iterations/neb0_image05_iter53_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 12:53:54
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 10 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.408 0.911 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 0.661 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 2.80
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 5 2.77 4 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 0.661 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 2.79 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 12 2.77 10 2.77 5 2.78 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.080- 38 2.77 36 2.77 30 2.77 40 2.77 21 2.77 19 2.77 20 2.77 18 2.78
28 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 2.78 17 2.78 19 2.78
44 2.78 7 2.79 5 2.81 1 2.81
19 0.491 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 34 2.77 17 2.77 28 2.77 27 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 37 2.77 30 2.77 17 2.77 38 2.77 22 2.77
31 2.77 11 2.80 2 2.80 15 2.80
22 0.242 0.244 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 20 2.77 27 2.77 31 2.77 39 2.78
24 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 46 2.77 32 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 2.78 22 2.78 20 2.78 46 2.78
44 2.78 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 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 2.77 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 42 2.77 44 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 22 2.77 27 2.77
25 2.77 14 2.79 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 22 2.77 51 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 2.79 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 38 2.77 55 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 31 2.77 21 2.77 42 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 21 2.77 36 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.81 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 22 2.78 38 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 34 2.78
55 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 38 2.77 45 2.77 43 2.78
19 2.78 64 2.80 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 52 2.82 60 2.82
43 0.325 0.576 0.160- 47 2.75 34 2.77 33 2.77 26 2.77 41 2.78 42 2.78 27 2.78 45 2.78
25 2.78 62 2.80 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 2.78 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 2.81 32 2.81
48 0.826 0.076 0.159- 32 2.76 46 2.76 44 2.76 30 2.77 37 2.77 40 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 53 2.79 42 2.79 33 2.80 62 2.80 43 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 2.79 53 2.80 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 2.69 67 2.77 49 2.79 62 2.79 51 2.80 55 2.80 47 2.81 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 2.54 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 2.81
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 2.80 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 2.80 38 2.81
36 2.82
65 0.625 0.331 0.318- 71 1.01 60 2.54
66 0.456 0.590 0.312- 69 1.03 62 2.24
67 0.236 0.539 0.326- 70 1.02 68 1.58 53 2.77
68 0.135 0.701 0.331- 70 0.97 67 1.58 53 2.69
69 0.454 0.597 0.347- 66 1.03
70 0.147 0.620 0.313- 68 0.97 67 1.02
71 0.627 0.339 0.352- 65 1.01
72 0.369 0.428 0.355-
73 0.478 0.457 0.372-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658226810 0.661207780 0.001441000
0.408269280 0.911463360 0.001385950
0.408258280 0.661491530 0.002087940
0.158376290 0.911248400 0.002121780
0.908100770 0.411218260 0.001250820
0.908348950 0.161309100 0.001485250
0.658406230 0.411352800 0.001633480
0.158245220 0.161337660 0.001073460
0.908458670 0.911341400 0.002161500
0.908164550 0.661529100 0.001633790
0.658156430 0.911383880 0.001661980
0.158403920 0.661494230 0.002120980
0.658427450 0.161327050 0.001575620
0.408541370 0.411404490 0.001974710
0.408396960 0.161199730 0.001614150
0.158406140 0.411242150 0.001489880
0.741704490 0.744151630 0.080498590
0.741582340 0.493855810 0.080616260
0.491471980 0.744647140 0.080669840
0.991668650 0.494130160 0.080150270
0.491756310 0.994061940 0.080686310
0.241778480 0.243956850 0.080266700
0.242039940 0.994124780 0.080485890
0.991710860 0.243353760 0.080245290
0.491263420 0.494565880 0.081123450
0.241516490 0.743812300 0.081707090
0.241723490 0.494162900 0.080917500
0.992228790 0.743827480 0.081300440
0.742141560 0.243665800 0.080646130
0.741741010 0.993889100 0.080788410
0.491976530 0.243958010 0.080664070
0.992580460 0.992729250 0.081260480
0.326102530 0.325770480 0.158143240
0.075242660 0.575828340 0.158362840
0.074010250 0.325900480 0.157471110
0.824807660 0.575944830 0.157895810
0.575762910 0.077057990 0.158431600
0.575387830 0.826435760 0.158329430
0.324991210 0.076779290 0.158212820
0.824905010 0.827110300 0.158466840
0.575234920 0.576262240 0.158627990
0.576246710 0.326737190 0.158518890
0.324732570 0.576236770 0.159508350
0.824864450 0.326234860 0.158658830
0.325318920 0.826869770 0.158697160
0.075089740 0.075913090 0.158375750
0.076394280 0.824333370 0.160311480
0.825893590 0.076434600 0.158501820
0.411733850 0.405165340 0.237634120
0.409578320 0.157475760 0.237585710
0.158873500 0.404548030 0.235796500
0.659509560 0.158566840 0.238114130
0.159644310 0.656117250 0.239249710
0.907166610 0.910298080 0.237913040
0.905886180 0.658923590 0.236381580
0.658205570 0.909325370 0.237613400
0.158685460 0.157865120 0.237451710
0.908008310 0.408553500 0.237586340
0.908705920 0.159091210 0.237987980
0.659105180 0.408667310 0.238914290
0.408879430 0.908625940 0.237671520
0.410452410 0.658493910 0.238101790
0.159289780 0.909639110 0.238189760
0.658170270 0.658930710 0.237778090
0.624662080 0.330874900 0.317834840
0.455659600 0.590295870 0.311724020
0.236139270 0.538755880 0.326261940
0.134879150 0.701310260 0.330522440
0.453700260 0.596564010 0.346955600
0.147372980 0.620307890 0.313423940
0.627252040 0.339406760 0.352232430
0.369488020 0.427549750 0.355285320
0.478058780 0.456673980 0.372318190
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)
0.65822681 0.66120778 0.00144100
0.40826928 0.91146336 0.00138595
0.40825828 0.66149153 0.00208794
0.15837629 0.91124840 0.00212178
0.90810077 0.41121826 0.00125082
0.90834895 0.16130910 0.00148525
0.65840623 0.41135280 0.00163348
0.15824522 0.16133766 0.00107346
0.90845867 0.91134140 0.00216150
0.90816455 0.66152910 0.00163379
0.65815643 0.91138388 0.00166198
0.15840392 0.66149423 0.00212098
0.65842745 0.16132705 0.00157562
0.40854137 0.41140449 0.00197471
0.40839696 0.16119973 0.00161415
0.15840614 0.41124215 0.00148988
0.74170449 0.74415163 0.08049859
0.74158234 0.49385581 0.08061626
0.49147198 0.74464714 0.08066984
0.99166865 0.49413016 0.08015027
0.49175631 0.99406194 0.08068631
0.24177848 0.24395685 0.08026670
0.24203994 0.99412478 0.08048589
0.99171086 0.24335376 0.08024529
0.49126342 0.49456588 0.08112345
0.24151649 0.74381230 0.08170709
0.24172349 0.49416290 0.08091750
0.99222879 0.74382748 0.08130044
0.74214156 0.24366580 0.08064613
0.74174101 0.99388910 0.08078841
0.49197653 0.24395801 0.08066407
0.99258046 0.99272925 0.08126048
0.32610253 0.32577048 0.15814324
0.07524266 0.57582834 0.15836284
0.07401025 0.32590048 0.15747111
0.82480766 0.57594483 0.15789581
0.57576291 0.07705799 0.15843160
0.57538783 0.82643576 0.15832943
0.32499121 0.07677929 0.15821282
0.82490501 0.82711030 0.15846684
0.57523492 0.57626224 0.15862799
0.57624671 0.32673719 0.15851889
0.32473257 0.57623677 0.15950835
0.82486445 0.32623486 0.15865883
0.32531892 0.82686977 0.15869716
0.07508974 0.07591309 0.15837575
0.07639428 0.82433337 0.16031148
0.82589359 0.07643460 0.15850182
0.41173385 0.40516534 0.23763412
0.40957832 0.15747576 0.23758571
0.15887350 0.40454803 0.23579650
0.65950956 0.15856684 0.23811413
0.15964431 0.65611725 0.23924971
0.90716661 0.91029808 0.23791304
0.90588618 0.65892359 0.23638158
0.65820557 0.90932537 0.23761340
0.15868546 0.15786512 0.23745171
0.90800831 0.40855350 0.23758634
0.90870592 0.15909121 0.23798798
0.65910518 0.40866731 0.23891429
0.40887943 0.90862594 0.23767152
0.41045241 0.65849391 0.23810179
0.15928978 0.90963911 0.23818976
0.65817027 0.65893071 0.23777809
0.62466208 0.33087490 0.31783484
0.45565960 0.59029587 0.31172402
0.23613927 0.53875588 0.32626194
0.13487915 0.70131026 0.33052244
0.45370026 0.59656401 0.34695560
0.14737298 0.62030789 0.31342394
0.62725204 0.33940676 0.35223243
0.36948802 0.42754975 0.35528532
0.47805878 0.45667398 0.37231819
position of ions in cartesian coordinates (Angst):
10.96306510 6.34861027 0.04186453
9.57909033 8.75144822 0.04026519
8.19326237 6.35133471 0.06065970
6.80736052 8.74938427 0.06164283
12.34758824 3.94832691 0.03633934
10.96498119 1.54881512 0.04315010
9.57999607 3.94961870 0.04745654
2.64881570 1.54908934 0.03118660
15.12396317 8.75027721 0.06279679
13.73588064 6.35169544 0.04746554
12.34912317 8.75068509 0.04828453
5.42316744 6.35136063 0.06161959
8.19422643 1.54898747 0.04577556
6.81005630 3.95011500 0.05737009
5.42145801 1.54776500 0.04689495
4.03593251 3.94855629 0.04328461
12.34836863 7.14499863 2.33867830
10.95951234 4.74177431 2.34209690
9.57681306 7.14975628 2.34365353
13.73371469 4.74440850 2.32855877
10.96258353 9.54452145 2.34413202
4.03293570 2.34236047 2.33194134
8.19435186 9.54512481 2.33830934
12.34401657 2.33656988 2.33131933
8.18818816 4.74859208 2.35683200
6.80095405 7.14174054 2.37378815
5.41933042 4.74472285 2.35084865
15.12410917 7.14188629 2.36197398
9.57879689 2.33956594 2.34296470
13.73318036 9.54286192 2.34709827
6.80686248 2.34237160 2.34348590
16.50778228 9.53172558 2.36081305
5.42135753 3.12789698 4.59444276
4.02628255 5.52883651 4.60082267
2.62715669 3.12914517 4.57491577
12.33727927 5.52995499 4.58725433
6.81059187 0.73987506 4.60282032
10.96057057 7.93505266 4.59985203
4.02876656 0.73719911 4.59646423
13.73068146 7.94152928 4.60384413
9.57205122 5.53300261 4.60852592
8.20003953 3.13717888 4.60535630
6.79461593 5.53275806 4.63410250
10.95365451 3.13235574 4.60942190
8.19048789 7.93921982 4.61053548
1.25333263 0.72888226 4.60119774
5.41662531 7.91486649 4.65743537
9.58030957 0.73388956 4.60486038
6.81086460 3.89020958 6.90384466
5.41391199 1.51200917 6.90243823
4.00400557 3.88428245 6.85045737
8.19092259 1.52248521 6.91779011
5.40711251 6.29973336 6.95078145
15.10385465 8.74025974 6.91194796
13.69617708 6.32667854 6.86745535
12.33825673 8.73092023 6.90324270
2.63444675 1.51574762 6.89854521
12.33179118 3.92274112 6.90245654
10.95664412 1.52751997 6.91412515
9.57285838 3.92383387 6.94103669
9.57012590 8.72420463 6.90493122
8.20097131 6.32255295 6.91743160
6.80856728 8.73393262 6.91998734
10.94981543 6.32674690 6.90802734
8.75975300 3.17690725 9.23386912
8.32412650 5.66774702 9.05633506
5.60461763 5.17288395 9.47869672
5.38306883 6.73365567 9.60247452
8.33715061 5.72793079 10.07989748
5.07255417 5.95590851 9.10572183
8.83576355 3.25882621 10.23320212
6.46657620 4.10513430 10.32189595
7.83173785 4.38477164 10.81674192
--------------------------------------------------------------------------------------------------------
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) : 0.4231723E+04 (-0.2539333E+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] -14239.595517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006199 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858196
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406879.77303136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21489661
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00149032
eigenvalues EBANDS = 2477.25814166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.72322743 eV
energy without entropy = 4231.72471776 energy(sigma->0) = 4231.72372421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4335919E+04 (-0.3931999E+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] -14239.595517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006199 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858196
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406879.77303136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21489661
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00053052
eigenvalues EBANDS = -1858.66223208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.19618650 eV
energy without entropy = -104.19565598 energy(sigma->0) = -104.19600966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3226261E+03 (-0.3020276E+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] -14239.595517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006199 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858196
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406879.77303136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21489661
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00862674
eigenvalues EBANDS = -2181.29751478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.82231195 eV
energy without entropy = -426.83093868 energy(sigma->0) = -426.82518752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8490765E+01 (-0.8382667E+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] -14239.595517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006199 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858196
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406879.77303136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21489661
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01170073
eigenvalues EBANDS = -2189.79135361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.31307678 eV
energy without entropy = -435.32477751 energy(sigma->0) = -435.31697702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2982621E+00 (-0.2972374E+00)
number of electron 674.0000010 magnetization 69.7828286
augmentation part 188.6773762 magnetization 54.6277365
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14239.595517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99436E+01 rms(broyden)= 0.99432E+01
rms(prec ) = 0.10010E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858196
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406879.77303136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21489661
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01195467
eigenvalues EBANDS = -2190.08986961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.61133884 eV
energy without entropy = -435.62329351 energy(sigma->0) = -435.61532373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.5670571E+02 (-0.1141149E+02)
number of electron 674.0000011 magnetization 66.3991434
augmentation part 198.5233949 magnetization 48.1167795
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.052606 electrons x Angstroem
Tr[quadrupol] -14230.562582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 0.420838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67415E+01 rms(broyden)= 0.67414E+01
rms(prec ) = 0.69246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0673
1.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07314068
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406151.68195102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.64741664
PAW double counting = 52081.33677178 -50372.51458820
entropy T*S EENTRO = 0.00486717
eigenvalues EBANDS = -2779.28549224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.90563000 eV
energy without entropy = -378.91049716 energy(sigma->0) = -378.90725239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9894
total energy-change (2. order) :-0.1169545E+03 (-0.1579720E+02)
number of electron 674.0000010 magnetization 63.2847410
augmentation part 194.5648000 magnetization 52.7755038
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.692848 electrons x Angstroem
Tr[quadrupol] -14254.419868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014044 eV
added-field ion interaction -15.878692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89626E+01 rms(broyden)= 0.89624E+01
rms(prec ) = 0.99897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
1.4214 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.75964782
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406972.70454531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.80624697
PAW double counting = 57309.08779991 -55646.73316210
entropy T*S EENTRO = 0.00115192
eigenvalues EBANDS = -1998.59150302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.86015862 eV
energy without entropy = -495.86131054 energy(sigma->0) = -495.86054259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9835
total energy-change (2. order) : 0.1087035E+03 (-0.5831920E+01)
number of electron 674.0000011 magnetization 61.5160360
augmentation part 201.4068848 magnetization 46.5705898
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.386851 electrons x Angstroem
Tr[quadrupol] -14242.537546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004378 eV
added-field ion interaction 7.711629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36618E+01 rms(broyden)= 0.36616E+01
rms(prec ) = 0.44167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9271
1.8661 0.6007 0.3144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.35963385
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406380.36075430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.10006692
PAW double counting = 60510.07211141 -58882.37947256
entropy T*S EENTRO = -0.01058737
eigenvalues EBANDS = -2476.45183297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.15662983 eV
energy without entropy = -387.14604246 energy(sigma->0) = -387.15310070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) :-0.1397394E+03 (-0.5084736E+01)
number of electron 674.0000011 magnetization 59.4730288
augmentation part 196.6315677 magnetization 46.7731118
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -3.444722 electrons x Angstroem
Tr[quadrupol] -14237.069118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.347146 eV
added-field ion interaction -27.557394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91673E+01 rms(broyden)= 0.91670E+01
rms(prec ) = 0.12717E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8359
2.1723 0.7312 0.3130 0.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.74784394
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406300.83842292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.90458991
PAW double counting = 61308.17974449 -59684.64225772
entropy T*S EENTRO = 0.00402969
eigenvalues EBANDS = -2654.76580329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.89607071 eV
energy without entropy = -526.90010039 energy(sigma->0) = -526.89741394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) : 0.1391358E+03 (-0.3602146E+01)
number of electron 674.0000011 magnetization 58.1228911
augmentation part 201.4536968 magnetization 40.6865373
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.660822 electrons x Angstroem
Tr[quadrupol] -14243.557652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012775 eV
added-field ion interaction 11.201439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37406E+01 rms(broyden)= 0.37403E+01
rms(prec ) = 0.41215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7481
2.2401 0.7486 0.3795 0.2645 0.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.84104720
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406425.74302723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.40124558
PAW double counting = 62238.58884554 -60623.67273207
entropy T*S EENTRO = 0.00699965
eigenvalues EBANDS = -2425.69687504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76029118 eV
energy without entropy = -387.76729083 energy(sigma->0) = -387.76262440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9766
total energy-change (2. order) : 0.1260623E+02 (-0.7230035E+00)
number of electron 674.0000011 magnetization 57.3755685
augmentation part 201.3863819 magnetization 40.7842429
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.064781 electrons x Angstroem
Tr[quadrupol] -14243.028215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -0.518242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19303E+01 rms(broyden)= 0.19302E+01
rms(prec ) = 0.21527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
1.9986 0.7302 0.7302 0.3251 0.3251 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13401805
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406430.73684240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.11112695
PAW double counting = 62492.87030270 -60878.93391034
entropy T*S EENTRO = -0.00348968
eigenvalues EBANDS = -2394.10947326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.15406279 eV
energy without entropy = -375.15057311 energy(sigma->0) = -375.15289956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) :-0.4018993E+01 (-0.5589790E+00)
number of electron 674.0000011 magnetization 56.2801247
augmentation part 201.0033969 magnetization 39.9202932
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.183746 electrons x Angstroem
Tr[quadrupol] -14241.946231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000988 eV
added-field ion interaction -2.018175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14213E+01 rms(broyden)= 0.14212E+01
rms(prec ) = 0.15276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
1.9682 0.7919 0.7919 0.5151 0.2988 0.2988 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63322004
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406422.87757007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.07282457
PAW double counting = 61935.41725673 -60313.71888598
entropy T*S EENTRO = -0.00695853
eigenvalues EBANDS = -2409.20714819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.17305624 eV
energy without entropy = -379.16609771 energy(sigma->0) = -379.17073673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) :-0.2689650E+01 (-0.1829937E+00)
number of electron 674.0000011 magnetization 54.2250376
augmentation part 200.8227143 magnetization 38.4337236
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.128249 electrons x Angstroem
Tr[quadrupol] -14242.723917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction -1.025974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12868E+01 rms(broyden)= 0.12867E+01
rms(prec ) = 0.13567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
2.0572 0.8981 0.7496 0.7496 0.3334 0.3334 0.1070 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62592771
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406448.51593358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.76105619
PAW double counting = 61914.88018305 -60292.22669685
entropy T*S EENTRO = -0.00709224
eigenvalues EBANDS = -2385.89435605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.86270658 eV
energy without entropy = -381.85561434 energy(sigma->0) = -381.86034250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) :-0.1464337E+01 (-0.7019685E-01)
number of electron 674.0000011 magnetization 52.2285308
augmentation part 200.6052463 magnetization 36.3974312
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.088444 electrons x Angstroem
Tr[quadrupol] -14244.118571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction -0.179776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10521E+01 rms(broyden)= 0.10521E+01
rms(prec ) = 0.11077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6870
2.1358 1.0239 0.7728 0.7728 0.5210 0.1070 0.3048 0.3048 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47237854
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406498.73543229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.33561616
PAW double counting = 62080.86796121 -60459.45883022
entropy T*S EENTRO = -0.00904521
eigenvalues EBANDS = -2335.31389723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32704384 eV
energy without entropy = -383.31799863 energy(sigma->0) = -383.32402877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.2069443E+01 (-0.5341884E-01)
number of electron 674.0000011 magnetization 48.8652954
augmentation part 200.4957881 magnetization 33.0150595
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.092832 electrons x Angstroem
Tr[quadrupol] -14245.182740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction 0.365259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88190E+00 rms(broyden)= 0.88188E+00
rms(prec ) = 0.91738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
2.1500 1.0093 1.0093 0.7296 0.7296 0.1070 0.3103 0.3103 0.3202 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01738996
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406532.88598199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74587759
PAW double counting = 62151.92511599 -60531.35754602
entropy T*S EENTRO = -0.00351650
eigenvalues EBANDS = -2301.35203092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.39648671 eV
energy without entropy = -385.39297021 energy(sigma->0) = -385.39531454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11305
total energy-change (2. order) :-0.4779008E+01 (-0.1159897E+00)
number of electron 674.0000011 magnetization 44.6466517
augmentation part 200.3786035 magnetization 29.7143904
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.105956 electrons x Angstroem
Tr[quadrupol] -14246.187764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction 0.733027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82007E+00 rms(broyden)= 0.82005E+00
rms(prec ) = 0.86358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
1.8921 1.8921 1.1933 0.6251 0.6251 0.5974 0.1070 0.3163 0.3163 0.2673
0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38508133
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406566.64041555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.90958440
PAW double counting = 62069.42038453 -60448.53001745
entropy T*S EENTRO = -0.00687448
eigenvalues EBANDS = -2270.22744302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.17549504 eV
energy without entropy = -390.16862056 energy(sigma->0) = -390.17320355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11802
total energy-change (2. order) :-0.5348810E+01 (-0.1816964E+00)
number of electron 674.0000011 magnetization 39.0187385
augmentation part 200.2333190 magnetization 24.9845268
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.192227 electrons x Angstroem
Tr[quadrupol] -14246.670311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001081 eV
added-field ion interaction -6.699596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73702E+00 rms(broyden)= 0.73699E+00
rms(prec ) = 0.80069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8280
2.5978 2.5978 1.1092 0.6715 0.6715 0.7411 0.1070 0.3172 0.3172 0.3408
0.2570 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.95170647
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406595.11823044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.81751911
PAW double counting = 61857.91221048 -60235.37264269
entropy T*S EENTRO = -0.01083320
eigenvalues EBANDS = -2238.21824017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.52430525 eV
energy without entropy = -395.51347205 energy(sigma->0) = -395.52069418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12490
total energy-change (2. order) :-0.6025965E+01 (-0.3064496E+00)
number of electron 674.0000011 magnetization 36.9399698
augmentation part 200.1070524 magnetization 25.0772654
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.255238 electrons x Angstroem
Tr[quadrupol] -14247.285365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001906 eV
added-field ion interaction -11.941802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79140E+00 rms(broyden)= 0.79139E+00
rms(prec ) = 0.84360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8205
3.0177 2.5820 1.0222 0.8795 0.6611 0.6611 0.1070 0.3349 0.3349 0.3553
0.2704 0.2361 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.70867559
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406616.19294095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.41299881
PAW double counting = 61611.09361442 -59986.32766254
entropy T*S EENTRO = -0.01729506
eigenvalues EBANDS = -2216.74186570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.55027024 eV
energy without entropy = -401.53297518 energy(sigma->0) = -401.54450522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10860
total energy-change (2. order) :-0.1209294E+01 (-0.4556927E-01)
number of electron 674.0000011 magnetization 34.8945676
augmentation part 200.0947200 magnetization 23.7971480
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.270537 electrons x Angstroem
Tr[quadrupol] -14247.414293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002141 eV
added-field ion interaction -14.271992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67403E+00 rms(broyden)= 0.67402E+00
rms(prec ) = 0.71291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8210
3.4926 2.4416 0.9888 0.9888 0.6322 0.6322 0.4554 0.4554 0.1070 0.3007
0.3007 0.2742 0.2120 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.37825012
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406619.36539150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.73213841
PAW double counting = 61582.68100907 -59957.69165384
entropy T*S EENTRO = -0.02125693
eigenvalues EBANDS = -2211.98686475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75956423 eV
energy without entropy = -402.73830730 energy(sigma->0) = -402.75247859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11170
total energy-change (2. order) :-0.1939904E+01 (-0.4617627E-01)
number of electron 674.0000011 magnetization 28.2063923
augmentation part 200.0714036 magnetization 17.9755888
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.279753 electrons x Angstroem
Tr[quadrupol] -14247.492981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002290 eV
added-field ion interaction -15.592836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65415E+00 rms(broyden)= 0.65415E+00
rms(prec ) = 0.70050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9334
4.9741 2.2891 1.0934 1.0934 0.7173 0.7173 0.7420 0.6382 0.1070 0.3136
0.3136 0.3389 0.2592 0.2089 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.05725777
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406617.21079343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.30789196
PAW double counting = 61581.52084294 -59956.59298504
entropy T*S EENTRO = -0.01324456
eigenvalues EBANDS = -2213.28264290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.69946807 eV
energy without entropy = -404.68622350 energy(sigma->0) = -404.69505321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13447
total energy-change (2. order) :-0.4242559E+01 (-0.2649149E+00)
number of electron 674.0000011 magnetization 21.8448756
augmentation part 200.0281187 magnetization 13.7798876
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.286499 electrons x Angstroem
Tr[quadrupol] -14247.728604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002401 eV
added-field ion interaction -15.114055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56764E+00 rms(broyden)= 0.56763E+00
rms(prec ) = 0.60567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
7.9853 2.1573 1.3916 1.3916 0.9347 0.7076 0.7076 0.5897 0.1070 0.3830
0.3152 0.3152 0.2886 0.2631 0.2078 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.53592642
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406605.37970680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.04773501
PAW double counting = 61559.01251390 -59934.24072836
entropy T*S EENTRO = -0.01570468
eigenvalues EBANDS = -2226.41626769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.94202701 eV
energy without entropy = -408.92632233 energy(sigma->0) = -408.93679212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13000
total energy-change (2. order) :-0.2904714E+01 (-0.1609718E+00)
number of electron 674.0000011 magnetization 19.7012628
augmentation part 200.0042689 magnetization 14.7313360
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.244853 electrons x Angstroem
Tr[quadrupol] -14247.820369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001754 eV
added-field ion interaction -10.725407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58970E+00 rms(broyden)= 0.58968E+00
rms(prec ) = 0.60153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
8.8080 2.1568 1.4740 1.4740 0.9034 0.7151 0.7151 0.6042 0.1070 0.3894
0.3177 0.3177 0.2722 0.2722 0.2066 0.2035 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.92522233
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406583.59837765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.44515075
PAW double counting = 61545.15647967 -59920.75790967
entropy T*S EENTRO = -0.02837120
eigenvalues EBANDS = -2252.50314051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84674109 eV
energy without entropy = -411.81836989 energy(sigma->0) = -411.83728402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10651
total energy-change (2. order) :-0.1648110E+01 (-0.1629975E-01)
number of electron 674.0000011 magnetization 18.7755849
augmentation part 200.0059300 magnetization 14.8069683
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.230827 electrons x Angstroem
Tr[quadrupol] -14247.716692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001559 eV
added-field ion interaction -8.733603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56718E+00 rms(broyden)= 0.56717E+00
rms(prec ) = 0.57542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
8.9390 2.1635 1.4838 1.4838 0.8965 0.7170 0.7170 0.6065 0.3859 0.3171
0.3171 0.1070 0.2697 0.2697 0.2073 0.1972 0.1443 0.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.91722187
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406569.90056994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76285788
PAW double counting = 61529.37836383 -59905.10767457
entropy T*S EENTRO = -0.02035106
eigenvalues EBANDS = -2268.03890452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.49485131 eV
energy without entropy = -413.47450025 energy(sigma->0) = -413.48806762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) :-0.5819586E+00 (-0.4592962E-02)
number of electron 674.0000011 magnetization 17.2072135
augmentation part 200.0173331 magnetization 13.6458911
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.229533 electrons x Angstroem
Tr[quadrupol] -14247.583441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001541 eV
added-field ion interaction -8.684646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56022E+00 rms(broyden)= 0.56022E+00
rms(prec ) = 0.56999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0852
9.4155 2.1810 1.4982 1.4982 0.9035 0.7214 0.7214 0.6066 0.4114 0.4114
0.1070 0.3856 0.3156 0.3156 0.2860 0.2638 0.2078 0.1960 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.96619547
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406563.42842034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17240966
PAW double counting = 61515.56651606 -59891.28506533
entropy T*S EENTRO = -0.01629995
eigenvalues EBANDS = -2274.56635062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07680986 eV
energy without entropy = -414.06050991 energy(sigma->0) = -414.07137655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10972
total energy-change (2. order) :-0.3398678E+00 (-0.5483372E-02)
number of electron 674.0000011 magnetization 13.4104392
augmentation part 200.0207941 magnetization 10.4880148
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.226414 electrons x Angstroem
Tr[quadrupol] -14247.411285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001500 eV
added-field ion interaction -8.566612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56036E+00 rms(broyden)= 0.56036E+00
rms(prec ) = 0.57276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
10.7429 2.1922 1.5223 1.5223 0.9427 0.8296 0.8296 0.7148 0.7148 0.6043
0.4054 0.1070 0.3176 0.3176 0.2905 0.2905 0.2517 0.2078 0.1946 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.08427121
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406554.55544150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82044234
PAW double counting = 61496.93906218 -59872.65421319
entropy T*S EENTRO = -0.00773303
eigenvalues EBANDS = -2283.55727084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41667763 eV
energy without entropy = -414.40894460 energy(sigma->0) = -414.41409996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12416
total energy-change (2. order) :-0.5403525E+00 (-0.1819367E-01)
number of electron 674.0000011 magnetization 9.3787137
augmentation part 200.0380193 magnetization 7.5211343
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.207871 electrons x Angstroem
Tr[quadrupol] -14247.024504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001264 eV
added-field ion interaction -7.865021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47803E+00 rms(broyden)= 0.47802E+00
rms(prec ) = 0.48990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
12.9981 2.1368 1.6473 1.6473 1.1848 1.1848 0.8880 0.7051 0.7051 0.5605
0.5605 0.1070 0.3742 0.3135 0.3135 0.3285 0.2578 0.2570 0.2078 0.1949
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.78609845
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406534.81944517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19663169
PAW double counting = 61470.53333064 -59846.36739022
entropy T*S EENTRO = 0.01300709
eigenvalues EBANDS = -2303.81346780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95703012 eV
energy without entropy = -414.97003721 energy(sigma->0) = -414.96136582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11985
total energy-change (2. order) :-0.4903845E+00 (-0.1085310E-01)
number of electron 674.0000011 magnetization 7.3153125
augmentation part 200.0460486 magnetization 5.9438880
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.161278 electrons x Angstroem
Tr[quadrupol] -14246.417843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000761 eV
added-field ion interaction -4.658571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37098E+00 rms(broyden)= 0.37098E+00
rms(prec ) = 0.38495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
14.5583 2.0822 1.8787 1.8787 1.1597 1.1597 0.7120 0.7120 0.7317 0.6145
0.6145 0.4670 0.1070 0.3655 0.3141 0.3141 0.2907 0.2618 0.2418 0.2078
0.1948 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.99305173
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406508.15271567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54373575
PAW double counting = 61481.03211082 -59857.21140429
entropy T*S EENTRO = 0.01160129
eigenvalues EBANDS = -2333.17799947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44741466 eV
energy without entropy = -415.45901595 energy(sigma->0) = -415.45128175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11029
total energy-change (2. order) :-0.9154132E-01 (-0.4891671E-02)
number of electron 674.0000011 magnetization 5.6932306
augmentation part 200.0643607 magnetization 4.6007183
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.135767 electrons x Angstroem
Tr[quadrupol] -14245.815226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000539 eV
added-field ion interaction -3.516578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31876E+00 rms(broyden)= 0.31876E+00
rms(prec ) = 0.33639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
16.6875 2.0054 2.0054 1.9888 1.2215 1.2215 0.8160 0.8160 0.7135 0.7135
0.6574 0.5656 0.1070 0.3788 0.3146 0.3146 0.3051 0.2660 0.2523 0.2079
0.1950 0.1875 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.13526577
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406485.01058766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26304517
PAW double counting = 61513.26773525 -59889.91731245
entropy T*S EENTRO = 0.00691511
eigenvalues EBANDS = -2356.79822236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53895598 eV
energy without entropy = -415.54587109 energy(sigma->0) = -415.54126102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10815
total energy-change (2. order) :-0.3685481E+00 (-0.4259937E-02)
number of electron 674.0000011 magnetization 4.7201608
augmentation part 200.1099365 magnetization 3.8759041
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.115270 electrons x Angstroem
Tr[quadrupol] -14245.041553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction -2.297836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21774E+00 rms(broyden)= 0.21773E+00
rms(prec ) = 0.23607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
19.6115 2.0503 2.0503 1.8533 1.5448 1.5448 0.9182 0.9182 0.6982 0.6982
0.6371 0.6371 0.4391 0.1070 0.3630 0.3144 0.3144 0.3132 0.2601 0.2530
0.2078 0.1948 0.1656 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35415806
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406453.80197544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62831253
PAW double counting = 61568.69000244 -59946.10747500
entropy T*S EENTRO = 0.00554144
eigenvalues EBANDS = -2388.19027329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90750405 eV
energy without entropy = -415.91304549 energy(sigma->0) = -415.90935119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10654
total energy-change (2. order) :-0.6472898E+00 (-0.3891204E-02)
number of electron 674.0000011 magnetization 4.4152776
augmentation part 200.1848999 magnetization 3.6707580
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.096693 electrons x Angstroem
Tr[quadrupol] -14244.159724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction -1.062028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15724E+00 rms(broyden)= 0.15724E+00
rms(prec ) = 0.17640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
21.0392 2.2681 2.2681 1.7979 1.7979 1.5731 0.9172 0.9172 0.6981 0.6981
0.6710 0.6710 0.5724 0.1070 0.3900 0.3145 0.3145 0.3254 0.3035 0.2613
0.2509 0.2078 0.1948 0.1657 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59008204
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406418.46088142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71108808
PAW double counting = 61625.06040508 -60003.28757725
entropy T*S EENTRO = 0.00465820
eigenvalues EBANDS = -2423.68677377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55479385 eV
energy without entropy = -416.55945205 energy(sigma->0) = -416.55634658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) :-0.3502468E+00 (-0.2008809E-02)
number of electron 674.0000011 magnetization 3.8028896
augmentation part 200.2098974 magnetization 3.0961696
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.049670 electrons x Angstroem
Tr[quadrupol] -14243.541596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -2.323892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12804E+00 rms(broyden)= 0.12804E+00
rms(prec ) = 0.13427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
21.8067 2.3298 2.3298 1.9468 1.9468 1.4286 0.9295 0.9295 0.7044 0.7044
0.7119 0.7119 0.5833 0.4170 0.1070 0.3527 0.3144 0.3144 0.3081 0.2702
0.2600 0.2525 0.2078 0.1948 0.1657 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32841921
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406400.85192467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25060370
PAW double counting = 61644.53701658 -60023.01359133
entropy T*S EENTRO = 0.00414264
eigenvalues EBANDS = -2439.67391201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90504069 eV
energy without entropy = -416.90918333 energy(sigma->0) = -416.90642157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) :-0.1796369E+00 (-0.1133832E-02)
number of electron 674.0000011 magnetization 3.1238779
augmentation part 200.2238198 magnetization 2.5513304
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.015607 electrons x Angstroem
Tr[quadrupol] -14243.138778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.963035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10490E+00 rms(broyden)= 0.10490E+00
rms(prec ) = 0.11122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
22.3825 2.3960 2.3960 1.9366 1.9366 1.4083 0.9560 0.9560 0.7107 0.7107
0.7480 0.7480 0.5725 0.4927 0.1070 0.3830 0.3147 0.3147 0.3170 0.3068
0.2605 0.2538 0.2078 0.1949 0.2173 0.1657 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68934125
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406385.91143493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97432672
PAW double counting = 61658.26627826 -60036.95130771
entropy T*S EENTRO = 0.00317400
eigenvalues EBANDS = -2455.66926038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08467759 eV
energy without entropy = -417.08785159 energy(sigma->0) = -417.08573559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10447
total energy-change (2. order) :-0.8841060E-01 (-0.7083194E-03)
number of electron 674.0000011 magnetization 2.0010139
augmentation part 200.2352616 magnetization 1.5647551
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.002269 electrons x Angstroem
Tr[quadrupol] -14242.795540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.153537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87337E-01 rms(broyden)= 0.87336E-01
rms(prec ) = 0.90680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
22.9536 2.5997 2.5997 1.7836 1.7836 1.4127 1.0604 1.0604 0.8097 0.8097
0.7065 0.7065 0.5896 0.5896 0.4156 0.1070 0.3143 0.3143 0.3418 0.3093
0.2789 0.2616 0.2507 0.2078 0.1949 0.1657 0.1702 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49884575
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406374.41078754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81433684
PAW double counting = 61663.63622069 -60042.44173722
entropy T*S EENTRO = 0.00115798
eigenvalues EBANDS = -2467.78532989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17308819 eV
energy without entropy = -417.17424617 energy(sigma->0) = -417.17347418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.9553797E-01 (-0.1022612E-02)
number of electron 674.0000011 magnetization 1.3392954
augmentation part 200.2428112 magnetization 1.1422220
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.003374 electrons x Angstroem
Tr[quadrupol] -14242.234743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.228357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90197E-01 rms(broyden)= 0.90194E-01
rms(prec ) = 0.10237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
23.1085 2.6380 2.6380 1.6602 1.6602 1.5026 1.1621 1.1621 0.8076 0.8076
0.7044 0.7044 0.6572 0.5297 0.5297 0.1070 0.3689 0.3579 0.3143 0.3143
0.3098 0.2693 0.2602 0.2524 0.2078 0.1948 0.1715 0.1658 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42402587
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406356.96455581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63883472
PAW double counting = 61661.58877556 -60040.42472838
entropy T*S EENTRO = -0.00084063
eigenvalues EBANDS = -2485.04434269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26862616 eV
energy without entropy = -417.26778553 energy(sigma->0) = -417.26834595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11090
total energy-change (2. order) :-0.4616062E-01 (-0.8943361E-03)
number of electron 674.0000011 magnetization 0.6252030
augmentation part 200.2373324 magnetization 0.5622651
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.008633 electrons x Angstroem
Tr[quadrupol] -14241.842880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.558474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58022E-01 rms(broyden)= 0.58020E-01
rms(prec ) = 0.63319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
23.5600 2.7466 2.7466 2.0144 1.4114 1.4114 1.4656 1.0789 1.0789 0.7055
0.7055 0.7795 0.7795 0.5976 0.5976 0.4539 0.1070 0.3680 0.3143 0.3143
0.3258 0.3059 0.2626 0.2550 0.2506 0.2078 0.1948 0.1716 0.1658 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09390666
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406345.75541780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59042910
PAW double counting = 61645.56051407 -60024.15351067
entropy T*S EENTRO = -0.00070674
eigenvalues EBANDS = -2496.16420659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31478678 eV
energy without entropy = -417.31408004 energy(sigma->0) = -417.31455120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11490
total energy-change (2. order) :-0.1352285E+00 (-0.1135334E-02)
number of electron 674.0000011 magnetization -0.1704156
augmentation part 200.2323087 magnetization -0.0941514
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.005251 electrons x Angstroem
Tr[quadrupol] -14241.456031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.324044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56184E-01 rms(broyden)= 0.56181E-01
rms(prec ) = 0.61483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
24.0273 2.8330 2.8330 2.1780 1.5904 1.5904 1.6668 1.0733 1.0733 0.8067
0.8067 0.7066 0.7066 0.6291 0.5241 0.5241 0.1070 0.3968 0.3624 0.3144
0.3144 0.3055 0.3055 0.2594 0.2512 0.2512 0.2078 0.1948 0.1715 0.1658
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32833803
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406333.55493758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45539207
PAW double counting = 61633.64109950 -60012.02781114
entropy T*S EENTRO = -0.00070000
eigenvalues EBANDS = -2508.80560135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45001528 eV
energy without entropy = -417.44931528 energy(sigma->0) = -417.44978195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11799
total energy-change (2. order) :-0.1023195E+00 (-0.1351478E-02)
number of electron 674.0000011 magnetization -0.4918803
augmentation part 200.2323883 magnetization -0.2676599
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.011459 electrons x Angstroem
Tr[quadrupol] -14241.009713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.672910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68784E-01 rms(broyden)= 0.68783E-01
rms(prec ) = 0.75507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
24.2481 3.8438 2.2344 2.2344 1.7752 1.6334 1.6334 1.1215 1.1215 0.8246
0.8246 0.7061 0.7061 0.6213 0.5676 0.5676 0.4496 0.1070 0.3672 0.3144
0.3144 0.3268 0.3115 0.2598 0.2598 0.2525 0.2078 0.1948 0.2266 0.1715
0.1658 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97946984
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406319.98707362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33022667
PAW double counting = 61632.02470743 -60010.34455907
entropy T*S EENTRO = -0.00014276
eigenvalues EBANDS = -2522.06916843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55233475 eV
energy without entropy = -417.55219199 energy(sigma->0) = -417.55228717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11250
total energy-change (2. order) :-0.5044694E-01 (-0.6023912E-03)
number of electron 674.0000011 magnetization -0.5144966
augmentation part 200.2322946 magnetization -0.2415091
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.022281 electrons x Angstroem
Tr[quadrupol] -14240.763654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.241916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57647E-01 rms(broyden)= 0.57646E-01
rms(prec ) = 0.60495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
24.3540 4.9436 2.3294 2.3294 1.7070 1.4654 1.4654 1.3223 1.3223 0.8785
0.8785 0.7044 0.7044 0.6449 0.6449 0.5308 0.5308 0.1070 0.3771 0.3675
0.3144 0.3144 0.3039 0.3039 0.2606 0.2511 0.2511 0.2078 0.1948 0.1658
0.1669 0.1714 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.41045316
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406312.95612678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26771961
PAW double counting = 61633.52683455 -60011.83151595
entropy T*S EENTRO = 0.00026590
eigenvalues EBANDS = -2528.53461737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60278169 eV
energy without entropy = -417.60304759 energy(sigma->0) = -417.60287032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11715
total energy-change (2. order) :-0.7630287E-01 (-0.7814163E-03)
number of electron 674.0000011 magnetization -0.3133708
augmentation part 200.2304687 magnetization -0.0645751
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.040527 electrons x Angstroem
Tr[quadrupol] -14240.550144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -2.137949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42631E-01 rms(broyden)= 0.42631E-01
rms(prec ) = 0.43775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
24.3203 5.4476 2.4682 2.4682 1.5736 1.4286 1.4286 1.4052 1.4052 0.9061
0.9061 0.7042 0.7042 0.6869 0.6869 0.5491 0.4639 0.4639 0.1070 0.3797
0.3144 0.3144 0.3471 0.3078 0.2887 0.2607 0.2518 0.2482 0.2078 0.1948
0.1715 0.1678 0.1659 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.51438661
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406307.63166491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19976720
PAW double counting = 61634.56359397 -60012.82421788
entropy T*S EENTRO = 0.00020290
eigenvalues EBANDS = -2533.01535764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67908456 eV
energy without entropy = -417.67928745 energy(sigma->0) = -417.67915219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11288
total energy-change (2. order) :-0.3477202E-01 (-0.3650912E-03)
number of electron 674.0000011 magnetization -0.2055733
augmentation part 200.2269049 magnetization -0.0270056
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.055400 electrons x Angstroem
Tr[quadrupol] -14240.470862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -2.757295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26597E-01 rms(broyden)= 0.26596E-01
rms(prec ) = 0.27133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
24.4125 6.0910 2.5723 2.5723 1.5127 1.4841 1.4841 1.4243 1.4243 0.8934
0.8934 0.8162 0.8162 0.7053 0.7053 0.6043 0.5425 0.5425 0.1070 0.3929
0.3729 0.3144 0.3144 0.3124 0.3124 0.2718 0.2608 0.2507 0.2473 0.2078
0.1948 0.1715 0.1675 0.1657 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.89499863
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406306.14200380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18630572
PAW double counting = 61634.05780902 -60012.26592202
entropy T*S EENTRO = 0.00002890
eigenvalues EBANDS = -2533.95927822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71385658 eV
energy without entropy = -417.71388548 energy(sigma->0) = -417.71386621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11576
total energy-change (2. order) :-0.5802931E-01 (-0.3971094E-03)
number of electron 674.0000011 magnetization -0.2163248
augmentation part 200.2259357 magnetization -0.0947685
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.069636 electrons x Angstroem
Tr[quadrupol] -14240.387851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -3.258038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22290E-01 rms(broyden)= 0.22290E-01
rms(prec ) = 0.23229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
24.5234 7.3534 2.6516 2.6516 1.4777 1.4777 1.6390 1.5326 1.5326 0.9412
0.9412 0.7050 0.7050 0.8111 0.8111 0.6231 0.6231 0.5666 0.5666 0.1070
0.3881 0.3616 0.3144 0.3144 0.3095 0.3095 0.2686 0.2606 0.2518 0.2463
0.2078 0.1948 0.1715 0.1675 0.1658 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.39420361
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406304.19013495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13787823
PAW double counting = 61634.56163800 -60012.76235250
entropy T*S EENTRO = -0.00018412
eigenvalues EBANDS = -2535.42713935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77188589 eV
energy without entropy = -417.77170176 energy(sigma->0) = -417.77182451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.6177632E-01 (-0.2180207E-03)
number of electron 674.0000011 magnetization -0.1433248
augmentation part 200.2279043 magnetization -0.0416311
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.079293 electrons x Angstroem
Tr[quadrupol] -14240.305063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction -3.473303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17179E-01 rms(broyden)= 0.17179E-01
rms(prec ) = 0.18449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5999
24.5013 9.0009 2.7867 2.7867 1.9555 1.5511 1.5511 1.4618 1.4618 1.0204
1.0204 0.7048 0.7048 0.8096 0.8096 0.8060 0.6358 0.5388 0.5388 0.1070
0.3968 0.3708 0.3144 0.3144 0.3364 0.3060 0.3060 0.2665 0.2601 0.2517
0.2464 0.2078 0.1948 0.1715 0.1675 0.1658 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17889600
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406301.62109841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06663644
PAW double counting = 61638.50489616 -60016.76945052
entropy T*S EENTRO = -0.00022536
eigenvalues EBANDS = -2537.70752172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83366221 eV
energy without entropy = -417.83343685 energy(sigma->0) = -417.83358709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11617
total energy-change (2. order) :-0.9528672E-01 (-0.2234184E-03)
number of electron 674.0000011 magnetization -0.0667186
augmentation part 200.2295315 magnetization -0.0037315
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.089462 electrons x Angstroem
Tr[quadrupol] -14240.252026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -3.651827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11327E-01 rms(broyden)= 0.11327E-01
rms(prec ) = 0.11934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6178
24.3881 10.2683 2.8755 2.8755 2.1243 1.5728 1.5728 1.5229 1.5229 1.0475
1.0475 0.9042 0.7047 0.7047 0.7952 0.7952 0.6389 0.5647 0.5647 0.4947
0.1070 0.3862 0.3665 0.3144 0.3144 0.3122 0.3122 0.2833 0.2635 0.2583
0.2525 0.2458 0.2078 0.1948 0.1715 0.1675 0.1658 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.00032187
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406300.09017725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97123770
PAW double counting = 61641.48493753 -60019.79681334
entropy T*S EENTRO = -0.00034726
eigenvalues EBANDS = -2539.01231339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92894894 eV
energy without entropy = -417.92860168 energy(sigma->0) = -417.92883318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10900
total energy-change (2. order) :-0.2976952E-01 (-0.5817901E-04)
number of electron 674.0000011 magnetization -0.0470387
augmentation part 200.2298292 magnetization -0.0124442
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.096172 electrons x Angstroem
Tr[quadrupol] -14240.261571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction -3.638768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81146E-02 rms(broyden)= 0.81141E-02
rms(prec ) = 0.90149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6261
24.3491 11.2193 2.9737 2.9737 2.3087 1.5755 1.5755 1.5573 1.5573 1.0758
1.0758 0.9332 0.8214 0.8214 0.7048 0.7048 0.6488 0.5811 0.5568 0.5568
0.1070 0.4043 0.3709 0.3584 0.3144 0.3144 0.3096 0.3096 0.2078 0.2715
0.2607 0.2562 0.2513 0.2461 0.1948 0.1715 0.1675 0.1658 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.01334488
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406300.28658762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94733679
PAW double counting = 61641.59528896 -60019.91273183
entropy T*S EENTRO = -0.00031152
eigenvalues EBANDS = -2538.82926330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.95871846 eV
energy without entropy = -417.95840693 energy(sigma->0) = -417.95861462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) :-0.6795644E-02 (-0.2285359E-04)
number of electron 674.0000011 magnetization -0.0337840
augmentation part 200.2310425 magnetization -0.0108015
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.102064 electrons x Angstroem
Tr[quadrupol] -14240.271638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction -3.557184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45089E-02 rms(broyden)= 0.45083E-02
rms(prec ) = 0.49217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6160
24.3103 11.6360 2.9528 2.9528 2.3402 1.5658 1.5658 1.6355 1.6355 1.0765
1.0765 0.9920 0.8451 0.8451 0.7048 0.7048 0.7227 0.5926 0.5926 0.5543
0.5543 0.1070 0.3869 0.3719 0.3144 0.3144 0.3294 0.3057 0.3057 0.2078
0.1948 0.2691 0.2606 0.2504 0.2504 0.2447 0.1715 0.1675 0.1658 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09489460
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406300.34774436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93905405
PAW double counting = 61642.43680580 -60020.77962486
entropy T*S EENTRO = -0.00041153
eigenvalues EBANDS = -2538.82269299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96551410 eV
energy without entropy = -417.96510257 energy(sigma->0) = -417.96537692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8661
total energy-change (2. order) :-0.1182164E-02 (-0.7153764E-05)
number of electron 674.0000011 magnetization -0.0137230
augmentation part 200.2309968 magnetization 0.0036115
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.105425 electrons x Angstroem
Tr[quadrupol] -14240.294093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -3.359768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36637E-02 rms(broyden)= 0.36634E-02
rms(prec ) = 0.45033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6013
24.2803 11.8377 2.8848 2.8848 2.1933 2.1933 1.5564 1.5564 1.3358 1.3358
1.0699 1.0699 0.8456 0.8456 0.8404 0.7048 0.7048 0.6406 0.6406 0.5492
0.5492 0.1070 0.3889 0.3889 0.3550 0.3144 0.3144 0.3121 0.3121 0.2990
0.2078 0.1948 0.2668 0.2605 0.2521 0.2470 0.2431 0.1715 0.1675 0.1658
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29229043
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406300.74221536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93964707
PAW double counting = 61642.23339393 -60020.57848193
entropy T*S EENTRO = -0.00039122
eigenvalues EBANDS = -2538.62514437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96669627 eV
energy without entropy = -417.96630504 energy(sigma->0) = -417.96656586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7937
total energy-change (2. order) :-0.4176373E-03 (-0.3477155E-05)
number of electron 674.0000011 magnetization -0.0030126
augmentation part 200.2304195 magnetization 0.0076028
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.108097 electrons x Angstroem
Tr[quadrupol] -14240.322728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -3.122420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24150E-02 rms(broyden)= 0.24148E-02
rms(prec ) = 0.28496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5879
24.2680 11.9269 2.9689 2.9689 2.2236 2.2236 1.5414 1.5414 1.3983 1.3983
1.0250 1.0250 0.8814 0.8814 0.8690 0.7048 0.7048 0.7147 0.7147 0.5474
0.5474 0.5124 0.1070 0.3994 0.3710 0.3144 0.3144 0.3511 0.3099 0.3099
0.2078 0.1948 0.2857 0.2663 0.2606 0.2515 0.2473 0.2425 0.1715 0.1675
0.1658 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.52962132
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406301.35772254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94284486
PAW double counting = 61641.53219369 -60019.87065755
entropy T*S EENTRO = -0.00039732
eigenvalues EBANDS = -2538.25720154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96711390 eV
energy without entropy = -417.96671658 energy(sigma->0) = -417.96698146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7239
total energy-change (2. order) :-0.5352346E-03 (-0.1799676E-05)
number of electron 674.0000011 magnetization 0.0116693
augmentation part 200.2305871 magnetization 0.0180749
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.109957 electrons x Angstroem
Tr[quadrupol] -14240.362893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -2.520001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20516E-02 rms(broyden)= 0.20514E-02
rms(prec ) = 0.25813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5832
24.2476 12.0008 3.0529 3.0529 2.3412 2.3412 1.5353 1.5353 1.4466 1.4466
1.3306 1.0343 1.0343 0.8211 0.8211 0.7048 0.7048 0.8046 0.6583 0.6081
0.5486 0.5486 0.1070 0.4116 0.3872 0.3668 0.3144 0.3144 0.3299 0.3069
0.3069 0.2078 0.1948 0.2771 0.2643 0.2600 0.2522 0.2463 0.2415 0.1715
0.1675 0.1658 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13202812
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406301.71510337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94290644
PAW double counting = 61641.57212465 -60019.91568515
entropy T*S EENTRO = -0.00040388
eigenvalues EBANDS = -2538.49772115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96764914 eV
energy without entropy = -417.96724526 energy(sigma->0) = -417.96751451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7307
total energy-change (2. order) :-0.5078327E-03 (-0.1916847E-05)
number of electron 674.0000011 magnetization 0.0166221
augmentation part 200.2306924 magnetization 0.0174961
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.114688 electrons x Angstroem
Tr[quadrupol] -14240.160500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -6.734646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32724E-02 rms(broyden)= 0.32722E-02
rms(prec ) = 0.45902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
24.2372 12.0512 3.0897 3.0897 2.5675 2.5675 1.5460 1.5460 1.5030 1.5030
1.3609 1.0627 1.0627 0.8399 0.8399 0.7048 0.7048 0.7784 0.6690 0.6690
0.5519 0.5519 0.5403 0.1070 0.3890 0.3890 0.3144 0.3144 0.3524 0.3259
0.3079 0.3079 0.2078 0.1948 0.2734 0.2637 0.2598 0.2519 0.2467 0.2411
0.1715 0.1675 0.1658 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.91735194
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406302.28267655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94368526
PAW double counting = 61641.47825245 -60019.82648853
entropy T*S EENTRO = -0.00041772
eigenvalues EBANDS = -2533.71206901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96815697 eV
energy without entropy = -417.96773925 energy(sigma->0) = -417.96801773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6683
total energy-change (2. order) :-0.1897719E-03 (-0.7232107E-06)
number of electron 674.0000011 magnetization 0.0129999
augmentation part 200.2304863 magnetization 0.0120254
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.118293 electrons x Angstroem
Tr[quadrupol] -14240.058501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000409 eV
added-field ion interaction -9.063965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29044E-02 rms(broyden)= 0.29043E-02
rms(prec ) = 0.42563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6123
24.1605 12.0621 3.8466 2.4259 2.1294 2.1294 1.5330 1.5330 1.3953 1.3953
0.9177 0.9177 0.8689 0.7171 0.7171 0.6033 0.6033 0.5486 0.5486 0.0914
0.4076 0.4076 0.3595 0.3595 0.1715 0.1675 0.1658 0.1658 0.1948 0.2085
0.3218 0.3049 0.2974 0.2774 0.2744 0.2415 0.2469 0.2526 0.2593 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.58800843
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406302.64547803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94524181
PAW double counting = 61641.08845271 -60019.43269868
entropy T*S EENTRO = -0.00040481
eigenvalues EBANDS = -2531.02567338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96834674 eV
energy without entropy = -417.96794194 energy(sigma->0) = -417.96821181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6514
total energy-change (2. order) :-0.2662219E-03 (-0.5736030E-06)
number of electron 674.0000011 magnetization 0.0100568
augmentation part 200.2306683 magnetization 0.0093960
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.118992 electrons x Angstroem
Tr[quadrupol] -14240.026505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -9.827604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15853E-02 rms(broyden)= 0.15850E-02
rms(prec ) = 0.21131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
24.1567 12.0562 3.9349 2.4924 2.2064 2.2064 1.5293 1.5293 1.4303 1.4303
0.9375 0.9375 0.9168 0.7112 0.7112 0.5332 0.5332 0.6087 0.5696 0.5696
0.0730 0.3984 0.3984 0.3524 0.3524 0.1715 0.1675 0.1657 0.1659 0.1948
0.3200 0.2081 0.3054 0.2950 0.2407 0.2698 0.2698 0.2475 0.2520 0.2590
0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.82436452
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406302.77243452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94466369
PAW double counting = 61641.23375469 -60019.58151952
entropy T*S EENTRO = -0.00040778
eigenvalues EBANDS = -2530.13123924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96861296 eV
energy without entropy = -417.96820518 energy(sigma->0) = -417.96847704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6092
total energy-change (2. order) :-0.2836291E-03 (-0.3920623E-06)
number of electron 674.0000011 magnetization 0.0087032
augmentation part 200.2306065 magnetization 0.0085231
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.119192 electrons x Angstroem
Tr[quadrupol] -14240.014228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction -10.199757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92144E-03 rms(broyden)= 0.92090E-03
rms(prec ) = 0.11358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
24.1579 12.0423 3.9651 2.5156 2.2378 2.2378 1.5230 1.5230 1.4406 1.4406
0.9506 0.9506 0.8976 0.6947 0.6947 0.6733 0.6733 0.6245 0.5497 0.5497
0.0580 0.4402 0.4083 0.3697 0.3697 0.1715 0.1675 0.1657 0.1660 0.1948
0.2082 0.3274 0.3166 0.3055 0.2889 0.2784 0.2410 0.2653 0.2597 0.2466
0.2518 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.45221015
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406303.00479476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94505264
PAW double counting = 61641.09167338 -60019.43851208
entropy T*S EENTRO = -0.00040526
eigenvalues EBANDS = -2529.52832585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96889659 eV
energy without entropy = -417.96849133 energy(sigma->0) = -417.96876150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5321
total energy-change (2. order) :-0.2362588E-03 (-0.2245301E-06)
number of electron 674.0000011 magnetization 0.0050603
augmentation part 200.2304413 magnetization 0.0052347
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.119335 electrons x Angstroem
Tr[quadrupol] -14240.016792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -10.212019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89428E-03 rms(broyden)= 0.89390E-03
rms(prec ) = 0.12365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
24.1787 12.0150 4.0679 2.5819 2.2270 2.2270 1.5304 1.5304 1.5013 1.5013
1.0557 1.0557 0.9064 0.9064 0.7732 0.7732 0.6355 0.6355 0.5717 0.5717
0.5266 0.0616 0.4094 0.4094 0.3662 0.3662 0.1715 0.1675 0.1659 0.1657
0.1948 0.2082 0.3150 0.3222 0.3053 0.2902 0.2739 0.2642 0.2593 0.2402
0.2527 0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.43994793
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406303.20638108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94561322
PAW double counting = 61640.94380747 -60019.28928306
entropy T*S EENTRO = -0.00040472
eigenvalues EBANDS = -2529.31663781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96913285 eV
energy without entropy = -417.96872813 energy(sigma->0) = -417.96899794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4733
total energy-change (2. order) :-0.2854933E-03 (-0.1541724E-06)
number of electron 674.0000011 magnetization -0.0000074
augmentation part 200.2303572 magnetization 0.0009467
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.119363 electrons x Angstroem
Tr[quadrupol] -14240.033619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -9.858271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55525E-03 rms(broyden)= 0.55464E-03
rms(prec ) = 0.71622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
24.1938 11.9906 4.2729 2.9713 2.1094 2.1094 2.1082 1.5140 1.5140 1.2309
1.2309 1.0950 1.0950 0.8769 0.7334 0.7334 0.6966 0.6318 0.6318 0.5488
0.5488 0.0602 0.4785 0.4020 0.3872 0.3601 0.3601 0.1715 0.1675 0.1657
0.1659 0.1948 0.2082 0.3211 0.3138 0.3051 0.2901 0.2737 0.2643 0.2593
0.2403 0.2527 0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.79369535
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406303.33579379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94581751
PAW double counting = 61640.82029365 -60019.16530564
entropy T*S EENTRO = -0.00040593
eigenvalues EBANDS = -2529.54192468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96941834 eV
energy without entropy = -417.96901241 energy(sigma->0) = -417.96928303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4878
total energy-change (2. order) :-0.3934582E-03 (-0.1538035E-06)
number of electron 674.0000011 magnetization -0.0004059
augmentation part 200.2303340 magnetization 0.0013671
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.119498 electrons x Angstroem
Tr[quadrupol] -14240.048616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction -9.512882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43579E-03 rms(broyden)= 0.43500E-03
rms(prec ) = 0.46178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
21.3245 11.7685 4.3803 2.8187 2.3150 1.9723 1.6560 1.6560 1.4543 1.2903
0.8902 0.8902 0.8181 0.7565 0.5989 0.5989 0.0487 0.5943 0.5512 0.5111
0.4400 0.3959 0.3693 0.3572 0.1948 0.1714 0.1675 0.1659 0.1657 0.3397
0.3090 0.3090 0.3048 0.2360 0.2745 0.2640 0.2588 0.2448 0.2490 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.13908320
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406303.43829757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94571200
PAW double counting = 61640.75048376 -60019.09610456
entropy T*S EENTRO = -0.00040455
eigenvalues EBANDS = -2529.78448927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96981180 eV
energy without entropy = -417.96940725 energy(sigma->0) = -417.96967695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3977
total energy-change (2. order) :-0.3501605E-03 (-0.1125899E-06)
number of electron 674.0000011 magnetization 0.0002386
augmentation part 200.2303394 magnetization 0.0016595
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.119236 electrons x Angstroem
Tr[quadrupol] -14240.082866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction -8.780511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61155E-03 rms(broyden)= 0.61099E-03
rms(prec ) = 0.80654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
21.3200 11.8034 4.4561 3.0944 2.3002 2.1711 1.6854 1.6854 1.4083 1.4083
0.9737 0.9017 0.9017 0.7586 0.6289 0.6289 0.6021 0.0525 0.5360 0.5360
0.4389 0.4103 0.3943 0.3714 0.1948 0.1714 0.1675 0.1658 0.1657 0.3373
0.3325 0.3091 0.3091 0.3053 0.2356 0.2743 0.2641 0.2581 0.2499 0.2450
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.87145667
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406303.54148677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94562363
PAW double counting = 61640.81413965 -60019.16088959
entropy T*S EENTRO = -0.00040493
eigenvalues EBANDS = -2530.41280581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97016196 eV
energy without entropy = -417.96975703 energy(sigma->0) = -417.97002699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.2324665E-03 (-0.8001996E-07)
number of electron 674.0000011 magnetization 0.0010894
augmentation part 200.2303095 magnetization 0.0020416
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.119145 electrons x Angstroem
Tr[quadrupol] -14240.116589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -8.062853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46676E-03 rms(broyden)= 0.46604E-03
rms(prec ) = 0.60954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
21.3162 11.8177 4.7582 3.3043 2.2775 2.2621 1.6948 1.6948 1.4689 1.4689
1.0459 0.9138 0.9138 0.7766 0.6539 0.6539 0.6204 0.0515 0.5784 0.5392
0.4965 0.4310 0.3996 0.3715 0.3715 0.1949 0.1715 0.1675 0.1657 0.1659
0.3364 0.3169 0.3063 0.3063 0.3053 0.2356 0.2744 0.2641 0.2579 0.2496
0.2449 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.58911476
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406303.62120153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94568439
PAW double counting = 61640.84869291 -60019.19599089
entropy T*S EENTRO = -0.00040433
eigenvalues EBANDS = -2531.05049492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97039443 eV
energy without entropy = -417.96999010 energy(sigma->0) = -417.97025965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3985
total energy-change (2. order) :-0.1855193E-03 (-0.8759939E-07)
number of electron 674.0000011 magnetization 0.0006250
augmentation part 200.2302668 magnetization 0.0011091
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.119068 electrons x Angstroem
Tr[quadrupol] -14240.150575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -7.347135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39406E-03 rms(broyden)= 0.39322E-03
rms(prec ) = 0.51362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
21.2900 11.8087 5.3531 3.4544 2.3277 2.3277 1.6711 1.6711 1.5456 1.5456
1.2842 0.9250 0.8942 0.8942 0.7410 0.6298 0.6298 0.6061 0.0509 0.5529
0.5156 0.4803 0.4239 0.3946 0.3717 0.1950 0.1715 0.1675 0.1659 0.1657
0.3475 0.3363 0.2994 0.2994 0.3058 0.3104 0.2743 0.2355 0.2642 0.2578
0.2500 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.30483302
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406303.69383318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94577926
PAW double counting = 61640.87111566 -60019.21873020
entropy T*S EENTRO = -0.00040567
eigenvalues EBANDS = -2531.69354403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97057995 eV
energy without entropy = -417.97017428 energy(sigma->0) = -417.97044473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3467
total energy-change (2. order) :-0.1381776E-03 (-0.4914725E-07)
number of electron 674.0000011 magnetization -0.0003109
augmentation part 200.2302484 magnetization 0.0001125
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.118915 electrons x Angstroem
Tr[quadrupol] -14240.184332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -6.628080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30383E-03 rms(broyden)= 0.30274E-03
rms(prec ) = 0.39140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5677
21.4084 11.7845 6.1266 3.6852 2.4247 2.3168 1.8851 1.6819 1.6819 1.3734
1.3734 0.9265 0.9265 0.8975 0.7637 0.6659 0.6659 0.0492 0.6222 0.5907
0.5386 0.4978 0.4314 0.3985 0.1947 0.1715 0.1675 0.1657 0.1659 0.3742
0.3709 0.3473 0.3361 0.3098 0.3098 0.3036 0.2349 0.2781 0.2729 0.2637
0.2578 0.2501 0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02388923
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406303.72497667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94575218
PAW double counting = 61640.87088036 -60019.21858993
entropy T*S EENTRO = -0.00040660
eigenvalues EBANDS = -2532.38147189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97071813 eV
energy without entropy = -417.97031153 energy(sigma->0) = -417.97058259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3484
total energy-change (2. order) :-0.9131676E-04 (-0.5305457E-07)
number of electron 674.0000011 magnetization -0.0015747
augmentation part 200.2302408 magnetization -0.0010627
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.118788 electrons x Angstroem
Tr[quadrupol] -14240.218475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction -5.912168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21935E-03 rms(broyden)= 0.21783E-03
rms(prec ) = 0.27550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
12.0264 6.6470 6.6470 3.5219 2.3496 2.3496 1.7406 1.3695 1.3695 0.9740
0.9740 1.0204 0.8479 0.8479 0.7810 0.6363 0.5859 0.5859 0.0541 0.4981
0.4981 0.4187 0.3814 0.1714 0.1674 0.1656 0.1659 0.3458 0.3458 0.3475
0.3117 0.3117 0.2980 0.2798 0.2727 0.2633 0.2388 0.2510 0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.73980212
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406303.73284698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94568529
PAW double counting = 61640.85314618 -60019.20075068
entropy T*S EENTRO = -0.00040716
eigenvalues EBANDS = -2533.08964343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97080944 eV
energy without entropy = -417.97040229 energy(sigma->0) = -417.97067372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.6623709E-04 (-0.4256667E-07)
number of electron 674.0000011 magnetization -0.0013687
augmentation part 200.2302490 magnetization -0.0006526
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.118719 electrons x Angstroem
Tr[quadrupol] -14240.234805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -5.554510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14164E-03 rms(broyden)= 0.13927E-03
rms(prec ) = 0.15416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
12.0684 7.1577 7.1577 3.6560 2.4754 2.2920 1.7696 1.4702 1.3332 1.1438
1.1438 0.9736 0.9736 0.7776 0.7661 0.7661 0.6094 0.5555 0.5555 0.0598
0.4945 0.4486 0.4151 0.3804 0.1714 0.1674 0.1657 0.1659 0.3491 0.3380
0.3380 0.3104 0.2960 0.2960 0.2745 0.2632 0.2390 0.2576 0.2505 0.2459
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.09746111
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406303.72090582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94555723
PAW double counting = 61640.83241897 -60019.17980331
entropy T*S EENTRO = -0.00040726
eigenvalues EBANDS = -2533.45940180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97087568 eV
energy without entropy = -417.97046842 energy(sigma->0) = -417.97073993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) :-0.3788806E-04 (-0.3449475E-07)
number of electron 674.0000011 magnetization -0.0006525
augmentation part 200.2302465 magnetization -0.0001220
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.118697 electrons x Angstroem
Tr[quadrupol] -14240.269521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -4.845178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88840E-04 rms(broyden)= 0.85022E-04
rms(prec ) = 0.94956E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
12.1329 7.4927 7.4927 3.6210 2.5668 2.2674 1.8767 1.6436 1.2141 1.2141
1.2459 0.9703 0.9703 0.7972 0.7972 0.7799 0.0659 0.6179 0.5478 0.5478
0.5250 0.5250 0.4135 0.3851 0.1714 0.1674 0.1657 0.1659 0.3518 0.3518
0.3377 0.3377 0.3094 0.2986 0.2865 0.2741 0.2632 0.2391 0.2457 0.2457
0.2516 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.80679340
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406303.71732147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94551310
PAW double counting = 61640.82515911 -60019.17237498
entropy T*S EENTRO = -0.00040738
eigenvalues EBANDS = -2534.17248054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97091357 eV
energy without entropy = -417.97050618 energy(sigma->0) = -417.97077777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.1285536E-04 (-0.1944084E-07)
number of electron 674.0000011 magnetization -0.0003674
augmentation part 200.2302401 magnetization -0.0000915
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.118698 electrons x Angstroem
Tr[quadrupol] -14240.304973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -4.136938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55056E-04 rms(broyden)= 0.48666E-04
rms(prec ) = 0.55502E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3269
12.2122 8.8910 6.7256 3.5777 2.6182 2.2677 2.1270 1.6058 1.5126 1.1100
1.1100 0.9656 0.9656 0.8478 0.8478 0.7792 0.6578 0.6286 0.5663 0.5663
0.0720 0.4995 0.4160 0.4160 0.1714 0.1674 0.1656 0.1659 0.3790 0.3623
0.3442 0.3304 0.3304 0.3104 0.3000 0.2848 0.2739 0.2632 0.2510 0.2404
0.2404 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51503348
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406303.71832281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94551883
PAW double counting = 61640.82354979 -60019.17066261
entropy T*S EENTRO = -0.00040732
eigenvalues EBANDS = -2534.87984097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97092642 eV
energy without entropy = -417.97051910 energy(sigma->0) = -417.97079065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.8994495E-05 (-0.1696826E-07)
number of electron 674.0000011 magnetization -0.0003674
augmentation part 200.2302401 magnetization -0.0000915
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.118692 electrons x Angstroem
Tr[quadrupol] -14240.340443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -3.428435 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22353604
Ewald energy TEWEN = 356392.56357188
-Hartree energ DENC = -406303.70905073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94548428
PAW double counting = 61640.82889207 -60019.17596077
entropy T*S EENTRO = -0.00040740
eigenvalues EBANDS = -2535.59763412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97093542 eV
energy without entropy = -417.97052802 energy(sigma->0) = -417.97079962
--------------------------------------------------------------------------------------------------------
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 -73.8368 2 -73.8395 3 -73.8491 4 -73.8552 5 -73.8221
6 -73.8216 7 -73.8294 8 -73.8264 9 -73.8626 10 -73.8350
11 -73.8539 12 -73.8333 13 -73.8470 14 -73.8523 15 -73.8543
16 -73.8345 17 -74.3657 18 -74.3673 19 -74.3494 20 -74.3377
21 -74.3699 22 -74.3640 23 -74.3489 24 -74.3649 25 -74.3357
26 -74.3614 27 -74.3589 28 -74.3664 29 -74.3734 30 -74.3744
31 -74.3687 32 -74.3358 33 -74.3637 34 -74.3539 35 -74.3636
36 -74.3649 37 -74.3647 38 -74.3543 39 -74.3583 40 -74.3676
41 -74.3374 42 -74.3513 43 -74.3476 44 -74.3362 45 -74.3291
46 -74.3549 47 -74.3760 48 -74.3561 49 -73.8417 50 -73.8602
51 -73.8635 52 -73.8727 53 -74.2092 54 -73.8185 55 -73.8515
56 -73.8674 57 -73.8737 58 -73.8487 59 -73.8539 60 -73.8413
61 -73.8703 62 -73.8383 63 -73.8169 64 -73.8667 65 -40.0998
66 -39.7840 67 -39.5051 68 -40.7237 69 -76.8975 70 -77.1567
71 -76.9500 72 -76.0162 73 -95.0819
E-fermi : -0.1966 XC(G=0): -5.1123 alpha+bet : -5.3889
Fermi energy: -0.1965579287
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5683 1.00000
2 -21.5420 1.00000
3 -21.0701 1.00000
4 -20.6735 1.00000
5 -12.6217 1.00000
6 -9.7848 1.00000
7 -9.7427 1.00000
8 -9.3926 1.00000
9 -8.4406 1.00000
10 -7.9693 1.00000
11 -7.9455 1.00000
12 -7.9434 1.00000
13 -7.9402 1.00000
14 -7.9378 1.00000
15 -7.9356 1.00000
16 -7.7480 1.00000
17 -7.3120 1.00000
18 -7.2627 1.00000
19 -7.1821 1.00000
20 -7.0152 1.00000
21 -7.0130 1.00000
22 -7.0076 1.00000
23 -6.9469 1.00000
24 -6.8716 1.00000
25 -6.8691 1.00000
26 -6.8676 1.00000
27 -6.8584 1.00000
28 -6.8564 1.00000
29 -6.8524 1.00000
30 -6.8502 1.00000
31 -6.8424 1.00000
32 -6.6348 1.00000
33 -6.4067 1.00000
34 -6.4043 1.00000
35 -6.3890 1.00000
36 -6.1182 1.00000
37 -6.1155 1.00000
38 -6.1109 1.00000
39 -6.1086 1.00000
40 -6.1059 1.00000
41 -6.1038 1.00000
42 -6.1025 1.00000
43 -6.0999 1.00000
44 -6.0972 1.00000
45 -6.0927 1.00000
46 -6.0900 1.00000
47 -6.0873 1.00000
48 -6.0868 1.00000
49 -6.0818 1.00000
50 -6.0784 1.00000
51 -6.0129 1.00000
52 -6.0090 1.00000
53 -6.0047 1.00000
54 -5.9441 1.00000
55 -5.9391 1.00000
56 -5.9319 1.00000
57 -5.9310 1.00000
58 -5.9275 1.00000
59 -5.9169 1.00000
60 -5.7681 1.00000
61 -5.7629 1.00000
62 -5.7562 1.00000
63 -5.7480 1.00000
64 -5.7387 1.00000
65 -5.7278 1.00000
66 -5.6259 1.00000
67 -5.6212 1.00000
68 -5.6175 1.00000
69 -5.6157 1.00000
70 -5.6086 1.00000
71 -5.6062 1.00000
72 -5.5223 1.00000
73 -5.2864 1.00000
74 -5.2730 1.00000
75 -5.2696 1.00000
76 -5.2687 1.00000
77 -5.2643 1.00000
78 -5.2586 1.00000
79 -5.2054 1.00000
80 -5.1790 1.00000
81 -5.1749 1.00000
82 -5.1287 1.00000
83 -5.1154 1.00000
84 -5.1142 1.00000
85 -5.1061 1.00000
86 -5.1012 1.00000
87 -5.0985 1.00000
88 -5.0723 1.00000
89 -5.0705 1.00000
90 -5.0667 1.00000
91 -5.0661 1.00000
92 -5.0602 1.00000
93 -5.0564 1.00000
94 -5.0498 1.00000
95 -4.7332 1.00000
96 -4.6749 1.00000
97 -4.6626 1.00000
98 -4.6621 1.00000
99 -4.6497 1.00000
100 -4.6435 1.00000
101 -4.6250 1.00000
102 -4.6096 1.00000
103 -4.6083 1.00000
104 -4.6057 1.00000
105 -4.6024 1.00000
106 -4.5992 1.00000
107 -4.5958 1.00000
108 -4.5929 1.00000
109 -4.5904 1.00000
110 -4.5882 1.00000
111 -4.5830 1.00000
112 -4.5775 1.00000
113 -4.5151 1.00000
114 -4.4688 1.00000
115 -4.4654 1.00000
116 -4.4632 1.00000
117 -4.4590 1.00000
118 -4.4549 1.00000
119 -4.3523 1.00000
120 -4.1973 1.00000
121 -4.1905 1.00000
122 -4.1879 1.00000
123 -4.1800 1.00000
124 -4.1766 1.00000
125 -4.1700 1.00000
126 -4.1667 1.00000
127 -4.1617 1.00000
128 -4.1485 1.00000
129 -4.1097 1.00000
130 -4.0990 1.00000
131 -4.0798 1.00000
132 -4.0537 1.00000
133 -4.0321 1.00000
134 -4.0212 1.00000
135 -4.0195 1.00000
136 -4.0107 1.00000
137 -4.0096 1.00000
138 -3.9974 1.00000
139 -3.9184 1.00000
140 -3.8899 1.00000
141 -3.8819 1.00000
142 -3.8817 1.00000
143 -3.8777 1.00000
144 -3.8699 1.00000
145 -3.8540 1.00000
146 -3.8498 1.00000
147 -3.8490 1.00000
148 -3.8400 1.00000
149 -3.7409 1.00000
150 -3.7355 1.00000
151 -3.7339 1.00000
152 -3.6542 1.00000
153 -3.6493 1.00000
154 -3.6467 1.00000
155 -3.6443 1.00000
156 -3.6311 1.00000
157 -3.6112 1.00000
158 -3.5446 1.00000
159 -3.5302 1.00000
160 -3.5267 1.00000
161 -3.4078 1.00000
162 -3.3975 1.00000
163 -3.3932 1.00000
164 -3.3900 1.00000
165 -3.3841 1.00000
166 -3.3794 1.00000
167 -3.3127 1.00000
168 -3.2940 1.00000
169 -3.2917 1.00000
170 -3.2902 1.00000
171 -3.2793 1.00000
172 -3.2779 1.00000
173 -3.2713 1.00000
174 -3.2663 1.00000
175 -3.2251 1.00000
176 -3.2208 1.00000
177 -3.2203 1.00000
178 -3.2066 1.00000
179 -3.1992 1.00000
180 -3.1980 1.00000
181 -3.1944 1.00000
182 -3.1931 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) -37.79782
E6 (eV) : -19.9957
E8 (eV) : -17.8021
% 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 391832.62291391655.91848************ -255.05066 -160.84622 118.74760
Hartree402147.31940401981.00471************ -212.29079 -138.27310 84.52180
E(xc) -2991.28004 -2991.21198 -3009.51346 -0.14276 -0.14005 0.11370
Local ************************812765.21313 464.87325 304.22529 -197.12293
n-local 304.48364 300.25776 241.64789 0.69409 1.77205 2.34028
augment 3337.41753 3339.15871 3449.02521 -0.35632 -1.44298 -0.94908
Kinetic 9876.66892 9863.74245 10143.03148 2.51753 -4.20939 -6.69266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.77152 -39.71779 -26.90935 0.02813 0.01940 -0.00968
-------------------------------------------------------------------------------------
Total -68.18581 -67.98547 -4.80337 0.27246 1.10500 0.94903
in kB -35.32414 -35.22035 -2.48842 0.14115 0.57245 0.49165
external pressure = -24.34 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)
-----------------------------------------------------------------------------------
10.96307 6.34861 0.04186 0.001814 0.003191 -0.000168
9.57909 8.75145 0.04027 0.003454 0.000133 0.006506
8.19326 6.35133 0.06066 0.003750 -0.000679 0.006539
6.80736 8.74938 0.06164 0.003483 0.004488 0.002623
12.34759 3.94833 0.03634 0.001355 0.001064 -0.005736
10.96498 1.54882 0.04315 -0.001317 0.002811 -0.002699
9.58000 3.94962 0.04746 0.001877 -0.000772 0.000166
2.64882 1.54909 0.03119 -0.000284 0.001332 0.000588
15.12396 8.75028 0.06280 -0.003494 0.001608 0.001155
13.73588 6.35170 0.04747 0.000217 -0.002334 0.002877
12.34912 8.75069 0.04828 -0.000039 0.000237 -0.000420
5.42317 6.35136 0.06162 -0.001218 0.001134 0.003029
8.19423 1.54899 0.04578 0.002229 0.000780 0.003210
6.81006 3.95012 0.05737 -0.000974 0.000700 -0.004557
5.42146 1.54777 0.04689 0.001057 0.003443 -0.007552
4.03593 3.94856 0.04328 -0.001955 0.003467 -0.008703
12.34837 7.14500 2.33868 -0.001067 -0.005116 0.005389
10.95951 4.74177 2.34210 0.006477 -0.005132 -0.006095
9.57681 7.14976 2.34365 -0.001175 -0.005147 0.005786
13.73371 4.74441 2.32856 -0.001204 -0.009332 0.000691
10.96258 9.54452 2.34413 0.002020 0.004028 -0.004687
4.03294 2.34236 2.33194 0.000070 0.003374 -0.004751
8.19435 9.54512 2.33831 -0.004553 0.001238 0.001733
12.34402 2.33657 2.33132 0.006721 0.006253 0.003026
8.18819 4.74859 2.35683 -0.009169 -0.007438 0.003097
6.80095 7.14174 2.37379 -0.001719 -0.008600 -0.006306
5.41933 4.74472 2.35085 -0.006501 -0.011106 0.003167
15.12411 7.14189 2.36197 -0.004793 -0.008086 -0.002870
9.57880 2.33957 2.34296 -0.008174 0.001013 0.006552
13.73318 9.54286 2.34710 -0.002034 -0.005656 0.004033
6.80686 2.34237 2.34349 -0.011059 0.000631 0.002121
16.50778 9.53173 2.36081 -0.005588 -0.001972 0.000058
5.42136 3.12790 4.59444 -0.005080 -0.001610 0.016201
4.02628 5.52884 4.60082 0.010646 0.004913 0.037853
2.62716 3.12915 4.57492 0.013862 -0.000736 0.017761
12.33728 5.52995 4.58725 0.005407 -0.006293 0.007536
6.81059 0.73988 4.60282 -0.007799 -0.012655 0.010597
10.96057 7.93505 4.59985 -0.008701 -0.009577 0.011748
4.02877 0.73720 4.59646 -0.006942 -0.012720 0.001637
13.73068 7.94153 4.60384 -0.001850 -0.013202 0.011968
9.57205 5.53300 4.60853 -0.009091 -0.010212 0.004490
8.20004 3.13718 4.60536 -0.023897 -0.004932 0.011584
6.79462 5.53276 4.63410 -0.012978 0.011108 0.050155
10.95365 3.13236 4.60942 0.002586 -0.009002 -0.000024
8.19049 7.93922 4.61054 -0.006630 -0.017501 0.021443
1.25333 0.72888 4.60120 -0.008818 -0.000112 0.002909
5.41663 7.91487 4.65744 -0.001228 -0.020309 0.020807
9.58031 0.73389 4.60486 -0.007826 -0.011527 0.010104
6.81086 3.89021 6.90384 -0.016347 0.020820 -0.014306
5.41391 1.51201 6.90244 -0.007243 0.000262 -0.033163
4.00401 3.88428 6.85046 0.019268 0.020758 0.011308
8.19092 1.52249 6.91779 -0.020491 -0.013553 -0.011837
5.40711 6.29973 6.95078 -0.017492 0.010443 0.044630
15.10385 8.74026 6.91195 0.000797 -0.016179 -0.027482
13.69618 6.32668 6.86746 0.016571 -0.017802 -0.000521
12.33826 8.73092 6.90324 -0.005323 -0.015365 -0.018769
2.63445 1.51575 6.89855 0.004491 0.004974 -0.025110
12.33179 3.92274 6.90246 0.006038 -0.012423 -0.035956
10.95664 1.52752 6.91413 -0.007043 -0.017029 -0.016036
9.57286 3.92383 6.94104 -0.011884 -0.014101 -0.036867
9.57013 8.72420 6.90493 -0.008621 -0.012549 -0.018445
8.20097 6.32255 6.91743 -0.015331 -0.025881 0.020809
6.80857 8.73393 6.91999 -0.007406 -0.018332 -0.023220
10.94982 6.32675 6.90803 0.005633 -0.016270 -0.026519
8.75975 3.17691 9.23387 0.032232 -0.081146 0.012728
8.32413 5.66775 9.05634 -0.006511 0.059635 0.223956
5.60462 5.17288 9.47870 -0.029851 0.126741 -0.041215
5.38307 6.73366 9.60247 0.041007 0.186293 0.033318
8.33715 5.72793 10.07990 0.047122 0.026362 -0.182610
5.07255 5.95591 9.10572 0.062472 -0.014910 0.158552
8.83576 3.25883 10.23320 -0.188822 0.059866 -0.210405
6.46658 4.10513 10.32190 -0.173778 -0.176539 -0.324425
7.83174 4.38477 10.81674 0.380644 0.080734 0.297013
-----------------------------------------------------------------------------------
total drift: 0.000085 -0.000438 -0.002531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7687505376 eV
energy without entropy= -455.7683431369 energy(sigma->0) = -455.76861474
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.202 7.791
5 0.374 0.213 7.205 7.792
6 0.375 0.213 7.205 7.792
7 0.375 0.213 7.204 7.792
8 0.373 0.213 7.204 7.791
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 0.273 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 7.836
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 7.834
27 0.365 0.273 7.197 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.272 7.195 7.832
30 0.366 0.274 7.196 7.835
31 0.366 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 7.837
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 7.802
50 0.376 0.215 7.202 7.793
51 0.376 0.214 7.213 7.803
52 0.377 0.218 7.202 7.797
53 0.356 0.242 7.164 7.761
54 0.374 0.212 7.210 7.796
55 0.374 0.212 7.211 7.797
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.375 0.214 7.203 7.792
59 0.376 0.215 7.201 7.792
60 0.378 0.219 7.209 7.805
61 0.376 0.216 7.200 7.792
62 0.381 0.221 7.216 7.819
63 0.374 0.212 7.209 7.795
64 0.376 0.216 7.201 7.793
65 1.122 0.619 0.327 2.067
66 1.107 0.623 0.311 2.041
67 1.112 0.707 0.330 2.149
68 1.175 0.623 0.352 2.151
69 0.151 0.633 0.000 0.784
70 0.147 0.640 0.000 0.787
71 0.151 0.633 0.000 0.784
72 0.152 0.631 0.000 0.783
73 0.517 0.674 0.102 1.292
--------------------------------------------------
tot 29.31 21.39 462.25 512.95
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): 5413.282
User time (sec): 4124.468
System time (sec): 1288.814
Elapsed time (sec): 5425.594
Maximum memory used (kb): 218876.
Average memory used (kb): N/A
Minor page faults: 247192
Major page faults: 0
Voluntary context switches: 3461