-04 rms(broyden)= 0.64380E-04
rms(prec ) = 0.70326E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
12.1573 8.4987 6.1787 3.5557 2.5865 2.1337 1.9551 1.7763 1.4638 1.1039
1.1039 0.9241 0.9241 0.8194 0.8194 0.7169 0.6324 0.5934 0.5678 0.5678
0.0615 0.4948 0.4041 0.3815 0.1723 0.1649 0.1669 0.1682 0.3447 0.3243
0.3243 0.3265 0.3176 0.2986 0.2906 0.2748 0.2629 0.2438 0.2457 0.2457
0.2482 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.92176130
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406242.81251794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82729192
PAW double counting = 61569.17605625 -59947.50259423
entropy T*S EENTRO = -0.00036481
eigenvalues EBANDS = -2531.57339357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97266355 eV
energy without entropy = -417.97229874 energy(sigma->0) = -417.97254194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2695
total energy-change (2. order) :-0.1074622E-04 (-0.1826766E-07)
number of electron 674.0000011 magnetization -0.0004901
augmentation part 200.2261468 magnetization -0.0002902
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.125001 electrons x Angstroem
Tr[quadrupol] -14240.818199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction -3.985120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56756E-04 rms(broyden)= 0.50361E-04
rms(prec ) = 0.60757E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
12.2416 9.1211 6.1752 3.5628 2.6606 2.1889 2.0449 1.8305 1.4364 1.1298
1.1298 1.0730 0.8959 0.8959 0.7445 0.7445 0.7088 0.6196 0.5814 0.5814
0.0625 0.4908 0.4908 0.4041 0.3769 0.1722 0.1649 0.1670 0.1682 0.3467
0.3261 0.3261 0.3177 0.3024 0.2915 0.2749 0.2377 0.2474 0.2474 0.2465
0.2465 0.2635 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66680623
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406242.81212033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82729709
PAW double counting = 61569.18241494 -59947.50892016
entropy T*S EENTRO = -0.00036500
eigenvalues EBANDS = -2532.31888461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97267429 eV
energy without entropy = -417.97230929 energy(sigma->0) = -417.97255263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2767
total energy-change (2. order) :-0.8892035E-05 (-0.2055194E-07)
number of electron 674.0000011 magnetization -0.0004901
augmentation part 200.2261468 magnetization -0.0002902
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.124994 electrons x Angstroem
Tr[quadrupol] -14240.836765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction -3.611936 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.03998969
Ewald energy TEWEN = 356329.04046423
-Hartree energ DENC = -406242.80093658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82724189
PAW double counting = 61569.18886694 -59947.51539153
entropy T*S EENTRO = -0.00036446
eigenvalues EBANDS = -2532.70318668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97268319 eV
energy without entropy = -417.97231873 energy(sigma->0) = -417.97256170
--------------------------------------------------------------------------------------------------------
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 -73.8338 2 -73.8366 3 -73.8467 4 -73.8528 5 -73.8189
6 -73.8185 7 -73.8264 8 -73.8233 9 -73.8603 10 -73.8323
11 -73.8510 12 -73.8311 13 -73.8444 14 -73.8494 15 -73.8513
16 -73.8312 17 -74.3627 18 -74.3640 19 -74.3461 20 -74.3346
21 -74.3669 22 -74.3615 23 -74.3455 24 -74.3618 25 -74.3322
26 -74.3582 27 -74.3559 28 -74.3635 29 -74.3701 30 -74.3715
31 -74.3662 32 -74.3326 33 -74.3624 34 -74.3516 35 -74.3616
36 -74.3625 37 -74.3629 38 -74.3521 39 -74.3565 40 -74.3657
41 -74.3349 42 -74.3491 43 -74.3456 44 -74.3341 45 -74.3267
46 -74.3525 47 -74.3745 48 -74.3537 49 -73.8417 50 -73.8596
51 -73.8636 52 -73.8707 53 -74.2050 54 -73.8180 55 -73.8513
56 -73.8661 57 -73.8723 58 -73.8480 59 -73.8520 60 -73.8396
61 -73.8687 62 -73.8383 63 -73.8158 64 -73.8649 65 -40.1092
66 -39.7046 67 -39.4979 68 -40.5859 69 -76.8459 70 -77.1372
71 -76.9360 72 -75.9697 73 -95.0980
E-fermi : -0.1943 XC(G=0): -5.1126 alpha+bet : -5.3892
Fermi energy: -0.1943499823
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4890 1.00000
2 -21.4771 1.00000
3 -21.0119 1.00000
4 -20.5770 1.00000
5 -12.6310 1.00000
6 -9.7812 1.00000
7 -9.7142 1.00000
8 -9.3437 1.00000
9 -8.4383 1.00000
10 -7.9637 1.00000
11 -7.9429 1.00000
12 -7.9406 1.00000
13 -7.9367 1.00000
14 -7.9347 1.00000
15 -7.9323 1.00000
16 -7.7110 1.00000
17 -7.3085 1.00000
18 -7.2597 1.00000
19 -7.1452 1.00000
20 -7.0105 1.00000
21 -7.0071 1.00000
22 -7.0009 1.00000
23 -6.9375 1.00000
24 -6.8688 1.00000
25 -6.8662 1.00000
26 -6.8646 1.00000
27 -6.8566 1.00000
28 -6.8545 1.00000
29 -6.8506 1.00000
30 -6.8478 1.00000
31 -6.8386 1.00000
32 -6.6240 1.00000
33 -6.4037 1.00000
34 -6.4014 1.00000
35 -6.3852 1.00000
36 -6.1165 1.00000
37 -6.1139 1.00000
38 -6.1093 1.00000
39 -6.1059 1.00000
40 -6.1028 1.00000
41 -6.1008 1.00000
42 -6.0997 1.00000
43 -6.0973 1.00000
44 -6.0946 1.00000
45 -6.0897 1.00000
46 -6.0866 1.00000
47 -6.0838 1.00000
48 -6.0834 1.00000
49 -6.0783 1.00000
50 -6.0750 1.00000
51 -6.0107 1.00000
52 -6.0069 1.00000
53 -6.0025 1.00000
54 -5.9416 1.00000
55 -5.9365 1.00000
56 -5.9291 1.00000
57 -5.9283 1.00000
58 -5.9246 1.00000
59 -5.9132 1.00000
60 -5.7642 1.00000
61 -5.7592 1.00000
62 -5.7534 1.00000
63 -5.7454 1.00000
64 -5.7362 1.00000
65 -5.7231 1.00000
66 -5.6231 1.00000
67 -5.6173 1.00000
68 -5.6138 1.00000
69 -5.6123 1.00000
70 -5.6056 1.00000
71 -5.6030 1.00000
72 -5.4772 1.00000
73 -5.2827 1.00000
74 -5.2706 1.00000
75 -5.2671 1.00000
76 -5.2662 1.00000
77 -5.2617 1.00000
78 -5.2556 1.00000
79 -5.2013 1.00000
80 -5.1773 1.00000
81 -5.1726 1.00000
82 -5.1236 1.00000
83 -5.1130 1.00000
84 -5.1120 1.00000
85 -5.1038 1.00000
86 -5.0973 1.00000
87 -5.0960 1.00000
88 -5.0692 1.00000
89 -5.0682 1.00000
90 -5.0645 1.00000
91 -5.0638 1.00000
92 -5.0578 1.00000
93 -5.0532 1.00000
94 -5.0413 1.00000
95 -4.7253 1.00000
96 -4.6733 1.00000
97 -4.6614 1.00000
98 -4.6610 1.00000
99 -4.6482 1.00000
100 -4.6419 1.00000
101 -4.6221 1.00000
102 -4.6077 1.00000
103 -4.6057 1.00000
104 -4.6032 1.00000
105 -4.6003 1.00000
106 -4.5966 1.00000
107 -4.5936 1.00000
108 -4.5908 1.00000
109 -4.5879 1.00000
110 -4.5858 1.00000
111 -4.5803 1.00000
112 -4.5748 1.00000
113 -4.5095 1.00000
114 -4.4666 1.00000
115 -4.4630 1.00000
116 -4.4609 1.00000
117 -4.4568 1.00000
118 -4.4522 1.00000
119 -4.3445 1.00000
120 -4.1934 1.00000
121 -4.1878 1.00000
122 -4.1855 1.00000
123 -4.1780 1.00000
124 -4.1745 1.00000
125 -4.1678 1.00000
126 -4.1641 1.00000
127 -4.1591 1.00000
128 -4.1437 1.00000
129 -4.1075 1.00000
130 -4.0960 1.00000
131 -4.0767 1.00000
132 -4.0514 1.00000
133 -4.0297 1.00000
134 -4.0187 1.00000
135 -4.0173 1.00000
136 -4.0082 1.00000
137 -4.0068 1.00000
138 -3.9924 1.00000
139 -3.9033 1.00000
140 -3.8866 1.00000
141 -3.8794 1.00000
142 -3.8764 1.00000
143 -3.8754 1.00000
144 -3.8669 1.00000
145 -3.8473 1.00000
146 -3.8461 1.00000
147 -3.8367 1.00000
148 -3.8277 1.00000
149 -3.7357 1.00000
150 -3.7327 1.00000
151 -3.6974 1.00000
152 -3.6522 1.00000
153 -3.6472 1.00000
154 -3.6444 1.00000
155 -3.6418 1.00000
156 -3.6287 1.00000
157 -3.6091 1.00000
158 -3.5418 1.00000
159 -3.5270 1.00000
160 -3.5233 1.00000
161 -3.4056 1.00000
162 -3.3952 1.00000
163 -3.3909 1.00000
164 -3.3879 1.00000
165 -3.3820 1.00000
166 -3.3769 1.00000
167 -3.3104 1.00000
168 -3.2924 1.00000
169 -3.2901 1.00000
170 -3.2885 1.00000
171 -3.2779 1.00000
172 -3.2761 1.00000
173 -3.2700 1.00000
174 -3.2644 1.00000
175 -3.2228 1.00000
176 -3.2183 1.00000
177 -3.2179 1.00000
178 -3.2046 1.00000
179 -3.1971 1.00000
180 -3.1956 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.79405
E6 (eV) : -19.9936
E8 (eV) : -17.8004
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65238 1353.65238 1353.65238
Ewald 391767.08737391593.46193************ -254.12589 -158.70607 117.56324
Hartree402086.67777401921.57409************ -210.80734 -138.05468 84.00756
E(xc) -2991.16320 -2991.09337 -3009.37926 -0.14137 -0.13061 0.11159
Local ************************812642.08054 462.18896 302.09757 -195.54155
n-local 304.47093 300.34816 241.77885 0.74366 1.89614 2.37239
augment 3337.36763 3339.15815 3448.99707 -0.38417 -1.48870 -0.97169
Kinetic 9876.59978 9863.19000 10141.63665 2.46568 -4.71555 -6.67437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76813 -39.71402 -26.90634 0.02813 0.01971 -0.00970
-------------------------------------------------------------------------------------
Total -68.55324 -68.53017 -5.44029 -0.03234 0.91781 0.85747
in kB -35.51449 -35.50254 -2.81838 -0.01675 0.47548 0.44422
external pressure = -24.61 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96387 6.34914 0.04082 0.001949 0.002769 0.002661
9.58000 8.75190 0.03932 0.003208 0.000086 0.009227
8.19417 6.35186 0.06029 0.003771 -0.001649 0.007007
6.80831 8.74991 0.06125 0.002270 0.004475 0.003883
12.34835 3.94881 0.03497 0.000952 -0.000050 -0.004093
10.96577 1.54920 0.04219 -0.001102 0.003198 0.001805
9.58086 3.95006 0.04663 0.001854 -0.001051 0.002226
2.64963 1.54947 0.02988 -0.000560 0.002246 0.003344
15.12468 8.75074 0.06245 -0.002426 0.001770 0.002123
13.73672 6.35213 0.04653 -0.000468 -0.002112 0.004362
12.34990 8.75114 0.04729 0.000312 0.000070 0.002626
5.42400 6.35194 0.06130 -0.001183 0.000147 0.003009
8.19513 1.54939 0.04498 0.001418 0.001157 0.006721
6.81093 3.95058 0.05646 -0.000701 0.000729 -0.002595
5.42231 1.54824 0.04562 0.001415 0.003652 -0.005275
4.03670 3.94913 0.04176 -0.001928 0.002709 -0.006750
12.34907 7.14513 2.33813 -0.001855 -0.004554 0.006922
10.96042 4.74178 2.34136 0.002697 -0.003974 -0.004038
9.57765 7.14995 2.34331 -0.002120 -0.004788 0.008367
13.73421 4.74430 2.32742 0.002266 -0.006162 0.006633
10.96344 9.54496 2.34339 0.000528 0.001289 -0.001504
4.03362 2.34268 2.33070 -0.001268 0.000873 -0.001117
8.19511 9.54543 2.33782 -0.004954 -0.000344 0.004828
12.34484 2.33681 2.33060 0.003793 0.002911 0.002990
8.18877 4.74857 2.35651 -0.008772 -0.005681 0.006146
6.80171 7.14172 2.37348 -0.002558 -0.008579 0.001513
5.41987 4.74440 2.35009 -0.006028 -0.004656 0.009083
15.12463 7.14189 2.36162 -0.002598 -0.009808 0.001789
9.57936 2.33966 2.34271 -0.006508 0.000221 0.007626
13.73386 9.54290 2.34691 -0.002458 -0.003837 0.005406
6.80739 2.34260 2.34297 -0.008098 -0.001818 0.002474
16.50839 9.53170 2.36079 -0.004588 -0.001282 0.001972
5.42182 3.12759 4.59394 -0.005677 0.000098 0.005662
4.02718 5.52892 4.60112 0.007208 0.001498 0.019057
2.62770 3.12898 4.57446 0.016989 0.001201 0.007248
12.33795 5.52990 4.58693 0.005588 -0.006050 -0.002495
6.81118 0.73970 4.60299 -0.006799 -0.012990 -0.001186
10.96108 7.93507 4.59995 -0.007566 -0.010071 0.000243
4.02930 0.73705 4.59616 -0.008285 -0.013183 -0.008588
13.73138 7.94138 4.60404 -0.003698 -0.012748 0.000409
9.57257 5.53293 4.60848 -0.008580 -0.012485 -0.005535
8.20035 3.13694 4.60549 -0.020909 -0.004381 0.000870
6.79483 5.53297 4.63509 -0.010064 0.006932 0.028312
10.95439 3.13203 4.60925 -0.001897 -0.007471 -0.008972
8.19103 7.93899 4.61114 -0.007182 -0.013696 0.005526
1.25370 0.72887 4.60129 -0.007595 -0.004688 -0.005796
5.41726 7.91421 4.65839 -0.000652 -0.015237 0.005551
9.58087 0.73347 4.60544 -0.007615 -0.009739 -0.001105
6.81087 3.89061 6.90214 -0.013750 0.015276 -0.001440
5.41426 1.51195 6.90090 -0.006826 -0.000023 -0.024833
4.00501 3.88487 6.84883 0.015410 0.014427 0.021173
8.19120 1.52208 6.91731 -0.019254 -0.011873 -0.007336
5.40771 6.29996 6.95160 -0.018527 0.006291 0.062342
15.10461 8.73946 6.91140 -0.001897 -0.012027 -0.017686
13.69745 6.32613 6.86619 0.010601 -0.015198 0.009408
12.33880 8.73055 6.90236 -0.005176 -0.015553 -0.012417
2.63492 1.51579 6.89717 0.004557 0.003143 -0.018279
12.33241 3.92252 6.90071 0.004591 -0.012543 -0.026919
10.95704 1.52706 6.91368 -0.007143 -0.015167 -0.011713
9.57305 3.92361 6.93979 -0.008482 -0.015305 -0.032066
9.57057 8.72401 6.90410 -0.009035 -0.012759 -0.012406
8.20103 6.32211 6.91639 -0.009911 -0.025825 0.038365
6.80880 8.73330 6.91959 -0.003916 -0.013316 -0.016286
10.95052 6.32654 6.90690 0.004556 -0.017173 -0.020750
8.75405 3.17395 9.23520 -0.025572 -0.029759 -0.004132
8.31907 5.66604 9.05219 -0.015132 0.044555 0.375878
5.60218 5.17108 9.48331 0.008645 0.088841 -0.014021
5.37415 6.73701 9.61185 -0.098359 -0.200516 -0.206036
8.33537 5.73305 10.07997 0.006804 -0.079458 -0.164223
5.06797 5.94949 9.10785 0.169267 0.410510 0.359199
8.82534 3.26002 10.23325 -0.088723 0.040404 -0.034769
6.46389 4.10213 10.32972 0.063910 -0.073672 -0.119047
7.83244 4.38785 10.83163 0.143838 0.071774 -0.250577
-----------------------------------------------------------------------------------
total drift: 0.000102 -0.000474 -0.001585
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7667349616 eV
energy without entropy= -455.7663705026 energy(sigma->0) = -455.76661348
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.374 0.213 7.203 7.791
2 0.375 0.213 7.203 7.790
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.201 7.791
5 0.374 0.213 7.205 7.791
6 0.375 0.212 7.205 7.792
7 0.375 0.213 7.204 7.792
8 0.373 0.212 7.204 7.790
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.376 0.213 7.202 7.792
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.374 0.213 7.204 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.272 7.196 7.833
19 0.365 0.272 7.198 7.835
20 0.364 0.272 7.200 7.837
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.197 7.835
23 0.365 0.272 7.198 7.835
24 0.365 0.272 7.196 7.833
25 0.364 0.271 7.200 7.836
26 0.365 0.272 7.196 7.833
27 0.365 0.273 7.197 7.835
28 0.365 0.273 7.196 7.835
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.197 7.835
32 0.365 0.272 7.201 7.837
33 0.366 0.273 7.198 7.837
34 0.366 0.274 7.198 7.838
35 0.366 0.273 7.198 7.837
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.271 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.271 7.200 7.836
42 0.365 0.272 7.198 7.835
43 0.365 0.273 7.197 7.835
44 0.365 0.272 7.200 7.837
45 0.365 0.271 7.202 7.837
46 0.365 0.272 7.198 7.835
47 0.366 0.273 7.192 7.831
48 0.365 0.272 7.198 7.836
49 0.373 0.215 7.215 7.803
50 0.376 0.215 7.202 7.793
51 0.376 0.215 7.213 7.803
52 0.377 0.218 7.202 7.797
53 0.356 0.241 7.164 7.761
54 0.374 0.212 7.210 7.796
55 0.374 0.212 7.211 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.376 0.214 7.203 7.792
59 0.375 0.215 7.202 7.792
60 0.378 0.219 7.209 7.805
61 0.376 0.216 7.200 7.792
62 0.381 0.222 7.216 7.819
63 0.374 0.212 7.209 7.795
64 0.375 0.216 7.201 7.793
65 1.122 0.619 0.327 2.068
66 1.101 0.616 0.307 2.024
67 1.114 0.708 0.331 2.153
68 1.162 0.606 0.343 2.111
69 0.151 0.632 0.000 0.783
70 0.147 0.639 0.000 0.786
71 0.151 0.633 0.000 0.784
72 0.152 0.630 0.000 0.782
73 0.518 0.671 0.099 1.289
--------------------------------------------------
tot 29.29 21.36 462.23 512.89
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): 5404.802
User time (sec): 4230.000
System time (sec): 1174.802
Elapsed time (sec): 5409.141
Maximum memory used (kb): 223680.
Average memory used (kb): N/A
Minor page faults: 232359
Major page faults: 0
Voluntary context switches: 3291