iterations/neb0_image05_iter50_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 01:42:45
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 2.80 24 2.80
18 2.81
6 0.908 0.161 0.001- 5 2.77 8 2.77 9 2.77 13 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 17 2.80 21 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 7 2.77 9 2.77 11 2.77 15 2.77 29 2.80 31 2.80
30 2.81
14 0.409 0.411 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 11 2.77 2 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.001- 8 2.77 15 2.77 14 2.77 12 2.77 10 2.77 5 2.78 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.081- 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 1 2.81 5 2.81
19 0.491 0.745 0.081- 38 2.76 23 2.77 21 2.77 45 2.77 17 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 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 37 2.77 38 2.77 30 2.77 17 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 31 2.77 27 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
45 2.78 4 2.78 2 2.80 8 2.81
24 0.992 0.243 0.080- 35 2.75 29 2.76 23 2.77 32 2.77 18 2.78 22 2.78 20 2.78 46 2.78
44 2.79 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 18 2.77 19 2.77 31 2.77 43 2.78
29 2.78 14 2.80 3 2.80 7 2.81
26 0.241 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 2.76 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 2.76 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 31 2.77 21 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 29 2.77 21 2.77 42 2.77 22 2.77 27 2.77
25 2.77 14 2.80 15 2.80 13 2.80
32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 24 2.77 30 2.77 29 2.78
9 2.79 4 2.80 47 2.81 6 2.83
33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.76 39 2.77 22 2.77 43 2.77 51 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 31 2.77 21 2.77 48 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 40 2.77 45 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 22 2.78 46 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 0.159- 47 2.75 34 2.77 33 2.77 26 2.77 42 2.78 41 2.78 27 2.78 25 2.78
45 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 2.78 18 2.78
24 2.79 58 2.79 59 2.81 60 2.82
45 0.325 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 19 2.77 47 2.77 41 2.77 23 2.78
43 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 2.78 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 26 2.78 54 2.78 63 2.78 46 2.78
28 2.79 48 2.79 53 2.81 32 2.81
48 0.826 0.076 0.158- 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 2.81 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 0.404 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 60 2.77 56 2.77 50 2.78 37 2.81 48 2.81
42 2.82
53 0.160 0.656 0.239- 68 2.68 67 2.77 49 2.79 62 2.79 51 2.80 55 2.80 47 2.81 43 2.81
63 2.81 54 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 2.81
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 1.00 60 2.54
66 0.456 0.590 0.312- 69 1.02 62 2.24
67 0.236 0.539 0.326- 70 1.02 68 1.58 53 2.77
68 0.135 0.701 0.330- 70 0.97 67 1.58 53 2.68
69 0.454 0.597 0.347- 66 1.02
70 0.147 0.621 0.313- 68 0.97 67 1.02
71 0.628 0.339 0.352- 65 1.00
72 0.369 0.427 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)
0.658206500 0.661186710 0.001438560
0.408241040 0.911449600 0.001381370
0.408228030 0.661480490 0.002086960
0.158354500 0.911226360 0.002121700
0.908077290 0.411200610 0.001247790
0.908331850 0.161292130 0.001482490
0.658383380 0.411340170 0.001631020
0.158223630 0.161322710 0.001068550
0.908445340 0.911326110 0.002160650
0.908141500 0.661520620 0.001631450
0.658136490 0.911369390 0.001661940
0.158386000 0.661481860 0.002123190
0.658404850 0.161312120 0.001570710
0.408524860 0.411390840 0.001977760
0.408377380 0.161179800 0.001617660
0.158390960 0.411220920 0.001492750
0.741678670 0.744148080 0.080509470
0.741541700 0.493850100 0.080632820
0.491444690 0.744649320 0.080682710
0.991650200 0.494139780 0.080168490
0.491733830 0.994036940 0.080705200
0.241760290 0.243935000 0.080284710
0.242029040 0.994108890 0.080498790
0.991682440 0.243320670 0.080252470
0.491235470 0.494572230 0.081143060
0.241486120 0.743803750 0.081739910
0.241690860 0.494181730 0.080942720
0.992219500 0.743813220 0.081327500
0.742133610 0.243648250 0.080655610
0.741715100 0.993882950 0.080800660
0.491972920 0.243941030 0.080677610
0.992569980 0.992713440 0.081274890
0.326077210 0.325756610 0.158138100
0.075205590 0.575787740 0.158338620
0.073967760 0.325889960 0.157461470
0.824771830 0.575938310 0.157894220
0.575744230 0.077067830 0.158424760
0.575371420 0.826436610 0.158323200
0.324965070 0.076788060 0.158211910
0.824872890 0.827112260 0.158463990
0.575224230 0.576256250 0.158629510
0.576264520 0.326731100 0.158516210
0.324733920 0.576197480 0.159482560
0.824814520 0.326242600 0.158664190
0.325286860 0.826893410 0.158686570
0.075087240 0.075891570 0.158376320
0.076359110 0.824350290 0.160304150
0.825865740 0.076448770 0.158497100
0.411764440 0.405084330 0.237654270
0.409561880 0.157462000 0.237611510
0.158855910 0.404468420 0.235797620
0.659507900 0.158581570 0.238127670
0.159658760 0.656056990 0.239268270
0.907113950 0.910321740 0.237936200
0.905806510 0.658936270 0.236390540
0.658181520 0.909327690 0.237630050
0.158659610 0.157839760 0.237471330
0.907964660 0.408555970 0.237614080
0.908678240 0.159109250 0.238003010
0.659085840 0.408672760 0.238946330
0.408859110 0.908629290 0.237689500
0.410456770 0.658492060 0.238130990
0.159260290 0.909666670 0.238213930
0.658123920 0.658941600 0.237800120
0.624914440 0.330876320 0.317888700
0.455739780 0.590476020 0.311862900
0.236014730 0.539078040 0.326216050
0.135292860 0.701145270 0.330450640
0.453901470 0.596711990 0.346997950
0.147328830 0.620982950 0.313403770
0.627840350 0.339115150 0.352141320
0.369243330 0.427208240 0.355159280
0.478338920 0.456744430 0.371971240
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)
0.65820650 0.66118671 0.00143856
0.40824104 0.91144960 0.00138137
0.40822803 0.66148049 0.00208696
0.15835450 0.91122636 0.00212170
0.90807729 0.41120061 0.00124779
0.90833185 0.16129213 0.00148249
0.65838338 0.41134017 0.00163102
0.15822363 0.16132271 0.00106855
0.90844534 0.91132611 0.00216065
0.90814150 0.66152062 0.00163145
0.65813649 0.91136939 0.00166194
0.15838600 0.66148186 0.00212319
0.65840485 0.16131212 0.00157071
0.40852486 0.41139084 0.00197776
0.40837738 0.16117980 0.00161766
0.15839096 0.41122092 0.00149275
0.74167867 0.74414808 0.08050947
0.74154170 0.49385010 0.08063282
0.49144469 0.74464932 0.08068271
0.99165020 0.49413978 0.08016849
0.49173383 0.99403694 0.08070520
0.24176029 0.24393500 0.08028471
0.24202904 0.99410889 0.08049879
0.99168244 0.24332067 0.08025247
0.49123547 0.49457223 0.08114306
0.24148612 0.74380375 0.08173991
0.24169086 0.49418173 0.08094272
0.99221950 0.74381322 0.08132750
0.74213361 0.24364825 0.08065561
0.74171510 0.99388295 0.08080066
0.49197292 0.24394103 0.08067761
0.99256998 0.99271344 0.08127489
0.32607721 0.32575661 0.15813810
0.07520559 0.57578774 0.15833862
0.07396776 0.32588996 0.15746147
0.82477183 0.57593831 0.15789422
0.57574423 0.07706783 0.15842476
0.57537142 0.82643661 0.15832320
0.32496507 0.07678806 0.15821191
0.82487289 0.82711226 0.15846399
0.57522423 0.57625625 0.15862951
0.57626452 0.32673110 0.15851621
0.32473392 0.57619748 0.15948256
0.82481452 0.32624260 0.15866419
0.32528686 0.82689341 0.15868657
0.07508724 0.07589157 0.15837632
0.07635911 0.82435029 0.16030415
0.82586574 0.07644877 0.15849710
0.41176444 0.40508433 0.23765427
0.40956188 0.15746200 0.23761151
0.15885591 0.40446842 0.23579762
0.65950790 0.15858157 0.23812767
0.15965876 0.65605699 0.23926827
0.90711395 0.91032174 0.23793620
0.90580651 0.65893627 0.23639054
0.65818152 0.90932769 0.23763005
0.15865961 0.15783976 0.23747133
0.90796466 0.40855597 0.23761408
0.90867824 0.15910925 0.23800301
0.65908584 0.40867276 0.23894633
0.40885911 0.90862929 0.23768950
0.41045677 0.65849206 0.23813099
0.15926029 0.90966667 0.23821393
0.65812392 0.65894160 0.23780012
0.62491444 0.33087632 0.31788870
0.45573978 0.59047602 0.31186290
0.23601473 0.53907804 0.32621605
0.13529286 0.70114527 0.33045064
0.45390147 0.59671199 0.34699795
0.14732883 0.62098295 0.31340377
0.62784035 0.33911515 0.35214132
0.36924333 0.42720824 0.35515928
0.47833892 0.45674443 0.37197124
position of ions in cartesian coordinates (Angst):
10.96272313 6.34840797 0.04179364
9.57870095 8.75131610 0.04013213
8.19286579 6.35122870 0.06063122
6.80699676 8.74917265 0.06164051
12.34723008 3.94815744 0.03625131
10.96469754 1.54865218 0.04306991
9.57967272 3.94949743 0.04738507
2.64849346 1.54894580 0.03104396
15.12373063 8.75013041 0.06277210
13.73557808 6.35161401 0.04739756
12.34882177 8.75054596 0.04828337
5.42290019 6.35124186 0.06168379
8.19389310 1.54884412 0.04563292
6.80979759 3.94998394 0.05745870
5.42113045 1.54757364 0.04699693
4.03564652 3.94835245 0.04336799
12.34806268 7.14496454 2.33899439
10.95903012 4.74171949 2.34257801
9.57652258 7.14977722 2.34402743
13.73356346 4.74450086 2.32908810
10.96219571 9.54428142 2.34468082
4.03261290 2.34215067 2.33246457
8.19414293 9.54497225 2.33868411
12.34351805 2.33625216 2.33152792
8.18791348 4.74865305 2.35740171
6.80056995 7.14165845 2.37474165
5.41907303 4.74490365 2.35158135
15.12392712 7.14174937 2.36276014
9.57861146 2.33939743 2.34324011
13.73285900 9.54280287 2.34745417
6.80672833 2.34220857 2.34387927
16.50757844 9.53157378 2.36123169
5.42099992 3.12776380 4.59429343
4.02564649 5.52844669 4.60011902
2.62662729 3.12904417 4.57463570
12.33684588 5.52989239 4.58720813
6.81043932 0.73996954 4.60262160
10.96039335 7.93506082 4.59967104
4.02852537 0.73728332 4.59643779
13.73033622 7.94154810 4.60376133
9.57189949 5.53294510 4.60857008
8.20020323 3.13712040 4.60527844
6.79441310 5.53238082 4.63335324
10.95314384 3.13243005 4.60957762
8.19026350 7.93944680 4.61022781
1.25318562 0.72867564 4.60121430
5.41632918 7.91502894 4.65722241
9.58007935 0.73402561 4.60472325
6.81075467 3.88943176 6.90443007
5.41365344 1.51187705 6.90318779
4.00336924 3.88351808 6.85048990
8.19098584 1.52262665 6.91818348
5.40693867 6.29915477 6.95132066
15.10340197 8.74048691 6.91262081
13.69536407 6.32680029 6.86771566
12.33800295 8.73094251 6.90372642
2.63401957 1.51550413 6.89911522
12.33132093 3.92276483 6.90326245
10.95643724 1.52769318 6.91456181
9.57267417 3.92388620 6.94196753
9.56991919 8.72423679 6.90545358
8.20100940 6.32253519 6.91827993
6.80839310 8.73419723 6.92068954
10.94936192 6.32685146 6.90866736
8.76255876 3.17692088 9.23543389
8.32601410 5.66947673 9.06036985
5.60502275 5.17597718 9.47736350
5.38674097 6.73207152 9.60038856
8.34020173 5.72935162 10.08112785
5.07580685 5.96239012 9.10513585
8.84066956 3.25602630 10.23055516
6.46197020 4.10185527 10.31823418
7.83523427 4.38544806 10.80666219
--------------------------------------------------------------------------------------------------------
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 4542 (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) : 0.4231827E+04 (-0.2539361E+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] -14238.503547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65857982
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406889.78777384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21756404
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00143900
eigenvalues EBANDS = 2477.06187699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.82749966 eV
energy without entropy = 4231.82893865 energy(sigma->0) = 4231.82797932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4336030E+04 (-0.3932170E+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] -14238.503547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65857982
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406889.78777384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21756404
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00053861
eigenvalues EBANDS = -1858.96902166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.20249861 eV
energy without entropy = -104.20196000 energy(sigma->0) = -104.20231907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3225974E+03 (-0.3019880E+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] -14238.503547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65857982
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406889.78777384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21756404
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00853309
eigenvalues EBANDS = -2181.57551972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.79992497 eV
energy without entropy = -426.80845806 energy(sigma->0) = -426.80276933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.8479149E+01 (-0.8370424E+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] -14238.503547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65857982
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406889.78777384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21756404
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01162811
eigenvalues EBANDS = -2190.05776385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.27907408 eV
energy without entropy = -435.29070219 energy(sigma->0) = -435.28295012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.2940761E+00 (-0.2931075E+00)
number of electron 674.0000010 magnetization 69.7826811
augmentation part 188.6799148 magnetization 54.6283187
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14238.503547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99375E+01 rms(broyden)= 0.99371E+01
rms(prec ) = 0.10004E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65857982
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406889.78777384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21756404
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01188903
eigenvalues EBANDS = -2190.35210086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.57315016 eV
energy without entropy = -435.58503919 energy(sigma->0) = -435.57711317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.5664826E+02 (-0.1141386E+02)
number of electron 674.0000010 magnetization 66.4051206
augmentation part 198.5231887 magnetization 48.1157651
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.051573 electrons x Angstroem
Tr[quadrupol] -14229.452618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 0.412444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67404E+01 rms(broyden)= 0.67402E+01
rms(prec ) = 0.69239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
1.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06474906
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406161.28492877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.65402917
PAW double counting = 52078.06776818 -50369.23656916
entropy T*S EENTRO = 0.00522685
eigenvalues EBANDS = -2780.02193517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.92489188 eV
energy without entropy = -378.93011873 energy(sigma->0) = -378.92663416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9893
total energy-change (2. order) :-0.1167344E+03 (-0.1576229E+02)
number of electron 674.0000010 magnetization 63.2860222
augmentation part 194.5661981 magnetization 52.7985750
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.674536 electrons x Angstroem
Tr[quadrupol] -14253.326210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013311 eV
added-field ion interaction -15.457303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89585E+01 rms(broyden)= 0.89583E+01
rms(prec ) = 0.99832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
1.4201 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.18176940
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406982.17729378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.80607194
PAW double counting = 57290.32708435 -55627.88502373
entropy T*S EENTRO = 0.00029623
eigenvalues EBANDS = -1999.73892804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.65925569 eV
energy without entropy = -495.65955192 energy(sigma->0) = -495.65935444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9826
total energy-change (2. order) : 0.1089251E+03 (-0.5813494E+01)
number of electron 674.0000010 magnetization 61.4895625
augmentation part 201.4162353 magnetization 46.5336575
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.370382 electrons x Angstroem
Tr[quadrupol] -14241.376016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004013 eV
added-field ion interaction 7.382390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36065E+01 rms(broyden)= 0.36063E+01
rms(prec ) = 0.43394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9297
1.8712 0.6028 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.03075998
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406388.99386885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.08388088
PAW double counting = 60491.51123550 -58863.77999887
entropy T*S EENTRO = -0.00869847
eigenvalues EBANDS = -2477.40426512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.73418701 eV
energy without entropy = -386.72548854 energy(sigma->0) = -386.73128752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) :-0.1400918E+03 (-0.5080237E+01)
number of electron 674.0000011 magnetization 59.4708361
augmentation part 196.6396819 magnetization 46.8649656
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -3.444705 electrons x Angstroem
Tr[quadrupol] -14235.994889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.347142 eV
added-field ion interaction -27.548524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91645E+01 rms(broyden)= 0.91642E+01
rms(prec ) = 0.12705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8356
2.1714 0.7300 0.3132 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.75671655
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406311.93976046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.84914102
PAW double counting = 61299.31228966 -59675.73540628
entropy T*S EENTRO = 0.00360120
eigenvalues EBANDS = -2653.89934670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.82599707 eV
energy without entropy = -526.82959827 energy(sigma->0) = -526.82719747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10407
total energy-change (2. order) : 0.1394099E+03 (-0.3544976E+01)
number of electron 674.0000011 magnetization 58.1343457
augmentation part 201.4488637 magnetization 40.6801720
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.641159 electrons x Angstroem
Tr[quadrupol] -14242.484532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012026 eV
added-field ion interaction 10.866506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37000E+01 rms(broyden)= 0.36997E+01
rms(prec ) = 0.40774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7478
2.2372 0.7474 0.3806 0.2658 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.50686279
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406437.33622127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.36052296
PAW double counting = 62217.06721559 -60601.98134402
entropy T*S EENTRO = 0.00694176
eigenvalues EBANDS = -2423.86682864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41608288 eV
energy without entropy = -387.42302465 energy(sigma->0) = -387.41839680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9770
total energy-change (2. order) : 0.1216960E+02 (-0.7140191E+00)
number of electron 674.0000011 magnetization 57.3846499
augmentation part 201.3742650 magnetization 40.7585770
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.081131 electrons x Angstroem
Tr[quadrupol] -14241.978693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction -0.648833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19098E+01 rms(broyden)= 0.19097E+01
rms(prec ) = 0.21334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7027
1.9974 0.7305 0.7305 0.3254 0.3254 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00335785
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406442.61722476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.00955289
PAW double counting = 62465.78630072 -60851.63483976
entropy T*S EENTRO = -0.00238059
eigenvalues EBANDS = -2392.61801564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.24648135 eV
energy without entropy = -375.24410075 energy(sigma->0) = -375.24568782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) :-0.4099255E+01 (-0.5554231E+00)
number of electron 674.0000011 magnetization 56.2753289
augmentation part 200.9978169 magnetization 39.9146608
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.189840 electrons x Angstroem
Tr[quadrupol] -14240.874069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001054 eV
added-field ion interaction -2.084627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14205E+01 rms(broyden)= 0.14204E+01
rms(prec ) = 0.15254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
1.9705 0.7915 0.7915 0.5155 0.3001 0.3001 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56670195
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406433.90662213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.95388113
PAW double counting = 61914.51891137 -60292.67664943
entropy T*S EENTRO = -0.00730026
eigenvalues EBANDS = -2408.62142725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.34573668 eV
energy without entropy = -379.33843642 energy(sigma->0) = -379.34330326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) :-0.2663189E+01 (-0.1816372E+00)
number of electron 674.0000011 magnetization 54.2252311
augmentation part 200.8164850 magnetization 38.4319558
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.129032 electrons x Angstroem
Tr[quadrupol] -14241.648278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000487 eV
added-field ion interaction -1.031914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12922E+01 rms(broyden)= 0.12922E+01
rms(prec ) = 0.13629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6843
2.0623 0.9140 0.7368 0.7368 0.3348 0.3348 0.1071 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61998174
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406459.43165092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.67233815
PAW double counting = 61901.23482287 -60278.51428295
entropy T*S EENTRO = -0.00688339
eigenvalues EBANDS = -2385.41001896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.00892552 eV
energy without entropy = -382.00204213 energy(sigma->0) = -382.00663105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) :-0.1325896E+01 (-0.6803983E-01)
number of electron 674.0000011 magnetization 52.2524696
augmentation part 200.6058722 magnetization 36.4292727
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.087891 electrons x Angstroem
Tr[quadrupol] -14243.015127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000226 eV
added-field ion interaction -0.178427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10501E+01 rms(broyden)= 0.10501E+01
rms(prec ) = 0.11067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
2.1403 1.0334 0.7597 0.7597 0.5241 0.1071 0.3057 0.3057 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47373019
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406508.72169124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.34213434
PAW double counting = 62072.47243170 -60451.06803409
entropy T*S EENTRO = -0.00930431
eigenvalues EBANDS = -2335.65085618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33482166 eV
energy without entropy = -383.32551735 energy(sigma->0) = -383.33172022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) :-0.2047620E+01 (-0.5238317E-01)
number of electron 674.0000011 magnetization 48.8536857
augmentation part 200.4985483 magnetization 32.9944377
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.095690 electrons x Angstroem
Tr[quadrupol] -14244.061383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction 0.376746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87902E+00 rms(broyden)= 0.87900E+00
rms(prec ) = 0.91306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
2.1558 1.0169 1.0169 0.7198 0.7198 0.1071 0.3116 0.3116 0.3199 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02886154
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406542.19381451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74809683
PAW double counting = 62143.77490276 -60523.23039551
entropy T*S EENTRO = -0.00325573
eigenvalues EBANDS = -2302.33360520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.38244188 eV
energy without entropy = -385.37918614 energy(sigma->0) = -385.38135663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11325
total energy-change (2. order) :-0.4817800E+01 (-0.1165265E+00)
number of electron 674.0000011 magnetization 44.6322592
augmentation part 200.3818780 magnetization 29.7015969
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.111680 electrons x Angstroem
Tr[quadrupol] -14245.075582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000365 eV
added-field ion interaction 0.772912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82681E+00 rms(broyden)= 0.82679E+00
rms(prec ) = 0.87316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
1.8956 1.8956 1.1993 0.6173 0.6173 0.5956 0.1071 0.3174 0.3174 0.2672
0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42493055
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406576.38175798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.89391070
PAW double counting = 62060.26345212 -60439.39578402
entropy T*S EENTRO = -0.00661089
eigenvalues EBANDS = -2270.82515023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.20024182 eV
energy without entropy = -390.19363092 energy(sigma->0) = -390.19803819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11813
total energy-change (2. order) :-0.5320743E+01 (-0.1816247E+00)
number of electron 674.0000011 magnetization 38.8290798
augmentation part 200.2326620 magnetization 24.8017138
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.194413 electrons x Angstroem
Tr[quadrupol] -14245.550645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001106 eV
added-field ion interaction -6.775305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73045E+00 rms(broyden)= 0.73043E+00
rms(prec ) = 0.79563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8327
2.6258 2.6258 1.1125 0.6653 0.6653 0.7441 0.1071 0.3183 0.3183 0.3443
0.2577 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.87597256
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406605.07191229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.82573533
PAW double counting = 61846.00243633 -60223.44326013
entropy T*S EENTRO = -0.01082007
eigenvalues EBANDS = -2238.52590408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.52098441 eV
energy without entropy = -395.51016434 energy(sigma->0) = -395.51737772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12532
total energy-change (2. order) :-0.6210282E+01 (-0.3235071E+00)
number of electron 674.0000011 magnetization 36.7996408
augmentation part 200.1002222 magnetization 25.0038168
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.251062 electrons x Angstroem
Tr[quadrupol] -14246.190161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001844 eV
added-field ion interaction -11.745814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78566E+00 rms(broyden)= 0.78564E+00
rms(prec ) = 0.83366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8261
3.1178 2.5557 1.0322 0.8745 0.6553 0.6553 0.1071 0.3370 0.3370 0.3532
0.2698 0.2401 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.90472502
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406626.60399078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.30861110
PAW double counting = 61589.27156322 -59964.38168992
entropy T*S EENTRO = -0.01763888
eigenvalues EBANDS = -2217.03961364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.73126595 eV
energy without entropy = -401.71362707 energy(sigma->0) = -401.72538632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.1168750E+01 (-0.4377249E-01)
number of electron 674.0000011 magnetization 34.7736928
augmentation part 200.0893319 magnetization 23.7293676
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.265689 electrons x Angstroem
Tr[quadrupol] -14246.304465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002065 eV
added-field ion interaction -14.015544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67353E+00 rms(broyden)= 0.67353E+00
rms(prec ) = 0.70970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8259
3.5765 2.4401 0.9865 0.9865 0.6282 0.6282 0.4534 0.4534 0.1071 0.3005
0.3005 0.2761 0.2127 0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.63477431
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406629.37520288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.65238177
PAW double counting = 61562.58223532 -59937.49093358
entropy T*S EENTRO = -0.02106413
eigenvalues EBANDS = -2212.70897428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.90001553 eV
energy without entropy = -402.87895139 energy(sigma->0) = -402.89299415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11164
total energy-change (2. order) :-0.1914703E+01 (-0.4581698E-01)
number of electron 674.0000011 magnetization 28.0566488
augmentation part 200.0660841 magnetization 17.8599738
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.276176 electrons x Angstroem
Tr[quadrupol] -14246.372881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002231 eV
added-field ion interaction -15.392739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65579E+00 rms(broyden)= 0.65579E+00
rms(prec ) = 0.70106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9385
5.0753 2.2940 1.0786 1.0786 0.7104 0.7104 0.7493 0.6427 0.1071 0.3144
0.3144 0.3403 0.2591 0.2086 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.25741324
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406627.03109541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.24792936
PAW double counting = 61561.48628793 -59936.46004243
entropy T*S EENTRO = -0.01297145
eigenvalues EBANDS = -2214.12900733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.81471814 eV
energy without entropy = -404.80174669 energy(sigma->0) = -404.81039433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13474
total energy-change (2. order) :-0.4227289E+01 (-0.2669509E+00)
number of electron 674.0000011 magnetization 21.9150068
augmentation part 200.0259077 magnetization 13.8799048
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.282693 electrons x Angstroem
Tr[quadrupol] -14246.585625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002338 eV
added-field ion interaction -14.912557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57029E+00 rms(broyden)= 0.57028E+00
rms(prec ) = 0.60662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
7.9574 2.1607 1.3828 1.3828 0.9387 0.7000 0.7000 0.5888 0.1071 0.3848
0.3159 0.3159 0.2895 0.2630 0.2075 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.73748787
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406614.37802768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.99757522
PAW double counting = 61539.25130023 -59914.37691868
entropy T*S EENTRO = -0.01573783
eigenvalues EBANDS = -2228.08445426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.04200718 eV
energy without entropy = -409.02626936 energy(sigma->0) = -409.03676124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12937
total energy-change (2. order) :-0.2807520E+01 (-0.1519339E+00)
number of electron 674.0000010 magnetization 19.6942032
augmentation part 200.0018478 magnetization 14.6662686
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.237390 electrons x Angstroem
Tr[quadrupol] -14246.664578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001649 eV
added-field ion interaction -10.397875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58879E+00 rms(broyden)= 0.58877E+00
rms(prec ) = 0.59923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
8.8474 2.1573 1.4730 1.4730 0.9043 0.7077 0.7077 0.6041 0.1071 0.3914
0.3186 0.3186 0.2719 0.2719 0.2084 0.2084 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.25285991
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406592.51881699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46521958
PAW double counting = 61530.68845712 -59906.20821796
entropy T*S EENTRO = -0.02898343
eigenvalues EBANDS = -2254.32681326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84952708 eV
energy without entropy = -411.82054365 energy(sigma->0) = -411.83986594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10693
total energy-change (2. order) :-0.1611781E+01 (-0.1723191E-01)
number of electron 674.0000010 magnetization 18.6962460
augmentation part 200.0051084 magnetization 14.7080138
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.223247 electrons x Angstroem
Tr[quadrupol] -14246.549005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001458 eV
added-field ion interaction -8.446227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56878E+00 rms(broyden)= 0.56877E+00
rms(prec ) = 0.57545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0802
9.0024 2.1652 1.4842 1.4842 0.8964 0.7099 0.7099 0.6070 0.3871 0.3179
0.3179 0.1071 0.2684 0.2684 0.2069 0.1971 0.1565 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.20469790
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406578.24403692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81523560
PAW double counting = 61515.07654081 -59890.73276308
entropy T*S EENTRO = -0.02077910
eigenvalues EBANDS = -2270.38697118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.46130803 eV
energy without entropy = -413.44052893 energy(sigma->0) = -413.45438167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) :-0.5955258E+00 (-0.4869270E-02)
number of electron 674.0000010 magnetization 17.0312412
augmentation part 200.0169282 magnetization 13.4785084
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.222195 electrons x Angstroem
Tr[quadrupol] -14246.404301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001444 eV
added-field ion interaction -8.406439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55931E+00 rms(broyden)= 0.55931E+00
rms(prec ) = 0.56712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
9.5107 2.1842 1.4993 1.4993 0.9058 0.7148 0.7148 0.6074 0.4218 0.4218
0.1071 0.3873 0.3163 0.3163 0.2864 0.2636 0.2075 0.1957 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24449980
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406571.23956714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20943876
PAW double counting = 61499.93941650 -59875.58111846
entropy T*S EENTRO = -0.01650835
eigenvalues EBANDS = -2277.43976293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05683387 eV
energy without entropy = -414.04032552 energy(sigma->0) = -414.05133109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.3672477E+00 (-0.5976607E-02)
number of electron 674.0000010 magnetization 13.2807465
augmentation part 200.0212224 magnetization 10.4001086
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.219231 electrons x Angstroem
Tr[quadrupol] -14246.220166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001406 eV
added-field ion interaction -8.294282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55903E+00 rms(broyden)= 0.55903E+00
rms(prec ) = 0.56952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
10.8383 2.1961 1.5271 1.5271 0.9460 0.8203 0.8203 0.7085 0.7085 0.6055
0.4078 0.1071 0.3186 0.3186 0.2917 0.2917 0.2526 0.2075 0.1942 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.35669510
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406561.84108838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82611314
PAW double counting = 61480.16048966 -59855.79656949
entropy T*S EENTRO = -0.00749389
eigenvalues EBANDS = -2286.94899568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42408160 eV
energy without entropy = -414.41658771 energy(sigma->0) = -414.42158363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12261
total energy-change (2. order) :-0.5412316E+00 (-0.1771649E-01)
number of electron 674.0000010 magnetization 9.2333950
augmentation part 200.0373450 magnetization 7.3893994
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.200746 electrons x Angstroem
Tr[quadrupol] -14245.835188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001179 eV
added-field ion interaction -7.594955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47597E+00 rms(broyden)= 0.47596E+00
rms(prec ) = 0.48556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
13.1145 2.1402 1.6665 1.6665 1.1626 1.1626 0.8810 0.6985 0.6985 0.5626
0.5626 0.1071 0.3750 0.3143 0.3143 0.3289 0.2575 0.2575 0.2075 0.1945
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.05624968
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406542.33703103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20292464
PAW double counting = 61454.56629688 -59830.31667909
entropy T*S EENTRO = 0.01294163
eigenvalues EBANDS = -2306.97678383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96531318 eV
energy without entropy = -414.97825481 energy(sigma->0) = -414.96962706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11866
total energy-change (2. order) :-0.4794787E+00 (-0.1041893E-01)
number of electron 674.0000010 magnetization 7.2374102
augmentation part 200.0483570 magnetization 5.8732391
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.154406 electrons x Angstroem
Tr[quadrupol] -14245.206836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000697 eV
added-field ion interaction -4.459654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36462E+00 rms(broyden)= 0.36461E+00
rms(prec ) = 0.37720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
14.7233 2.0792 1.8785 1.8785 1.1629 1.1629 0.7072 0.7072 0.7170 0.6160
0.6160 0.4829 0.1071 0.3678 0.3150 0.3150 0.2933 0.2618 0.2434 0.2075
0.1945 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.19203212
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406515.08169888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54509006
PAW double counting = 61467.71935482 -59843.84408743
entropy T*S EENTRO = 0.01135629
eigenvalues EBANDS = -2336.81360685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44479193 eV
energy without entropy = -415.45614822 energy(sigma->0) = -415.44857736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10914
total energy-change (2. order) :-0.1180428E+00 (-0.4687065E-02)
number of electron 674.0000010 magnetization 5.6977059
augmentation part 200.0681472 magnetization 4.6127337
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.131481 electrons x Angstroem
Tr[quadrupol] -14244.607374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000506 eV
added-field ion interaction -3.405243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31984E+00 rms(broyden)= 0.31984E+00
rms(prec ) = 0.33764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
16.8183 1.9994 1.9994 1.9793 1.2478 1.2478 0.8124 0.8124 0.7022 0.7022
0.6598 0.5633 0.1071 0.3788 0.3154 0.3154 0.3052 0.2661 0.2527 0.2076
0.1947 0.1893 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.24663489
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406492.08318804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23656240
PAW double counting = 61502.91752277 -59879.54529087
entropy T*S EENTRO = 0.00707793
eigenvalues EBANDS = -2360.16892171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56283468 eV
energy without entropy = -415.56991262 energy(sigma->0) = -415.56519400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10727
total energy-change (2. order) :-0.3944259E+00 (-0.4145674E-02)
number of electron 674.0000011 magnetization 4.7973412
augmentation part 200.1134274 magnetization 3.9393410
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.113800 electrons x Angstroem
Tr[quadrupol] -14243.840899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -2.268249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21875E+00 rms(broyden)= 0.21874E+00
rms(prec ) = 0.23755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
19.6544 2.0696 2.0696 1.8451 1.5476 1.5476 0.9096 0.9096 0.6906 0.6906
0.6334 0.6334 0.4436 0.1071 0.3657 0.3152 0.3152 0.3131 0.2600 0.2529
0.2075 0.1945 0.1657 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38375574
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406461.30045439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57921229
PAW double counting = 61560.29159288 -59937.70563361
entropy T*S EENTRO = 0.00572324
eigenvalues EBANDS = -2391.03822473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95726063 eV
energy without entropy = -415.96298387 energy(sigma->0) = -415.95916838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10586
total energy-change (2. order) :-0.6247048E+00 (-0.3728780E-02)
number of electron 674.0000011 magnetization 4.4349866
augmentation part 200.1846157 magnetization 3.6670349
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.095182 electrons x Angstroem
Tr[quadrupol] -14242.977698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction -1.045195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15760E+00 rms(broyden)= 0.15760E+00
rms(prec ) = 0.17608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
21.1041 2.2803 2.2803 1.7902 1.7902 1.5712 0.9102 0.9102 0.6913 0.6913
0.6687 0.6687 0.5699 0.1071 0.3914 0.3154 0.3154 0.3259 0.3037 0.2611
0.2508 0.2075 0.1945 0.1658 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60692341
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406426.89691145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69035747
PAW double counting = 61615.24826263 -59993.45502735
entropy T*S EENTRO = 0.00490712
eigenvalues EBANDS = -2425.60724524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58196547 eV
energy without entropy = -416.58687259 energy(sigma->0) = -416.58360117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10361
total energy-change (2. order) :-0.3321028E+00 (-0.1925490E-02)
number of electron 674.0000011 magnetization 3.7696421
augmentation part 200.2105203 magnetization 3.0542964
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.047182 electrons x Angstroem
Tr[quadrupol] -14242.371084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -2.207365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12817E+00 rms(broyden)= 0.12816E+00
rms(prec ) = 0.13449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
21.8887 2.3479 2.3479 1.9293 1.9293 1.4297 0.9211 0.9211 0.6983 0.6983
0.7110 0.7110 0.5796 0.4216 0.1071 0.3536 0.3152 0.3152 0.3090 0.2686
0.2599 0.2524 0.2075 0.1945 0.1658 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44495309
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406409.37079338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24550936
PAW double counting = 61633.12765455 -60011.58321995
entropy T*S EENTRO = 0.00427442
eigenvalues EBANDS = -2441.60921429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91406826 eV
energy without entropy = -416.91834268 energy(sigma->0) = -416.91549307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) :-0.1726288E+00 (-0.1115496E-02)
number of electron 674.0000011 magnetization 3.0939216
augmentation part 200.2253631 magnetization 2.5240976
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.013019 electrons x Angstroem
Tr[quadrupol] -14241.967727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.803321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10437E+00 rms(broyden)= 0.10436E+00
rms(prec ) = 0.11086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
22.4396 2.4443 2.4443 1.8950 1.8950 1.4125 0.9435 0.9435 0.7042 0.7042
0.7505 0.7505 0.5680 0.4954 0.1071 0.3824 0.3155 0.3155 0.3187 0.3050
0.2603 0.2539 0.2075 0.1945 0.2159 0.1658 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84905722
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406394.26509924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97276384
PAW double counting = 61646.62411795 -60025.29713621
entropy T*S EENTRO = 0.00312120
eigenvalues EBANDS = -2457.80028977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08669707 eV
energy without entropy = -417.08981827 energy(sigma->0) = -417.08773747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10432
total energy-change (2. order) :-0.8351181E-01 (-0.6918293E-03)
number of electron 674.0000011 magnetization 1.9930804
augmentation part 200.2366047 magnetization 1.5592280
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000357 electrons x Angstroem
Tr[quadrupol] -14241.629365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.024164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86722E-01 rms(broyden)= 0.86720E-01
rms(prec ) = 0.89978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
22.9679 2.6248 2.6248 1.7628 1.7628 1.4280 1.0456 1.0456 0.8093 0.8093
0.6992 0.6992 0.5882 0.5882 0.1071 0.4187 0.3152 0.3152 0.3442 0.3096
0.2767 0.2613 0.2505 0.2075 0.1945 0.1658 0.1701 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62821968
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406382.97873561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81778344
PAW double counting = 61652.18717833 -60030.98223942
entropy T*S EENTRO = 0.00110972
eigenvalues EBANDS = -2469.67029297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17020888 eV
energy without entropy = -417.17131860 energy(sigma->0) = -417.17057878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.9565551E-01 (-0.9968300E-03)
number of electron 674.0000011 magnetization 1.3422544
augmentation part 200.2427603 magnetization 1.1430462
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.002998 electrons x Angstroem
Tr[quadrupol] -14241.068262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.202889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90414E-01 rms(broyden)= 0.90412E-01
rms(prec ) = 0.10324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
23.1343 2.6729 2.6729 1.5945 1.5945 1.5983 1.1529 1.1529 0.7955 0.7955
0.6974 0.6974 0.6702 0.5362 0.5362 0.1071 0.3776 0.3572 0.3151 0.3151
0.3100 0.2706 0.2603 0.2523 0.2075 0.1945 0.1716 0.1659 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44949355
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406365.78460222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64642111
PAW double counting = 61649.99246943 -60028.80773746
entropy T*S EENTRO = -0.00087625
eigenvalues EBANDS = -2486.58780049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26586439 eV
energy without entropy = -417.26498814 energy(sigma->0) = -417.26557231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11067
total energy-change (2. order) :-0.4370614E-01 (-0.8560814E-03)
number of electron 674.0000011 magnetization 0.6099070
augmentation part 200.2368747 magnetization 0.5425271
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.007769 electrons x Angstroem
Tr[quadrupol] -14240.682714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.502558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57256E-01 rms(broyden)= 0.57254E-01
rms(prec ) = 0.62332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
23.6253 2.7813 2.7813 2.0907 1.4135 1.4135 1.4281 1.0675 1.0675 0.7816
0.7816 0.6988 0.6988 0.6038 0.5749 0.4621 0.1071 0.3666 0.3151 0.3151
0.3269 0.3058 0.2629 0.2550 0.2509 0.2075 0.1945 0.1716 0.1659 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14982378
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406354.75473885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60260498
PAW double counting = 61633.38505095 -60011.94714551
entropy T*S EENTRO = -0.00072098
eigenvalues EBANDS = -2497.57121284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30957053 eV
energy without entropy = -417.30884955 energy(sigma->0) = -417.30933020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11452
total energy-change (2. order) :-0.1339485E+00 (-0.1086005E-02)
number of electron 674.0000011 magnetization -0.1791639
augmentation part 200.2323346 magnetization -0.1033196
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.003695 electrons x Angstroem
Tr[quadrupol] -14240.298226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.227976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56403E-01 rms(broyden)= 0.56400E-01
rms(prec ) = 0.61798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
24.0931 2.8399 2.8399 2.2794 1.5879 1.5879 1.6231 1.0635 1.0635 0.8028
0.8028 0.6997 0.6997 0.6310 0.5210 0.5210 0.1071 0.3990 0.3640 0.3152
0.3152 0.3051 0.3051 0.2593 0.2515 0.2515 0.2075 0.1945 0.1715 0.1659
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42440664
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406342.49246952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46674072
PAW double counting = 61621.90678498 -60000.27039922
entropy T*S EENTRO = -0.00069359
eigenvalues EBANDS = -2510.30465700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44351904 eV
energy without entropy = -417.44282545 energy(sigma->0) = -417.44328784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11761
total energy-change (2. order) :-0.9628976E-01 (-0.1273505E-02)
number of electron 674.0000011 magnetization -0.4812238
augmentation part 200.2325954 magnetization -0.2579358
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.009979 electrons x Angstroem
Tr[quadrupol] -14239.861451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.585944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68004E-01 rms(broyden)= 0.68003E-01
rms(prec ) = 0.74336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
24.2999 3.8653 2.2827 2.2827 1.7386 1.6209 1.6209 1.1142 1.1142 0.8188
0.8188 0.6990 0.6990 0.6229 0.5645 0.5645 0.4535 0.1071 0.3669 0.3152
0.3152 0.3285 0.3112 0.2601 0.2601 0.2524 0.2075 0.1945 0.2252 0.1714
0.1659 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06643643
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406329.20261980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34741104
PAW double counting = 61620.80803801 -59999.11051170
entropy T*S EENTRO = -0.00022627
eigenvalues EBANDS = -2523.27510444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53980880 eV
energy without entropy = -417.53958253 energy(sigma->0) = -417.53973337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11223
total energy-change (2. order) :-0.5105771E-01 (-0.5657788E-03)
number of electron 674.0000011 magnetization -0.4957675
augmentation part 200.2323218 magnetization -0.2273624
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.020862 electrons x Angstroem
Tr[quadrupol] -14239.628320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.162755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57000E-01 rms(broyden)= 0.56999E-01
rms(prec ) = 0.59650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
24.3939 4.9408 2.3662 2.3662 1.6972 1.4465 1.4465 1.3216 1.3216 0.8703
0.8703 0.6974 0.6974 0.6409 0.6409 0.5322 0.5322 0.1071 0.3786 0.3695
0.3152 0.3152 0.3036 0.3036 0.2605 0.2514 0.2514 0.2075 0.1945 0.1659
0.1670 0.1714 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.48961525
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406322.57038302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28573290
PAW double counting = 61622.45277243 -60000.74000520
entropy T*S EENTRO = 0.00025724
eigenvalues EBANDS = -2529.33562406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59086651 eV
energy without entropy = -417.59112376 energy(sigma->0) = -417.59095226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11739
total energy-change (2. order) :-0.7920466E-01 (-0.7699823E-03)
number of electron 674.0000011 magnetization -0.3051167
augmentation part 200.2305784 magnetization -0.0619764
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.039107 electrons x Angstroem
Tr[quadrupol] -14239.420654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -2.062976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41933E-01 rms(broyden)= 0.41933E-01
rms(prec ) = 0.43097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5284
24.3620 5.4501 2.4957 2.4957 1.5768 1.4146 1.4146 1.4036 1.4036 0.8989
0.8989 0.6975 0.6975 0.6865 0.6865 0.5461 0.4699 0.4699 0.1071 0.3797
0.3492 0.3152 0.3152 0.3084 0.2875 0.2606 0.2516 0.2489 0.2075 0.1945
0.1715 0.1677 0.1660 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58936249
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406317.41406737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21620739
PAW double counting = 61623.32761079 -60001.56672960
entropy T*S EENTRO = 0.00016634
eigenvalues EBANDS = -2533.64938917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67007118 eV
energy without entropy = -417.67023752 energy(sigma->0) = -417.67012662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11326
total energy-change (2. order) :-0.3871153E-01 (-0.3820308E-03)
number of electron 674.0000011 magnetization -0.2044795
augmentation part 200.2271215 magnetization -0.0289012
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.053823 electrons x Angstroem
Tr[quadrupol] -14239.341861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -2.678677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26582E-01 rms(broyden)= 0.26581E-01
rms(prec ) = 0.27163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
24.4581 6.1276 2.5917 2.5917 1.4212 1.4212 1.5368 1.4590 1.4590 0.8825
0.8825 0.8233 0.8233 0.6985 0.6985 0.6012 0.5432 0.5432 0.1071 0.3957
0.3714 0.3152 0.3152 0.3123 0.3123 0.2710 0.2607 0.2503 0.2480 0.2075
0.1945 0.1715 0.1675 0.1657 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97362124
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406315.89834157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19863879
PAW double counting = 61622.82473073 -60001.01178082
entropy T*S EENTRO = -0.00000215
eigenvalues EBANDS = -2534.62241687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70878270 eV
energy without entropy = -417.70878055 energy(sigma->0) = -417.70878199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11603
total energy-change (2. order) :-0.5896993E-01 (-0.4154175E-03)
number of electron 674.0000011 magnetization -0.2201948
augmentation part 200.2263306 magnetization -0.1002925
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.068249 electrons x Angstroem
Tr[quadrupol] -14239.255424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -3.193014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21387E-01 rms(broyden)= 0.21386E-01
rms(prec ) = 0.22239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5715
24.5859 7.4911 2.6834 2.6834 1.7076 1.4765 1.4765 1.4924 1.4924 0.9312
0.9312 0.8127 0.8127 0.6981 0.6981 0.6329 0.6329 0.5650 0.5650 0.1071
0.3873 0.3637 0.3152 0.3152 0.3092 0.3092 0.2678 0.2605 0.2518 0.2464
0.2075 0.1945 0.1715 0.1676 0.1661 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.45923280
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406313.82110369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14794823
PAW double counting = 61623.87742963 -60002.06353481
entropy T*S EENTRO = -0.00021581
eigenvalues EBANDS = -2536.19427694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76775264 eV
energy without entropy = -417.76753683 energy(sigma->0) = -417.76768070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11344
total energy-change (2. order) :-0.6359792E-01 (-0.2433749E-03)
number of electron 674.0000011 magnetization -0.1483510
augmentation part 200.2282758 magnetization -0.0473551
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.078134 electrons x Angstroem
Tr[quadrupol] -14239.170059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction -3.422328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17195E-01 rms(broyden)= 0.17194E-01
rms(prec ) = 0.18771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6035
24.5704 9.0647 2.8145 2.8145 1.9687 1.5444 1.5444 1.4505 1.4505 1.0025
1.0025 0.8278 0.8036 0.8036 0.6980 0.6980 0.6351 0.5376 0.5376 0.1071
0.3991 0.3713 0.3152 0.3152 0.3423 0.3065 0.3065 0.2663 0.2599 0.2517
0.2466 0.2075 0.1945 0.1715 0.1676 0.1661 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22987613
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406311.17325089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07462450
PAW double counting = 61627.81781705 -60006.06884467
entropy T*S EENTRO = -0.00026077
eigenvalues EBANDS = -2538.53807985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83135056 eV
energy without entropy = -417.83108979 energy(sigma->0) = -417.83126363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11615
total energy-change (2. order) :-0.9226118E-01 (-0.2291792E-03)
number of electron 674.0000011 magnetization -0.0694965
augmentation part 200.2298507 magnetization -0.0062604
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.088026 electrons x Angstroem
Tr[quadrupol] -14239.122650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -3.592987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11107E-01 rms(broyden)= 0.11107E-01
rms(prec ) = 0.11678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6241
24.4527 10.3851 2.9078 2.9078 2.1473 1.5645 1.5645 1.5274 1.5274 1.0330
1.0330 0.9168 0.6979 0.6979 0.7921 0.7921 0.6365 0.5672 0.5672 0.5034
0.1071 0.3866 0.3675 0.3152 0.3152 0.3121 0.3121 0.2846 0.2639 0.2587
0.2524 0.2460 0.2075 0.1945 0.1715 0.1676 0.1661 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05916957
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406309.78758519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98311953
PAW double counting = 61630.29943870 -60008.59219742
entropy T*S EENTRO = -0.00034793
eigenvalues EBANDS = -2539.71197695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92361174 eV
energy without entropy = -417.92326381 energy(sigma->0) = -417.92349576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10926
total energy-change (2. order) :-0.3182606E-01 (-0.6420667E-04)
number of electron 674.0000011 magnetization -0.0454201
augmentation part 200.2302705 magnetization -0.0111230
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.094817 electrons x Angstroem
Tr[quadrupol] -14239.133014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction -3.587253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82280E-02 rms(broyden)= 0.82275E-02
rms(prec ) = 0.91892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6289
24.4065 11.2643 2.9903 2.9903 2.3311 1.5629 1.5629 1.5685 1.5685 1.0585
1.0585 0.9422 0.8159 0.8159 0.6980 0.6980 0.6449 0.5576 0.5576 0.5726
0.1071 0.4089 0.3741 0.3617 0.3152 0.3152 0.3094 0.3094 0.2714 0.2610
0.2580 0.2515 0.2462 0.2075 0.1945 0.1715 0.1676 0.1661 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06486725
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406310.00584841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95712461
PAW double counting = 61630.38523484 -60008.68519884
entropy T*S EENTRO = -0.00034060
eigenvalues EBANDS = -2539.49804460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.95543780 eV
energy without entropy = -417.95509720 energy(sigma->0) = -417.95532427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10282
total energy-change (2. order) :-0.6817944E-02 (-0.2263804E-04)
number of electron 674.0000011 magnetization -0.0316029
augmentation part 200.2313665 magnetization -0.0093850
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.100561 electrons x Angstroem
Tr[quadrupol] -14239.144411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction -3.504538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43515E-02 rms(broyden)= 0.43510E-02
rms(prec ) = 0.47526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
24.3699 11.6651 2.9690 2.9690 2.3713 1.6530 1.6530 1.5530 1.5530 1.0627
1.0627 0.9936 0.8366 0.8366 0.6980 0.6980 0.7210 0.6043 0.6043 0.5490
0.5490 0.1071 0.3869 0.3722 0.3152 0.3152 0.3319 0.3061 0.3061 0.2075
0.2687 0.2605 0.2511 0.2511 0.2454 0.1945 0.1715 0.1676 0.1661 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14754976
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406310.11707725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94892313
PAW double counting = 61631.28228454 -60009.60797842
entropy T*S EENTRO = -0.00042892
eigenvalues EBANDS = -2539.44229653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96225574 eV
energy without entropy = -417.96182682 energy(sigma->0) = -417.96211277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8635
total energy-change (2. order) :-0.1051347E-02 (-0.7188064E-05)
number of electron 674.0000011 magnetization -0.0122632
augmentation part 200.2313414 magnetization 0.0043186
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.103798 electrons x Angstroem
Tr[quadrupol] -14239.166401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction -3.307678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35335E-02 rms(broyden)= 0.35332E-02
rms(prec ) = 0.43051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6035
24.3416 11.8560 2.8969 2.8969 2.2029 2.2029 1.5437 1.5437 1.3509 1.3509
1.0647 1.0647 0.8406 0.8406 0.8277 0.6980 0.6980 0.6436 0.6436 0.5471
0.5471 0.1071 0.3904 0.3904 0.3576 0.3152 0.3152 0.3120 0.3120 0.2990
0.2075 0.1945 0.2664 0.2603 0.2521 0.2476 0.2443 0.1715 0.1676 0.1657
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34438986
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406310.50189179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94948299
PAW double counting = 61631.05117879 -60009.37934749
entropy T*S EENTRO = -0.00041464
eigenvalues EBANDS = -2539.25347275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96330709 eV
energy without entropy = -417.96289245 energy(sigma->0) = -417.96316888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8003
total energy-change (2. order) :-0.3801316E-03 (-0.3750807E-05)
number of electron 674.0000011 magnetization -0.0027016
augmentation part 200.2308257 magnetization 0.0072677
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.106622 electrons x Angstroem
Tr[quadrupol] -14239.210934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction -2.761414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23316E-02 rms(broyden)= 0.23313E-02
rms(prec ) = 0.27274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5907
24.3293 11.9416 2.9848 2.9848 2.2311 2.2311 1.5279 1.5279 1.4100 1.4100
1.0118 1.0118 0.8751 0.8751 0.8697 0.6980 0.6980 0.7324 0.7324 0.5466
0.5466 0.5214 0.1071 0.4004 0.3716 0.3555 0.3152 0.3152 0.3099 0.3099
0.2866 0.2075 0.1945 0.2661 0.2604 0.2514 0.2477 0.2437 0.1715 0.1676
0.1657 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.89063687
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406311.09874685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95253330
PAW double counting = 61630.30033629 -60008.62209150
entropy T*S EENTRO = -0.00042133
eigenvalues EBANDS = -2539.21270194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96368722 eV
energy without entropy = -417.96326589 energy(sigma->0) = -417.96354678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7275
total energy-change (2. order) :-0.4992447E-03 (-0.1842970E-05)
number of electron 674.0000011 magnetization 0.0110341
augmentation part 200.2310509 magnetization 0.0171156
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.108239 electrons x Angstroem
Tr[quadrupol] -14239.232787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -2.480354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19651E-02 rms(broyden)= 0.19649E-02
rms(prec ) = 0.24087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5846
24.3078 12.0053 3.0253 3.0253 2.3963 2.3963 1.5262 1.5262 1.4647 1.4647
1.2707 1.0256 1.0256 0.8192 0.8192 0.6980 0.6980 0.8146 0.6412 0.6135
0.5485 0.5485 0.1071 0.4165 0.3890 0.3669 0.3152 0.3152 0.3333 0.3075
0.3075 0.2075 0.1945 0.2787 0.2647 0.2598 0.2522 0.2465 0.2427 0.1715
0.1676 0.1657 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.17168664
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406311.42233499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95231471
PAW double counting = 61630.36732866 -60008.69487208
entropy T*S EENTRO = -0.00042870
eigenvalues EBANDS = -2539.16464865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96418647 eV
energy without entropy = -417.96375777 energy(sigma->0) = -417.96404357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7235
total energy-change (2. order) :-0.3817433E-03 (-0.1690750E-05)
number of electron 674.0000011 magnetization 0.0156649
augmentation part 200.2310953 magnetization 0.0167443
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.112942 electrons x Angstroem
Tr[quadrupol] -14239.032334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -6.631838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33034E-02 rms(broyden)= 0.33033E-02
rms(prec ) = 0.46662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5822
24.2990 12.0567 3.3159 2.8742 2.6093 2.6093 1.5364 1.5364 1.5273 1.5273
1.3330 1.0569 1.0569 0.8372 0.8372 0.6980 0.6980 0.7781 0.6741 0.6741
0.5498 0.5498 0.5514 0.1071 0.3905 0.3905 0.3152 0.3152 0.3529 0.3292
0.3083 0.3083 0.2075 0.1945 0.2747 0.2646 0.2596 0.2519 0.2468 0.2423
0.1715 0.1676 0.1657 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02017174
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406311.93495533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95314377
PAW double counting = 61630.24820884 -60008.57922508
entropy T*S EENTRO = -0.00044212
eigenvalues EBANDS = -2534.49823797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96456821 eV
energy without entropy = -417.96412609 energy(sigma->0) = -417.96442084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6663
total energy-change (2. order) :-0.1923417E-03 (-0.6739593E-06)
number of electron 674.0000011 magnetization 0.0111521
augmentation part 200.2308962 magnetization 0.0104704
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.115951 electrons x Angstroem
Tr[quadrupol] -14238.949846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction -8.538289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21800E-02 rms(broyden)= 0.21798E-02
rms(prec ) = 0.31760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6183
24.2228 12.0633 3.8889 2.4263 2.1686 2.1686 1.5150 1.5150 1.4109 1.4109
0.9366 0.8878 0.8878 0.7162 0.7162 0.6024 0.6024 0.5447 0.5447 0.0906
0.4302 0.4057 0.3676 0.3676 0.1715 0.1675 0.1659 0.1657 0.1945 0.2081
0.3230 0.3116 0.3061 0.2909 0.2719 0.2430 0.2464 0.2524 0.2591 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11370082
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406312.29052363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95476059
PAW double counting = 61629.81234474 -60008.13849243
entropy T*S EENTRO = -0.00042585
eigenvalues EBANDS = -2532.24289272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96476055 eV
energy without entropy = -417.96433470 energy(sigma->0) = -417.96461860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6678
total energy-change (2. order) :-0.3217145E-03 (-0.6729047E-06)
number of electron 674.0000011 magnetization 0.0094751
augmentation part 200.2310851 magnetization 0.0092599
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.117130 electrons x Angstroem
Tr[quadrupol] -14238.900626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -9.673513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13234E-02 rms(broyden)= 0.13231E-02
rms(prec ) = 0.17028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5996
24.2214 12.0540 3.9701 2.5105 2.2277 2.2277 1.5107 1.5107 1.4440 1.4440
0.9222 0.9222 0.9266 0.7059 0.7059 0.6206 0.5882 0.5882 0.5346 0.5346
0.0767 0.4025 0.4025 0.3569 0.3569 0.1715 0.1676 0.1660 0.1657 0.2080
0.1944 0.3197 0.3069 0.3006 0.2795 0.2724 0.2426 0.2468 0.2525 0.2592
0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.97846895
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406312.44106611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95407047
PAW double counting = 61629.96400413 -60008.29408785
entropy T*S EENTRO = -0.00043429
eigenvalues EBANDS = -2530.95280549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96508227 eV
energy without entropy = -417.96464797 energy(sigma->0) = -417.96493750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5602
total energy-change (2. order) :-0.2448419E-03 (-0.3003197E-06)
number of electron 674.0000011 magnetization 0.0074640
augmentation part 200.2309856 magnetization 0.0074785
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.117347 electrons x Angstroem
Tr[quadrupol] -14238.887544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -10.041529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85503E-03 rms(broyden)= 0.85453E-03
rms(prec ) = 0.10361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
24.2237 12.0400 3.9911 2.5639 2.2442 2.2442 1.5079 1.5079 1.4536 1.4536
0.9314 0.9314 0.9169 0.7139 0.7139 0.6603 0.6603 0.6538 0.5569 0.5569
0.0607 0.4518 0.4071 0.3749 0.3681 0.1715 0.1676 0.1657 0.1660 0.1944
0.2078 0.3292 0.3169 0.3054 0.2870 0.2870 0.2427 0.2465 0.2694 0.2523
0.2589 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.61045170
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406312.65536222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95449921
PAW double counting = 61629.85242884 -60008.18162583
entropy T*S EENTRO = -0.00042833
eigenvalues EBANDS = -2530.37205842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96532711 eV
energy without entropy = -417.96489878 energy(sigma->0) = -417.96518433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5490
total energy-change (2. order) :-0.2341688E-03 (-0.2074436E-06)
number of electron 674.0000011 magnetization 0.0044354
augmentation part 200.2308583 magnetization 0.0049099
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.117368 electrons x Angstroem
Tr[quadrupol] -14238.889440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -10.043348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96665E-03 rms(broyden)= 0.96630E-03
rms(prec ) = 0.13621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
24.2428 12.0144 4.0571 2.6236 2.2347 2.2347 1.5136 1.5136 1.4933 1.4933
1.0852 1.0852 0.8926 0.8926 0.7741 0.7741 0.6357 0.6357 0.5698 0.5698
0.5352 0.0628 0.4065 0.4065 0.3658 0.3658 0.1715 0.1676 0.1657 0.1659
0.1944 0.2078 0.3208 0.3166 0.3052 0.2912 0.2719 0.2427 0.2465 0.2637
0.2519 0.2558 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.60863201
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406312.82643141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95492497
PAW double counting = 61629.72698769 -60008.05507301
entropy T*S EENTRO = -0.00042988
eigenvalues EBANDS = -2530.20093958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96556128 eV
energy without entropy = -417.96513139 energy(sigma->0) = -417.96541798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4413
total energy-change (2. order) :-0.2349521E-03 (-0.1216480E-06)
number of electron 674.0000011 magnetization 0.0004345
augmentation part 200.2307898 magnetization 0.0015711
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.117406 electrons x Angstroem
Tr[quadrupol] -14238.905418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -9.696308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51399E-03 rms(broyden)= 0.51334E-03
rms(prec ) = 0.64162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5710
24.2563 11.9884 4.2918 3.0276 2.1088 2.1088 2.1028 1.5051 1.5051 1.2780
1.2780 1.0778 1.0778 0.8246 0.7313 0.7313 0.7442 0.6218 0.6218 0.5526
0.5526 0.0558 0.4932 0.4018 0.3849 0.3618 0.3523 0.1715 0.1676 0.1657
0.1659 0.1944 0.2078 0.3191 0.3135 0.3050 0.2921 0.2717 0.2636 0.2427
0.2590 0.2465 0.2489 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.95567184
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406312.93076095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95510512
PAW double counting = 61629.62201763 -60007.94967698
entropy T*S EENTRO = -0.00043005
eigenvalues EBANDS = -2530.44449080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96579623 eV
energy without entropy = -417.96536618 energy(sigma->0) = -417.96565288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4775
total energy-change (2. order) :-0.3724656E-03 (-0.1491193E-06)
number of electron 674.0000011 magnetization 0.0001439
augmentation part 200.2307503 magnetization 0.0018504
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.117538 electrons x Angstroem
Tr[quadrupol] -14238.920317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -9.356539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40313E-03 rms(broyden)= 0.40230E-03
rms(prec ) = 0.42091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5604
21.4474 11.7587 4.3902 2.8435 2.2936 1.9799 1.6190 1.6190 1.4756 1.2912
0.9660 0.7992 0.7889 0.7889 0.6138 0.6138 0.0476 0.5798 0.5577 0.5091
0.4222 0.3969 0.3659 0.3587 0.1945 0.1714 0.1675 0.1657 0.1659 0.3358
0.3076 0.3076 0.3021 0.2729 0.2639 0.2570 0.2386 0.2495 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.29544038
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406313.03954428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95506916
PAW double counting = 61629.56499149 -60007.89319213
entropy T*S EENTRO = -0.00042966
eigenvalues EBANDS = -2530.67527161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96616869 eV
energy without entropy = -417.96573904 energy(sigma->0) = -417.96602548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3844
total energy-change (2. order) :-0.3348091E-03 (-0.1005718E-06)
number of electron 674.0000011 magnetization 0.0000661
augmentation part 200.2307657 magnetization 0.0013876
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.117303 electrons x Angstroem
Tr[quadrupol] -14238.953527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -8.637871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58766E-03 rms(broyden)= 0.58709E-03
rms(prec ) = 0.77805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
21.4365 11.7842 4.4289 3.1531 2.2850 2.1325 1.6421 1.6421 1.4210 1.4210
1.0195 0.8747 0.8747 0.7778 0.6337 0.6337 0.0526 0.6190 0.5409 0.5409
0.4221 0.4038 0.4038 0.1714 0.1675 0.1656 0.1659 0.1945 0.3697 0.3396
0.3396 0.3041 0.3041 0.3052 0.2729 0.2640 0.2379 0.2566 0.2498 0.2452
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.01410951
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406313.12141965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95491430
PAW double counting = 61629.63687872 -60007.96631819
entropy T*S EENTRO = -0.00042975
eigenvalues EBANDS = -2531.31100640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96650350 eV
energy without entropy = -417.96607375 energy(sigma->0) = -417.96636025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) :-0.2249035E-03 (-0.7264864E-07)
number of electron 674.0000011 magnetization 0.0006012
augmentation part 200.2307458 magnetization 0.0016489
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.117216 electrons x Angstroem
Tr[quadrupol] -14238.986452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction -7.932006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43078E-03 rms(broyden)= 0.43003E-03
rms(prec ) = 0.55112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
21.4406 11.8081 4.6602 3.4455 2.2547 2.2547 1.6580 1.6580 1.4911 1.4911
1.1044 0.8980 0.8980 0.7855 0.6491 0.6491 0.6369 0.5760 0.5482 0.0507
0.4843 0.4233 0.4005 0.3694 0.3574 0.1944 0.1715 0.1676 0.1656 0.1660
0.3346 0.3207 0.3069 0.2986 0.2986 0.2373 0.2725 0.2640 0.2563 0.2498
0.2451 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.71997488
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406313.18701152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95492150
PAW double counting = 61629.66034950 -60007.99026456
entropy T*S EENTRO = -0.00042897
eigenvalues EBANDS = -2531.95103717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96672841 eV
energy without entropy = -417.96629944 energy(sigma->0) = -417.96658542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4033
total energy-change (2. order) :-0.2011239E-03 (-0.8707082E-07)
number of electron 674.0000011 magnetization 0.0001807
augmentation part 200.2307095 magnetization 0.0008132
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.117184 electrons x Angstroem
Tr[quadrupol] -14239.019418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction -7.230531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27463E-03 rms(broyden)= 0.27344E-03
rms(prec ) = 0.32740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
21.4218 11.7981 5.3524 3.5568 2.3164 2.3164 1.6342 1.6342 1.5824 1.5824
1.2400 0.9351 0.9351 0.8054 0.7276 0.6390 0.6390 0.6356 0.5740 0.0511
0.5076 0.4536 0.4237 0.3952 0.3687 0.3554 0.1945 0.1715 0.1657 0.1660
0.1676 0.3345 0.3130 0.3065 0.2976 0.2803 0.2372 0.2711 0.2639 0.2556
0.2492 0.2453 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.42145019
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406313.25572017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95498655
PAW double counting = 61629.68181543 -60008.01206845
entropy T*S EENTRO = -0.00043011
eigenvalues EBANDS = -2532.58373091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96692953 eV
energy without entropy = -417.96649942 energy(sigma->0) = -417.96678616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3431
total energy-change (2. order) :-0.1373523E-03 (-0.4620045E-07)
number of electron 674.0000011 magnetization 0.0001063
augmentation part 200.2306961 magnetization 0.0006589
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.117041 electrons x Angstroem
Tr[quadrupol] -14239.052727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -6.523327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25391E-03 rms(broyden)= 0.25263E-03
rms(prec ) = 0.30880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
21.5504 11.7818 6.1934 3.6842 2.4245 2.2974 1.8726 1.6493 1.6493 1.4151
1.4151 0.9426 0.9426 0.8568 0.7893 0.6526 0.6526 0.6317 0.0508 0.5907
0.5546 0.4794 0.4231 0.3996 0.1715 0.1676 0.1657 0.1660 0.1947 0.3693
0.3519 0.3519 0.3317 0.3067 0.3011 0.3011 0.2361 0.2447 0.2453 0.2491
0.2557 0.2756 0.2628 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.12865522
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406313.28685883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95496793
PAW double counting = 61629.67969851 -60008.01002392
entropy T*S EENTRO = -0.00043198
eigenvalues EBANDS = -2533.25984175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96706688 eV
energy without entropy = -417.96663490 energy(sigma->0) = -417.96692289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3443
total energy-change (2. order) :-0.8616346E-04 (-0.5051554E-07)
number of electron 674.0000011 magnetization -0.0012197
augmentation part 200.2306769 magnetization -0.0008185
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.116943 electrons x Angstroem
Tr[quadrupol] -14239.086604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction -5.820026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21838E-03 rms(broyden)= 0.21690E-03
rms(prec ) = 0.27617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
12.0036 6.7301 6.7301 3.5557 2.3506 2.3506 1.7492 1.4519 1.4519 0.9420
0.9420 1.0074 0.8362 0.8362 0.7855 0.6411 0.5871 0.5871 0.0553 0.5188
0.4738 0.4197 0.3793 0.3657 0.3443 0.1714 0.1675 0.1657 0.1658 0.3281
0.3084 0.2961 0.2824 0.2726 0.2627 0.2571 0.2396 0.2489 0.2473 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.83195691
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406313.30706542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95497611
PAW double counting = 61629.66620190 -60007.99644820
entropy T*S EENTRO = -0.00043149
eigenvalues EBANDS = -2533.94311080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96715305 eV
energy without entropy = -417.96672155 energy(sigma->0) = -417.96700922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3242
total energy-change (2. order) :-0.7060969E-04 (-0.4348309E-07)
number of electron 674.0000011 magnetization -0.0015206
augmentation part 200.2306835 magnetization -0.0009052
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.116864 electrons x Angstroem
Tr[quadrupol] -14239.102598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction -5.467430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14818E-03 rms(broyden)= 0.14598E-03
rms(prec ) = 0.17086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
12.0547 7.1835 7.1835 3.7172 2.4810 2.2981 1.8033 1.5187 1.5187 1.0191
1.0191 0.9516 0.9516 0.8068 0.8068 0.6941 0.6016 0.5582 0.5320 0.5320
0.0598 0.4243 0.4085 0.3760 0.3638 0.3445 0.1714 0.1675 0.1658 0.1658
0.3279 0.3071 0.2959 0.2787 0.2712 0.2628 0.2368 0.2519 0.2421 0.2465
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.18455391
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406313.29366878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95484871
PAW double counting = 61629.64522086 -60007.97525923
entropy T*S EENTRO = -0.00043182
eigenvalues EBANDS = -2534.30925525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96722366 eV
energy without entropy = -417.96679184 energy(sigma->0) = -417.96707972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.4004317E-04 (-0.4007968E-07)
number of electron 674.0000011 magnetization -0.0008259
augmentation part 200.2306850 magnetization -0.0002492
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.116835 electrons x Angstroem
Tr[quadrupol] -14239.136601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000399 eV
added-field ion interaction -4.768862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93606E-04 rms(broyden)= 0.90078E-04
rms(prec ) = 0.10445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
12.1657 7.9801 7.2505 3.7119 2.5922 2.2589 1.9011 1.5952 1.4130 1.1219
1.1219 0.9970 0.9970 0.8126 0.8126 0.7524 0.0650 0.6173 0.5677 0.5677
0.5100 0.5100 0.4179 0.3838 0.1715 0.1676 0.1657 0.1658 0.3636 0.3448
0.3268 0.3152 0.3033 0.2948 0.2787 0.2710 0.2627 0.2362 0.2507 0.2416
0.2462 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88312149
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406313.28140486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95476724
PAW double counting = 61629.63702857 -60007.96691538
entropy T*S EENTRO = -0.00043264
eigenvalues EBANDS = -2535.02019607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96726370 eV
energy without entropy = -417.96683106 energy(sigma->0) = -417.96711949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2732
total energy-change (2. order) :-0.1178166E-04 (-0.1873253E-07)
number of electron 674.0000011 magnetization -0.0003102
augmentation part 200.2306814 magnetization 0.0000091
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.116849 electrons x Angstroem
Tr[quadrupol] -14239.171617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000399 eV
added-field ion interaction -4.072201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59358E-04 rms(broyden)= 0.53634E-04
rms(prec ) = 0.58462E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
12.1967 9.0726 6.5303 3.7732 2.6866 2.2377 2.1574 1.5684 1.5684 1.0844
1.0844 0.9935 0.9935 0.8355 0.8355 0.7782 0.6351 0.6131 0.5680 0.5249
0.5249 0.0675 0.4080 0.4080 0.1714 0.1653 0.1658 0.1676 0.3806 0.3659
0.3502 0.3288 0.2220 0.3092 0.2955 0.2373 0.2787 0.2722 0.2688 0.2631
0.2478 0.2455 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.57978281
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406313.28513146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95477693
PAW double counting = 61629.63402200 -60007.96382572
entropy T*S EENTRO = -0.00043169
eigenvalues EBANDS = -2535.71323629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96727548 eV
energy without entropy = -417.96684379 energy(sigma->0) = -417.96713158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.8102368E-05 (-0.1467354E-07)
number of electron 674.0000011 magnetization -0.0003102
augmentation part 200.2306814 magnetization 0.0000091
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.116866 electrons x Angstroem
Tr[quadrupol] -14239.206579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction -3.375396 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27658724
Ewald energy TEWEN = 356402.87613463
-Hartree energ DENC = -406313.27933271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95476282
PAW double counting = 61629.64051134 -60007.97026925
entropy T*S EENTRO = -0.00043248
eigenvalues EBANDS = -2536.41587849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96728358 eV
energy without entropy = -417.96685110 energy(sigma->0) = -417.96713942
--------------------------------------------------------------------------------------------------------
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 -73.8365 2 -73.8393 3 -73.8488 4 -73.8551 5 -73.8217
6 -73.8216 7 -73.8293 8 -73.8261 9 -73.8624 10 -73.8346
11 -73.8538 12 -73.8330 13 -73.8467 14 -73.8521 15 -73.8543
16 -73.8342 17 -74.3661 18 -74.3677 19 -74.3499 20 -74.3379
21 -74.3706 22 -74.3643 23 -74.3496 24 -74.3652 25 -74.3363
26 -74.3624 27 -74.3598 28 -74.3673 29 -74.3740 30 -74.3748
31 -74.3689 32 -74.3363 33 -74.3640 34 -74.3549 35 -74.3641
36 -74.3654 37 -74.3649 38 -74.3546 39 -74.3586 40 -74.3679
41 -74.3378 42 -74.3520 43 -74.3479 44 -74.3364 45 -74.3294
46 -74.3553 47 -74.3752 48 -74.3567 49 -73.8416 50 -73.8597
51 -73.8633 52 -73.8728 53 -74.2101 54 -73.8175 55 -73.8511
56 -73.8673 57 -73.8738 58 -73.8482 59 -73.8541 60 -73.8409
61 -73.8703 62 -73.8371 63 -73.8161 64 -73.8669 65 -40.1643
66 -39.8549 67 -39.4975 68 -40.8222 69 -76.9713 70 -77.1666
71 -76.9831 72 -76.0048 73 -95.0839
E-fermi : -0.1969 XC(G=0): -5.1116 alpha+bet : -5.3888
Fermi energy: -0.1969073360
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5805 1.00000
2 -21.5833 1.00000
3 -21.1464 1.00000
4 -20.6661 1.00000
5 -12.6533 1.00000
6 -9.7916 1.00000
7 -9.7747 1.00000
8 -9.4154 1.00000
9 -8.4402 1.00000
10 -7.9724 1.00000
11 -7.9458 1.00000
12 -7.9438 1.00000
13 -7.9411 1.00000
14 -7.9384 1.00000
15 -7.9360 1.00000
16 -7.7741 1.00000
17 -7.3132 1.00000
18 -7.2630 1.00000
19 -7.2080 1.00000
20 -7.0168 1.00000
21 -7.0134 1.00000
22 -7.0084 1.00000
23 -6.9482 1.00000
24 -6.8722 1.00000
25 -6.8695 1.00000
26 -6.8681 1.00000
27 -6.8576 1.00000
28 -6.8556 1.00000
29 -6.8516 1.00000
30 -6.8498 1.00000
31 -6.8421 1.00000
32 -6.6426 1.00000
33 -6.4072 1.00000
34 -6.4048 1.00000
35 -6.3901 1.00000
36 -6.1175 1.00000
37 -6.1146 1.00000
38 -6.1102 1.00000
39 -6.1091 1.00000
40 -6.1066 1.00000
41 -6.1044 1.00000
42 -6.1028 1.00000
43 -6.1001 1.00000
44 -6.0973 1.00000
45 -6.0933 1.00000
46 -6.0905 1.00000
47 -6.0881 1.00000
48 -6.0876 1.00000
49 -6.0826 1.00000
50 -6.0790 1.00000
51 -6.0121 1.00000
52 -6.0083 1.00000
53 -6.0042 1.00000
54 -5.9441 1.00000
55 -5.9392 1.00000
56 -5.9322 1.00000
57 -5.9311 1.00000
58 -5.9278 1.00000
59 -5.9172 1.00000
60 -5.7695 1.00000
61 -5.7634 1.00000
62 -5.7564 1.00000
63 -5.7481 1.00000
64 -5.7386 1.00000
65 -5.7292 1.00000
66 -5.6267 1.00000
67 -5.6227 1.00000
68 -5.6181 1.00000
69 -5.6160 1.00000
70 -5.6088 1.00000
71 -5.6065 1.00000
72 -5.5442 1.00000
73 -5.2868 1.00000
74 -5.2730 1.00000
75 -5.2696 1.00000
76 -5.2687 1.00000
77 -5.2641 1.00000
78 -5.2588 1.00000
79 -5.2064 1.00000
80 -5.1774 1.00000
81 -5.1741 1.00000
82 -5.1302 1.00000
83 -5.1153 1.00000
84 -5.1139 1.00000
85 -5.1056 1.00000
86 -5.1017 1.00000
87 -5.0980 1.00000
88 -5.0722 1.00000
89 -5.0700 1.00000
90 -5.0661 1.00000
91 -5.0656 1.00000
92 -5.0599 1.00000
93 -5.0564 1.00000
94 -5.0519 1.00000
95 -4.7351 1.00000
96 -4.6739 1.00000
97 -4.6612 1.00000
98 -4.6606 1.00000
99 -4.6486 1.00000
100 -4.6422 1.00000
101 -4.6250 1.00000
102 -4.6091 1.00000
103 -4.6082 1.00000
104 -4.6057 1.00000
105 -4.6019 1.00000
106 -4.5992 1.00000
107 -4.5954 1.00000
108 -4.5926 1.00000
109 -4.5901 1.00000
110 -4.5878 1.00000
111 -4.5828 1.00000
112 -4.5773 1.00000
113 -4.5162 1.00000
114 -4.4688 1.00000
115 -4.4656 1.00000
116 -4.4630 1.00000
117 -4.4587 1.00000
118 -4.4549 1.00000
119 -4.3549 1.00000
120 -4.1985 1.00000
121 -4.1907 1.00000
122 -4.1881 1.00000
123 -4.1799 1.00000
124 -4.1765 1.00000
125 -4.1697 1.00000
126 -4.1667 1.00000
127 -4.1616 1.00000
128 -4.1495 1.00000
129 -4.1100 1.00000
130 -4.0995 1.00000
131 -4.0803 1.00000
132 -4.0537 1.00000
133 -4.0322 1.00000
134 -4.0215 1.00000
135 -4.0196 1.00000
136 -4.0109 1.00000
137 -4.0098 1.00000
138 -3.9987 1.00000
139 -3.9290 1.00000
140 -3.8917 1.00000
141 -3.8839 1.00000
142 -3.8820 1.00000
143 -3.8780 1.00000
144 -3.8706 1.00000
145 -3.8604 1.00000
146 -3.8506 1.00000
147 -3.8502 1.00000
148 -3.8423 1.00000
149 -3.7698 1.00000
150 -3.7383 1.00000
151 -3.7360 1.00000
152 -3.6540 1.00000
153 -3.6491 1.00000
154 -3.6467 1.00000
155 -3.6442 1.00000
156 -3.6307 1.00000
157 -3.6107 1.00000
158 -3.5452 1.00000
159 -3.5309 1.00000
160 -3.5274 1.00000
161 -3.4078 1.00000
162 -3.3973 1.00000
163 -3.3932 1.00000
164 -3.3898 1.00000
165 -3.3839 1.00000
166 -3.3794 1.00000
167 -3.3132 1.00000
168 -3.2936 1.00000
169 -3.2912 1.00000
170 -3.2898 1.00000
171 -3.2789 1.00000
172 -3.2775 1.00000
173 -3.2706 1.00000
174 -3.2656 1.00000
175 -3.2253 1.00000
176 -3.2212 1.00000
177 -3.2202 1.00000
178 -3.2063 1.00000
179 -3.1992 1.00000
180 -3.1978 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.79833
E6 (eV) : -19.9961
E8 (eV) : -17.8023
% 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 391842.25985391671.69536************ -254.12787 -160.20622 117.57748
Hartree402157.90180401993.97312************ -212.14399 -137.48362 84.03525
E(xc) -2991.28883 -2991.21469 -3009.52982 -0.14039 -0.13971 0.11536
Local ************************812794.27922 464.04360 302.85819 -195.50191
n-local 304.34640 300.21661 241.34228 0.66803 1.68026 2.22146
augment 3337.40033 3339.14090 3449.05401 -0.36412 -1.44194 -0.94498
Kinetic 9876.52730 9863.51557 10143.72838 2.36532 -4.12661 -6.66608
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.77222 -39.71856 -26.91176 0.02809 0.01916 -0.00967
-------------------------------------------------------------------------------------
Total -68.60394 -67.79621 -4.41460 0.32866 1.15952 0.82690
in kB -35.54075 -35.12231 -2.28701 0.17027 0.60070 0.42838
external pressure = -24.32 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)
-----------------------------------------------------------------------------------
10.96272 6.34841 0.04179 0.001806 0.003453 0.003252
9.57870 8.75132 0.04013 0.003892 -0.000021 0.010015
8.19287 6.35123 0.06063 0.004029 -0.000572 0.010938
6.80700 8.74917 0.06164 0.004081 0.004361 0.006412
12.34723 3.94816 0.03625 0.002251 0.001853 -0.001022
10.96470 1.54865 0.04307 -0.001735 0.002878 -0.000394
9.57967 3.94950 0.04739 0.001565 -0.000748 0.003959
2.64849 1.54895 0.03104 0.000100 0.001170 0.004247
15.12373 8.75013 0.06277 -0.004309 0.001069 0.005338
13.73558 6.35161 0.04740 0.000659 -0.002913 0.007367
12.34882 8.75055 0.04828 -0.000303 0.000237 0.002632
5.42290 6.35124 0.06168 -0.001640 0.000930 0.007441
8.19389 1.54884 0.04563 0.002580 0.000770 0.006524
6.80980 3.94998 0.05746 -0.001923 0.000784 -0.000558
5.42113 1.54757 0.04700 0.000870 0.003635 -0.004193
4.03565 3.94835 0.04337 -0.001705 0.004162 -0.004264
12.34806 7.14496 2.33899 -0.000444 -0.006121 -0.001380
10.95903 4.74172 2.34258 0.009490 -0.005874 -0.013518
9.57652 7.14978 2.34403 -0.001256 -0.006661 -0.001848
13.73356 4.74450 2.32909 -0.005863 -0.012724 -0.011013
10.96220 9.54428 2.34468 0.003388 0.006183 -0.013576
4.03261 2.34215 2.33246 0.000437 0.005047 -0.013633
8.19414 9.54497 2.33868 -0.005364 0.002379 -0.006359
12.34352 2.33625 2.33153 0.009004 0.009367 -0.001420
8.18791 4.74865 2.35740 -0.008066 -0.009355 -0.006658
6.80057 7.14166 2.37474 -0.000047 -0.006880 -0.020241
5.41907 4.74490 2.35158 -0.006129 -0.016897 -0.010659
15.12393 7.14175 2.36276 -0.006859 -0.004571 -0.015015
9.57861 2.33940 2.34324 -0.009301 0.001780 0.000057
13.73286 9.54280 2.34745 -0.001220 -0.006694 -0.003178
6.80673 2.34221 2.34388 -0.012996 0.002184 -0.004758
16.50758 9.53157 2.36123 -0.006661 -0.001558 -0.007686
5.42100 3.12776 4.59429 -0.002331 -0.002265 0.024712
4.02565 5.52845 4.60012 0.015208 0.009578 0.058904
2.62663 3.12904 4.57464 0.011313 -0.002330 0.026066
12.33685 5.52989 4.58721 0.005197 -0.006392 0.014513
6.81044 0.73997 4.60262 -0.008929 -0.012979 0.020436
10.96039 7.93506 4.59967 -0.009711 -0.009805 0.020872
4.02853 0.73728 4.59644 -0.006248 -0.013251 0.009880
13.73034 7.94155 4.60376 -0.000448 -0.013028 0.020386
9.57190 5.53295 4.60857 -0.010952 -0.007500 0.012323
8.20020 3.13712 4.60528 -0.028476 -0.004373 0.019127
6.79441 5.53238 4.63335 -0.014552 0.014779 0.072771
10.95314 3.13243 4.60958 0.006992 -0.010585 0.005364
8.19026 7.93945 4.61023 -0.006192 -0.022286 0.035235
1.25319 0.72868 4.60121 -0.010755 0.003174 0.008658
5.41633 7.91503 4.65722 -0.002238 -0.023054 0.034232
9.58008 0.73403 4.60472 -0.007086 -0.014149 0.017473
6.81075 3.88943 6.90443 -0.017641 0.027445 -0.018276
5.41365 1.51188 6.90319 -0.006602 -0.001120 -0.038757
4.00337 3.88352 6.85049 0.021376 0.027913 0.009378
8.19099 1.52263 6.91818 -0.022711 -0.016507 -0.015978
5.40694 6.29915 6.95132 -0.016773 0.017235 0.028664
15.10340 8.74049 6.91262 0.003274 -0.018741 -0.035384
13.69536 6.32680 6.86772 0.021974 -0.020307 -0.005000
12.33800 8.73094 6.90373 -0.005735 -0.014106 -0.023026
2.63402 1.51550 6.89912 0.005079 0.006087 -0.028924
12.33132 3.92276 6.90326 0.007480 -0.012390 -0.041326
10.95644 1.52769 6.91456 -0.007332 -0.018455 -0.018766
9.57267 3.92389 6.94197 -0.011803 -0.012109 -0.043769
9.56992 8.72424 6.90545 -0.009136 -0.013045 -0.022901
8.20101 6.32254 6.91828 -0.019869 -0.025819 0.010618
6.80839 8.73420 6.92069 -0.009178 -0.023105 -0.029910
10.94936 6.32685 6.90867 0.005997 -0.016532 -0.030239
8.76256 3.17692 9.23543 0.047472 -0.128136 -0.156536
8.32601 5.66948 9.06037 0.006493 0.096167 0.110023
5.60502 5.17598 9.47736 -0.043105 0.126069 -0.048473
5.38674 6.73207 9.60039 0.146431 0.475248 0.202421
8.34020 5.72935 10.08113 0.044066 0.032433 -0.217576
5.07581 5.96239 9.10514 -0.028248 -0.319927 0.006890
8.84067 3.25603 10.23056 -0.225357 0.126693 -0.133160
6.46197 4.10186 10.31823 0.097531 -0.100136 -0.329456
7.83523 4.38545 10.80666 0.117197 -0.051042 0.541703
-----------------------------------------------------------------------------------
total drift: 0.000140 -0.000417 -0.002852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7656166846 eV
energy without entropy= -455.7651842062 energy(sigma->0) = -455.76547253
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.374 0.213 7.203 7.791
2 0.375 0.213 7.203 7.790
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.201 7.791
5 0.374 0.213 7.205 7.791
6 0.375 0.212 7.205 7.792
7 0.375 0.213 7.204 7.792
8 0.373 0.212 7.204 7.790
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.376 0.213 7.202 7.792
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 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 7.195 7.833
19 0.365 0.272 7.198 7.835
20 0.364 0.273 7.200 7.837
21 0.366 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 7.836
31 0.365 0.273 7.197 7.835
32 0.365 0.272 7.201 7.837
33 0.366 0.273 7.198 7.837
34 0.366 0.274 7.198 7.837
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 0.355 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 7.217 7.819
63 0.374 0.212 7.209 7.795
64 0.376 0.216 7.201 7.793
65 1.128 0.626 0.331 2.085
66 1.110 0.627 0.314 2.052
67 1.111 0.706 0.329 2.146
68 1.185 0.635 0.359 2.180
69 0.151 0.633 0.000 0.784
70 0.147 0.641 0.000 0.788
71 0.151 0.633 0.000 0.784
72 0.152 0.630 0.000 0.782
73 0.517 0.674 0.101 1.292
--------------------------------------------------
tot 29.33 21.41 462.26 513.00
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): 5188.439
User time (sec): 4206.116
System time (sec): 982.323
Elapsed time (sec): 5198.993
Maximum memory used (kb): 206856.
Average memory used (kb): N/A
Minor page faults: 511877
Major page faults: 7
Voluntary context switches: 2924