./iterations/neb0_image05_iter45_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 10:50:54
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 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 2.80
2 0.408 0.911 0.002- 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 2.80
3 0.408 0.661 0.002- 1 2.77 12 2.77 4 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 9 2.77 3 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80
26 2.81
5 0.908 0.411 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80
18 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80
32 2.82
7 0.658 0.411 0.002- 5 2.77 1 2.77 6 2.77 14 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 16 2.77 5 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80
23 2.81
9 0.908 0.911 0.002- 4 2.77 12 2.77 6 2.77 13 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.81
10 0.908 0.661 0.002- 11 2.77 9 2.77 1 2.77 12 2.77 5 2.77 16 2.77 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 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 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 2.80
14 0.408 0.411 0.002- 7 2.77 13 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 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 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.742 0.744 0.081- 38 2.77 36 2.77 40 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 24 2.77 20 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.80
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 2.80
20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 27 2.77 17 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 37 2.77 23 2.77 38 2.77 17 2.77 30 2.77 22 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 33 2.77 23 2.77 21 2.77 31 2.77 39 2.77 20 2.77 27 2.77
24 2.78 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 24 2.77 22 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 0.244 0.080- 35 2.75 29 2.77 23 2.77 18 2.77 22 2.78 32 2.78 46 2.78 20 2.78
44 2.78 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 29 2.78
43 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 27 2.77 25 2.77 43 2.78 19 2.78 23 2.78
47 2.78 12 2.81 3 2.81 4 2.81
27 0.242 0.494 0.081- 34 2.76 26 2.77 33 2.77 28 2.77 25 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.80 16 2.80
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- 42 2.77 44 2.77 24 2.77 48 2.77 18 2.77 30 2.77 31 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 48 2.77 40 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.80
31 0.492 0.244 0.081- 33 2.76 37 2.77 42 2.77 22 2.77 30 2.77 21 2.77 29 2.77 27 2.77
25 2.77 14 2.79 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.81 6 2.82
33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 22 2.77 43 2.77 39 2.77 51 2.77 42 2.78
34 2.78 35 2.79 49 2.80 50 2.81
34 0.075 0.576 0.158- 27 2.76 28 2.76 47 2.76 20 2.77 43 2.77 36 2.77 33 2.78 35 2.78
40 2.78 55 2.79 51 2.79 53 2.82
35 0.074 0.326 0.158- 24 2.75 22 2.76 44 2.76 51 2.76 20 2.77 46 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.82
36 0.825 0.576 0.158- 18 2.75 41 2.77 20 2.77 35 2.77 44 2.77 17 2.77 38 2.77 55 2.77
34 2.77 40 2.78 64 2.82 58 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 39 2.78
38 2.78 50 2.80 52 2.81 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 40 2.77 36 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 33 2.77 22 2.77 35 2.77 46 2.77 38 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 28 2.76 30 2.77 37 2.77 17 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 54 2.80 56 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 2.76 41 2.76 25 2.77 29 2.77 31 2.77 48 2.77 37 2.77 33 2.78
43 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.577 0.160- 47 2.75 33 2.77 34 2.77 26 2.78 41 2.78 42 2.78 27 2.78 45 2.78
25 2.78 62 2.80 49 2.80 53 2.80
44 0.825 0.326 0.159- 42 2.76 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.81 60 2.82
45 0.325 0.827 0.159- 26 2.75 19 2.77 39 2.77 46 2.77 38 2.77 47 2.77 41 2.77 43 2.78
23 2.78 61 2.79 63 2.80 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.77 39 2.77 24 2.78
47 2.78 57 2.80 59 2.81 63 2.81
47 0.076 0.825 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 54 2.78 63 2.78 26 2.78 46 2.78
28 2.79 48 2.79 53 2.80 32 2.81
48 0.826 0.077 0.158- 32 2.76 46 2.76 44 2.76 30 2.77 37 2.77 29 2.77 40 2.77 42 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.412 0.406 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 62 2.80 33 2.80 43 2.80
51 2.81
50 0.409 0.158 0.238- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81
42 2.82
53 0.159 0.656 0.239- 68 2.65 67 2.76 49 2.79 51 2.79 55 2.80 62 2.80 47 2.80 43 2.80
54 2.81 63 2.81 34 2.82
54 0.907 0.911 0.238- 52 2.75 59 2.77 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.237- 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 0.910 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 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.82
58 0.908 0.409 0.238- 51 2.76 60 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 54 2.77 60 2.77 57 2.77 52 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 62 2.76 50 2.77 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.25 64 2.75 60 2.76 61 2.76 63 2.78 43 2.80 53 2.80 49 2.80
41 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 2.80 46 2.81
53 2.81
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 0.333 0.318- 71 0.99 60 2.54
66 0.457 0.589 0.312- 69 1.00 62 2.25
67 0.237 0.537 0.325- 70 1.00 68 1.58 53 2.76
68 0.137 0.701 0.329- 70 0.98 67 1.58 53 2.65
69 0.455 0.596 0.346- 66 1.00
70 0.149 0.618 0.313- 68 0.98 67 1.00
71 0.627 0.339 0.352- 65 0.99
72 0.370 0.427 0.355-
73 0.479 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)
0.658149550 0.661061050 0.001580400
0.408170570 0.911310510 0.001531440
0.408216070 0.661265130 0.002063790
0.158234440 0.911137770 0.002091060
0.908049990 0.411061110 0.001471130
0.908199980 0.161237430 0.001599890
0.658322160 0.411176260 0.001717250
0.158111680 0.161231160 0.001299480
0.908319960 0.911209530 0.002123710
0.908052160 0.661320540 0.001756880
0.658061300 0.911220840 0.001774730
0.158299450 0.661252440 0.002044760
0.658289850 0.161205330 0.001675650
0.408390450 0.411218470 0.002032400
0.408255700 0.161074550 0.001760960
0.158301810 0.411045600 0.001695240
0.741596140 0.744132490 0.080629640
0.741476200 0.493915780 0.080725760
0.491302730 0.744568380 0.080727450
0.991639730 0.494170860 0.080373900
0.491623550 0.994021520 0.080793240
0.241723970 0.243993750 0.080507470
0.241840270 0.994109910 0.080562440
0.991648380 0.243521830 0.080438060
0.491069040 0.494571330 0.081143190
0.241358890 0.743806100 0.081598900
0.241572670 0.494268320 0.081030260
0.992142240 0.743848020 0.081263650
0.741897390 0.243814440 0.080722350
0.741614910 0.993903880 0.080817570
0.491713680 0.244013200 0.080775700
0.992383040 0.992836640 0.081234130
0.325896270 0.326166410 0.158339350
0.075051160 0.576120980 0.158451360
0.074117530 0.326190450 0.157716430
0.824784440 0.576077560 0.158027610
0.575553990 0.077123940 0.158466080
0.575267540 0.826437300 0.158385560
0.324901600 0.076830910 0.158304920
0.824793670 0.827196850 0.158477050
0.575135330 0.576305170 0.158645180
0.575898500 0.326951310 0.158546060
0.324613720 0.576571130 0.159501620
0.824751250 0.326481930 0.158696310
0.325219560 0.826891980 0.158657700
0.074932600 0.076201940 0.158368060
0.076268160 0.824507980 0.160200730
0.825621250 0.076678570 0.158437800
0.411568170 0.405665870 0.237723680
0.409454300 0.157844710 0.237645400
0.158813290 0.404811610 0.236066420
0.659167560 0.158850890 0.238081030
0.159265080 0.656179100 0.239037380
0.906986120 0.910644440 0.237770120
0.905708550 0.659231300 0.236528650
0.658045130 0.909552680 0.237609300
0.158695590 0.158193870 0.237534680
0.908028810 0.408705770 0.237671600
0.908588780 0.159280020 0.237884510
0.659033880 0.408764480 0.238886890
0.408780270 0.908772840 0.237641500
0.410282740 0.658668420 0.238137260
0.159196100 0.909869390 0.238010990
0.658199340 0.658981070 0.237769590
0.624956780 0.333120790 0.318072500
0.457298060 0.588649830 0.312067710
0.237009340 0.537287750 0.325395050
0.136920000 0.700588040 0.329027650
0.454562450 0.596279780 0.346311820
0.148824440 0.617552250 0.312905230
0.627213980 0.339238620 0.352104680
0.369685070 0.427058380 0.354768810
0.479045840 0.457268970 0.372344660
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)
0.65814955 0.66106105 0.00158040
0.40817057 0.91131051 0.00153144
0.40821607 0.66126513 0.00206379
0.15823444 0.91113777 0.00209106
0.90804999 0.41106111 0.00147113
0.90819998 0.16123743 0.00159989
0.65832216 0.41117626 0.00171725
0.15811168 0.16123116 0.00129948
0.90831996 0.91120953 0.00212371
0.90805216 0.66132054 0.00175688
0.65806130 0.91122084 0.00177473
0.15829945 0.66125244 0.00204476
0.65828985 0.16120533 0.00167565
0.40839045 0.41121847 0.00203240
0.40825570 0.16107455 0.00176096
0.15830181 0.41104560 0.00169524
0.74159614 0.74413249 0.08062964
0.74147620 0.49391578 0.08072576
0.49130273 0.74456838 0.08072745
0.99163973 0.49417086 0.08037390
0.49162355 0.99402152 0.08079324
0.24172397 0.24399375 0.08050747
0.24184027 0.99410991 0.08056244
0.99164838 0.24352183 0.08043806
0.49106904 0.49457133 0.08114319
0.24135889 0.74380610 0.08159890
0.24157267 0.49426832 0.08103026
0.99214224 0.74384802 0.08126365
0.74189739 0.24381444 0.08072235
0.74161491 0.99390388 0.08081757
0.49171368 0.24401320 0.08077570
0.99238304 0.99283664 0.08123413
0.32589627 0.32616641 0.15833935
0.07505116 0.57612098 0.15845136
0.07411753 0.32619045 0.15771643
0.82478444 0.57607756 0.15802761
0.57555399 0.07712394 0.15846608
0.57526754 0.82643730 0.15838556
0.32490160 0.07683091 0.15830492
0.82479367 0.82719685 0.15847705
0.57513533 0.57630517 0.15864518
0.57589850 0.32695131 0.15854606
0.32461372 0.57657113 0.15950162
0.82475125 0.32648193 0.15869631
0.32521956 0.82689198 0.15865770
0.07493260 0.07620194 0.15836806
0.07626816 0.82450798 0.16020073
0.82562125 0.07667857 0.15843780
0.41156817 0.40566587 0.23772368
0.40945430 0.15784471 0.23764540
0.15881329 0.40481161 0.23606642
0.65916756 0.15885089 0.23808103
0.15926508 0.65617910 0.23903738
0.90698612 0.91064444 0.23777012
0.90570855 0.65923130 0.23652865
0.65804513 0.90955268 0.23760930
0.15869559 0.15819387 0.23753468
0.90802881 0.40870577 0.23767160
0.90858878 0.15928002 0.23788451
0.65903388 0.40876448 0.23888689
0.40878027 0.90877284 0.23764150
0.41028274 0.65866842 0.23813726
0.15919610 0.90986939 0.23801099
0.65819934 0.65898107 0.23776959
0.62495678 0.33312079 0.31807250
0.45729806 0.58864983 0.31206771
0.23700934 0.53728775 0.32539505
0.13692000 0.70058804 0.32902765
0.45456245 0.59627978 0.34631182
0.14882444 0.61755225 0.31290523
0.62721398 0.33923862 0.35210468
0.36968507 0.42705838 0.35476881
0.47904584 0.45726897 0.37234466
position of ions in cartesian coordinates (Angst):
10.96139514 6.34720144 0.04591443
9.57714862 8.74998062 0.04449203
8.19153936 6.34916092 0.05995808
6.80517458 8.74832205 0.06075034
12.34615409 3.94681803 0.04273988
10.96293228 1.54812698 0.04648067
9.57808535 3.94792364 0.04989026
2.64674478 1.54806678 0.03775303
15.12169430 8.74901106 0.06169890
13.73347844 6.34969294 0.05104160
12.34716466 8.74911965 0.05156019
5.42066885 6.34903907 0.05940521
8.19202612 1.54781877 0.04868168
6.80735187 3.94832892 0.05904612
5.41919794 1.54656308 0.05116014
4.03368625 3.94666911 0.04925081
12.34706126 7.14481485 2.34248562
10.95866802 4.74235012 2.34527814
9.57450000 7.14900007 2.34532724
13.73361967 4.74479928 2.33505576
10.96088756 9.54413336 2.34723860
4.03253591 2.34271476 2.33893629
8.19205571 9.54498204 2.34053330
12.34425555 2.33818361 2.33691976
8.18606330 4.74864440 2.35740549
6.79917239 7.14168101 2.37064497
5.41824268 4.74573504 2.35412460
15.12326346 7.14208351 2.36090514
9.57691378 2.34099311 2.34517907
13.73186423 9.54300383 2.34794544
6.80425423 2.34290151 2.34672902
16.50618881 9.53275669 2.36004752
5.42126556 3.13169851 4.60014023
4.02578164 5.53164630 4.60339439
2.62995352 3.13192933 4.58204290
12.33775762 5.53122940 4.59108343
6.80864119 0.74050828 4.60382205
10.95924546 7.93506745 4.60148275
4.02805922 0.73769474 4.59913996
13.72992683 7.94236029 4.60414075
9.57118505 5.53341481 4.60902533
8.19736593 3.13923476 4.60614566
6.79515176 5.53596843 4.63390698
10.95376909 3.13472799 4.61051078
8.18950942 7.93943307 4.60938907
1.25319166 0.73165567 4.60097433
5.41619497 7.91654301 4.65421781
9.57864260 0.73623205 4.60300044
6.81180238 3.89501543 6.90644660
5.41458225 1.51555166 6.90417237
4.00479917 3.88681323 6.85829919
8.18870549 1.52521253 6.91682848
5.40325089 6.30032722 6.94461275
15.10377360 8.74358533 6.90779579
13.69591348 6.32963303 6.87172809
12.33773803 8.73310276 6.90312358
2.63638147 1.51890413 6.90095569
12.33286257 3.92420314 6.90493355
10.95639206 1.52933284 6.91111910
9.57260654 3.92476685 6.94024065
9.56984086 8.72561509 6.90405907
8.20005759 6.32422851 6.91846209
6.80880520 8.73614366 6.91479364
10.95041689 6.32723043 6.90778039
8.77547029 3.19847124 9.24077372
8.33316721 5.65194250 9.06632008
5.60612550 5.15878765 9.45351147
5.40169193 6.72672125 9.55904727
8.34513401 5.72520174 10.06119411
5.07337061 5.92945013 9.09065206
8.83440951 3.25721181 10.22949068
6.46603699 4.10041639 10.30689008
7.84597958 4.39048445 10.81751094
--------------------------------------------------------------------------------------------------------
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 4545 (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) : 0.4232850E+04 (-0.2539442E+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 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14244.476687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008465 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084864
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -407140.65385278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33529394
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00220579
eigenvalues EBANDS = 2476.70193301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.84957631 eV
energy without entropy = 4232.85178210 energy(sigma->0) = 4232.85031157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4336901E+04 (-0.3933623E+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 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14244.476687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008465 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084864
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -407140.65385278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33529394
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00112809
eigenvalues EBANDS = -1860.19985993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.05113893 eV
energy without entropy = -104.05001084 energy(sigma->0) = -104.05076290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3226896E+03 (-0.3021018E+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 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14244.476687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008465 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084864
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -407140.65385278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33529394
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00925636
eigenvalues EBANDS = -2182.89987323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.74076778 eV
energy without entropy = -426.75002414 energy(sigma->0) = -426.74385323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8516280E+01 (-0.8406729E+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 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14244.476687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008465 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084864
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -407140.65385278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33529394
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01252583
eigenvalues EBANDS = -2191.41942248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.25704756 eV
energy without entropy = -435.26957338 energy(sigma->0) = -435.26122283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.2996355E+00 (-0.2986138E+00)
number of electron 674.0000010 magnetization 69.7854605
augmentation part 188.6974883 magnetization 54.6161668
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14244.476687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99226E+01 rms(broyden)= 0.99222E+01
rms(prec ) = 0.99893E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084864
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -407140.65385278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33529394
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01277003
eigenvalues EBANDS = -2191.71930213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.55668301 eV
energy without entropy = -435.56945304 energy(sigma->0) = -435.56093969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9726
total energy-change (2. order) : 0.5661807E+02 (-0.1142362E+02)
number of electron 674.0000010 magnetization 66.4038100
augmentation part 198.5221422 magnetization 48.1342650
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.037033 electrons x Angstroem
Tr[quadrupol] -14235.586417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 0.184311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67265E+01 rms(broyden)= 0.67263E+01
rms(prec ) = 0.69080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
1.0652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83665452
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406415.88160983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.74258500
PAW double counting = 52066.37126440 -50357.57920853
entropy T*S EENTRO = 0.00432309
eigenvalues EBANDS = -2777.38825371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.93860945 eV
energy without entropy = -378.94293254 energy(sigma->0) = -378.94005048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9883
total energy-change (2. order) :-0.1145580E+03 (-0.1556868E+02)
number of electron 674.0000010 magnetization 63.2778469
augmentation part 194.6205475 magnetization 52.7922861
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.499358 electrons x Angstroem
Tr[quadrupol] -14259.747495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007295 eV
added-field ion interaction -11.424636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89109E+01 rms(broyden)= 0.89106E+01
rms(prec ) = 0.99116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
1.4187 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.22045185
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -407238.34459762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.96940369
PAW double counting = 57258.12817919 -55595.80163331
entropy T*S EENTRO = -0.00593240
eigenvalues EBANDS = -1997.61807939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.49657240 eV
energy without entropy = -493.49064000 energy(sigma->0) = -493.49459493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9775
total energy-change (2. order) : 0.1109504E+03 (-0.5705209E+01)
number of electron 674.0000011 magnetization 61.1421515
augmentation part 201.6016471 magnetization 46.4276283
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.178131 electrons x Angstroem
Tr[quadrupol] -14247.074400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000928 eV
added-field ion interaction 3.543916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30548E+01 rms(broyden)= 0.30545E+01
rms(prec ) = 0.35517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9568
1.9210 0.6288 0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.19537096
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406635.91565673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.30849406
PAW double counting = 60438.64072609 -58810.99819731
entropy T*S EENTRO = 0.00979377
eigenvalues EBANDS = -2474.74231565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.54614922 eV
energy without entropy = -382.55594299 energy(sigma->0) = -382.54941381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) :-0.1266913E+03 (-0.4619775E+01)
number of electron 674.0000010 magnetization 59.4650523
augmentation part 197.0128239 magnetization 47.1140058
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.240170 electrons x Angstroem
Tr[quadrupol] -14242.427122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.307142 eV
added-field ion interaction -35.460967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86911E+01 rms(broyden)= 0.86909E+01
rms(prec ) = 0.11993E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8322
2.1474 0.7274 0.3167 0.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.88427440
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406592.08351843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.22242754
PAW double counting = 61325.21817757 -59701.36948466
entropy T*S EENTRO = -0.00523518
eigenvalues EBANDS = -2601.05977452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -509.23749768 eV
energy without entropy = -509.23226250 energy(sigma->0) = -509.23575262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) : 0.1249293E+03 (-0.2819356E+01)
number of electron 674.0000011 magnetization 58.1707570
augmentation part 201.3764400 magnetization 40.6420690
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.567093 electrons x Angstroem
Tr[quadrupol] -14249.539605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009408 eV
added-field ion interaction 14.666317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33556E+01 rms(broyden)= 0.33552E+01
rms(prec ) = 0.38273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7498
2.2105 0.7649 0.3799 0.2880 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.30929185
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406704.07657867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.49104288
PAW double counting = 62026.37734552 -60408.87334688
entropy T*S EENTRO = 0.00251882
eigenvalues EBANDS = -2412.49407644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.30816731 eV
energy without entropy = -384.31068614 energy(sigma->0) = -384.30900692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9759
total energy-change (2. order) : 0.8544129E+01 (-0.5931489E+00)
number of electron 674.0000011 magnetization 57.3701887
augmentation part 201.2270251 magnetization 40.5805221
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.167399 electrons x Angstroem
Tr[quadrupol] -14248.365240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000820 eV
added-field ion interaction -4.329318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17185E+01 rms(broyden)= 0.17184E+01
rms(prec ) = 0.19344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7027
2.0126 0.7326 0.7326 0.3172 0.3172 0.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32224584
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406716.43682346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.43076777
PAW double counting = 62257.93097991 -60641.55659884
entropy T*S EENTRO = 0.00348795
eigenvalues EBANDS = -2369.41373285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.76403809 eV
energy without entropy = -375.76752604 energy(sigma->0) = -375.76520074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) :-0.4296373E+01 (-0.4979637E+00)
number of electron 674.0000011 magnetization 55.9651049
augmentation part 200.9355938 magnetization 39.5676713
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.253724 electrons x Angstroem
Tr[quadrupol] -14247.183783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001883 eV
added-field ion interaction -5.047857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13650E+01 rms(broyden)= 0.13649E+01
rms(prec ) = 0.14586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6933
2.0188 0.7696 0.7696 0.5598 0.3153 0.3153 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.60264335
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406700.65545182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50195650
PAW double counting = 61805.45860957 -60182.67126857
entropy T*S EENTRO = -0.00650889
eigenvalues EBANDS = -2392.24602701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.06041128 eV
energy without entropy = -380.05390239 energy(sigma->0) = -380.05824165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) :-0.2793885E+01 (-0.1675274E+00)
number of electron 674.0000011 magnetization 53.9564276
augmentation part 200.7439860 magnetization 38.2869378
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.142811 electrons x Angstroem
Tr[quadrupol] -14247.954184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000597 eV
added-field ion interaction -2.841222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13489E+01 rms(broyden)= 0.13489E+01
rms(prec ) = 0.14315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6911
2.1172 1.0629 0.6503 0.6503 0.3438 0.3438 0.1048 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.81056478
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406728.21204881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.36375065
PAW double counting = 61853.91898112 -60230.92279532
entropy T*S EENTRO = -0.00518208
eigenvalues EBANDS = -2367.76320230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85429636 eV
energy without entropy = -382.84911428 energy(sigma->0) = -382.85256900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10017
total energy-change (2. order) :-0.4129084E+00 (-0.5222234E-01)
number of electron 674.0000011 magnetization 51.8495810
augmentation part 200.5614928 magnetization 35.9074551
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.127404 electrons x Angstroem
Tr[quadrupol] -14249.416234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction -1.014207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94198E+00 rms(broyden)= 0.94196E+00
rms(prec ) = 0.97174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
2.1676 1.1140 0.6834 0.6834 0.5907 0.3167 0.3167 0.1048 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63770107
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406772.89763216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.45261624
PAW double counting = 62050.21834517 -60429.05950565
entropy T*S EENTRO = -0.01054855
eigenvalues EBANDS = -2322.56381647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26720476 eV
energy without entropy = -383.25665621 energy(sigma->0) = -383.26368858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.2948540E+01 (-0.5343695E-01)
number of electron 674.0000011 magnetization 48.1184722
augmentation part 200.4895296 magnetization 32.4492763
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.174626 electrons x Angstroem
Tr[quadrupol] -14249.945772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000892 eV
added-field ion interaction -8.163367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88944E+00 rms(broyden)= 0.88943E+00
rms(prec ) = 0.92606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
2.1695 1.1169 1.1169 0.6379 0.6379 0.1048 0.3214 0.3214 0.3294 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.48812390
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406802.66504102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29981773
PAW double counting = 62086.80543307 -60466.42125477
entropy T*S EENTRO = -0.00402590
eigenvalues EBANDS = -2285.67443288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.21574427 eV
energy without entropy = -386.21171837 energy(sigma->0) = -386.21440230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11442
total energy-change (2. order) :-0.4815172E+01 (-0.1232559E+00)
number of electron 674.0000011 magnetization 43.6478303
augmentation part 200.3765777 magnetization 28.8663837
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.175693 electrons x Angstroem
Tr[quadrupol] -14251.280538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000903 eV
added-field ion interaction -2.971215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80249E+00 rms(broyden)= 0.80247E+00
rms(prec ) = 0.86084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
2.0516 2.0516 1.1829 0.6323 0.5814 0.5814 0.3261 0.3261 0.1048 0.2657
0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68026484
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406838.88602049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.50885686
PAW double counting = 61978.41671630 -60357.67738724
entropy T*S EENTRO = -0.00454010
eigenvalues EBANDS = -2257.02444238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.03091662 eV
energy without entropy = -391.02637652 energy(sigma->0) = -391.02940325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11968
total energy-change (2. order) :-0.5464574E+01 (-0.1972714E+00)
number of electron 674.0000011 magnetization 36.9372202
augmentation part 200.2198504 magnetization 23.2330751
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.228009 electrons x Angstroem
Tr[quadrupol] -14251.866704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001521 eV
added-field ion interaction -10.658868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63534E+00 rms(broyden)= 0.63532E+00
rms(prec ) = 0.67474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8687
3.0646 2.6240 1.1094 0.7935 0.6224 0.6224 0.3686 0.3253 0.3253 0.1048
0.2560 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.99199451
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406867.54108568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.25502474
PAW double counting = 61750.74940429 -60128.26342830
entropy T*S EENTRO = -0.01379473
eigenvalues EBANDS = -2224.62924125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.49549084 eV
energy without entropy = -396.48169611 energy(sigma->0) = -396.49089259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12693
total energy-change (2. order) :-0.6601647E+01 (-0.3798744E+00)
number of electron 674.0000011 magnetization 34.8569170
augmentation part 200.0981140 magnetization 23.6458247
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.244567 electrons x Angstroem
Tr[quadrupol] -14252.697075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001750 eV
added-field ion interaction -12.892335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67347E+00 rms(broyden)= 0.67346E+00
rms(prec ) = 0.68999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
3.8438 2.4578 1.0121 0.9283 0.6057 0.6057 0.1048 0.4117 0.3365 0.3365
0.3391 0.2565 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.75829876
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406890.38092019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.42471321
PAW double counting = 61477.57033032 -59852.82751726
entropy T*S EENTRO = -0.02070112
eigenvalues EBANDS = -2204.57697698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.09713768 eV
energy without entropy = -403.07643656 energy(sigma->0) = -403.09023731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10890
total energy-change (2. order) :-0.1394340E+01 (-0.4797841E-01)
number of electron 674.0000011 magnetization 32.2609001
augmentation part 200.0699948 magnetization 21.9216755
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.261539 electrons x Angstroem
Tr[quadrupol] -14252.779211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002001 eV
added-field ion interaction -14.567348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65303E+00 rms(broyden)= 0.65302E+00
rms(prec ) = 0.67445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8847
4.3718 2.4109 0.9896 0.9896 0.6074 0.6074 0.4770 0.4770 0.1048 0.3125
0.3125 0.2808 0.2363 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.08303448
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406890.19402635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.61934809
PAW double counting = 61458.29395120 -59833.46114494
entropy T*S EENTRO = -0.01447681
eigenvalues EBANDS = -2203.77379912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.49147786 eV
energy without entropy = -404.47700105 energy(sigma->0) = -404.48665226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11410
total energy-change (2. order) :-0.2207399E+01 (-0.6335521E-01)
number of electron 674.0000011 magnetization 25.4910998
augmentation part 200.0418228 magnetization 15.9770392
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.268728 electrons x Angstroem
Tr[quadrupol] -14252.868396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002113 eV
added-field ion interaction -13.364209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61101E+00 rms(broyden)= 0.61100E+00
rms(prec ) = 0.64035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0290
6.4212 2.2781 1.0638 1.0638 0.9195 0.6611 0.6611 0.6027 0.3505 0.3227
0.3227 0.1048 0.2561 0.2074 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.28606189
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406885.51057587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.95501944
PAW double counting = 61447.96304339 -59823.13577982
entropy T*S EENTRO = -0.00502268
eigenvalues EBANDS = -2210.20725897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.69887701 eV
energy without entropy = -406.69385433 energy(sigma->0) = -406.69720279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13447
total energy-change (2. order) :-0.3848450E+01 (-0.2446222E+00)
number of electron 674.0000011 magnetization 21.3945837
augmentation part 200.0223672 magnetization 14.3634374
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.278365 electrons x Angstroem
Tr[quadrupol] -14252.867992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002267 eV
added-field ion interaction -13.843467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57707E+00 rms(broyden)= 0.57706E+00
rms(prec ) = 0.59736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
8.3192 2.1895 1.3553 1.3553 0.9379 0.6572 0.6572 0.6025 0.1048 0.3889
0.3231 0.3231 0.2861 0.2606 0.2070 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.80664958
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406865.31876932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.85435452
PAW double counting = 61435.48175094 -59810.85694890
entropy T*S EENTRO = -0.02610606
eigenvalues EBANDS = -2230.44389339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.54732702 eV
energy without entropy = -410.52122097 energy(sigma->0) = -410.53862500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11806
total energy-change (2. order) :-0.1893412E+01 (-0.7009981E-01)
number of electron 674.0000011 magnetization 19.5509426
augmentation part 200.0024485 magnetization 14.6899428
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.231248 electrons x Angstroem
Tr[quadrupol] -14252.858786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001564 eV
added-field ion interaction -9.430404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58745E+00 rms(broyden)= 0.58744E+00
rms(prec ) = 0.59404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
8.9421 2.1962 1.4261 1.4261 0.8935 0.6633 0.6633 0.6133 0.3918 0.3232
0.3232 0.1048 0.2596 0.2596 0.2162 0.2072 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.22041427
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406843.91820769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.01749447
PAW double counting = 61440.98165224 -59816.66528092
entropy T*S EENTRO = -0.02968400
eigenvalues EBANDS = -2256.00276274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44073878 eV
energy without entropy = -412.41105478 energy(sigma->0) = -412.43084412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10540
total energy-change (2. order) :-0.1095081E+01 (-0.1212302E-01)
number of electron 674.0000011 magnetization 18.6921639
augmentation part 200.0105730 magnetization 14.7093940
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.224886 electrons x Angstroem
Tr[quadrupol] -14252.690220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001480 eV
added-field ion interaction -8.499968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58089E+00 rms(broyden)= 0.58089E+00
rms(prec ) = 0.58464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0633
8.9673 2.1983 1.4272 1.4272 0.8927 0.6637 0.6637 0.6138 0.3908 0.3230
0.3230 0.1048 0.2586 0.2586 0.2064 0.2064 0.1766 0.0375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.15093596
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406831.79657555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88986108
PAW double counting = 61419.96648581 -59795.63573003
entropy T*S EENTRO = -0.02244046
eigenvalues EBANDS = -2269.04399255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53582015 eV
energy without entropy = -413.51337969 energy(sigma->0) = -413.52833999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10383
total energy-change (2. order) :-0.4151040E+00 (-0.3551332E-02)
number of electron 674.0000011 magnetization 17.0997192
augmentation part 200.0166678 magnetization 13.4911987
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.225800 electrons x Angstroem
Tr[quadrupol] -14252.575584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001492 eV
added-field ion interaction -8.534520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57614E+00 rms(broyden)= 0.57614E+00
rms(prec ) = 0.58009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0640
9.2569 2.2082 1.4283 1.4283 0.9122 0.6645 0.6645 0.6147 0.3842 0.3842
0.3920 0.3231 0.3231 0.1048 0.2750 0.2649 0.2070 0.1989 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11637192
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406826.49330977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47512352
PAW double counting = 61402.04343614 -59777.62628276
entropy T*S EENTRO = -0.01898707
eigenvalues EBANDS = -2274.40291172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95092414 eV
energy without entropy = -413.93193707 energy(sigma->0) = -413.94459512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11003
total energy-change (2. order) :-0.2850857E+00 (-0.4734627E-02)
number of electron 674.0000011 magnetization 13.8257720
augmentation part 200.0143474 magnetization 10.8830376
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.223945 electrons x Angstroem
Tr[quadrupol] -14252.429897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001467 eV
added-field ion interaction -8.464408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57805E+00 rms(broyden)= 0.57805E+00
rms(prec ) = 0.58275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
10.2663 2.2114 1.4023 1.4023 0.8995 0.8995 0.9604 0.6594 0.6594 0.6201
0.4174 0.1048 0.3248 0.3248 0.2947 0.2947 0.2526 0.2069 0.1910 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.18650778
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406818.91149458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17609772
PAW double counting = 61382.71819735 -59758.24917152
entropy T*S EENTRO = -0.01023008
eigenvalues EBANDS = -2282.10155208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.23600981 eV
energy without entropy = -414.22577973 energy(sigma->0) = -414.23259979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12158
total energy-change (2. order) :-0.4736121E+00 (-0.1248456E-01)
number of electron 674.0000011 magnetization 9.0835969
augmentation part 200.0166101 magnetization 7.1264432
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.205316 electrons x Angstroem
Tr[quadrupol] -14252.156052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001233 eV
added-field ion interaction -7.760290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51908E+00 rms(broyden)= 0.51908E+00
rms(prec ) = 0.52322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
12.6653 2.1665 1.7287 1.7287 1.1533 1.1533 0.8290 0.6629 0.6629 0.6214
0.5414 0.1048 0.3751 0.3234 0.3234 0.3315 0.2544 0.2544 0.2070 0.1915
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.89085951
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406804.26098531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.65263291
PAW double counting = 61361.24391064 -59736.82211625
entropy T*S EENTRO = 0.00951573
eigenvalues EBANDS = -2297.37907471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70962188 eV
energy without entropy = -414.71913761 energy(sigma->0) = -414.71279379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12399
total energy-change (2. order) :-0.4583196E+00 (-0.1312293E-01)
number of electron 674.0000011 magnetization 7.1515799
augmentation part 200.0367633 magnetization 5.7712692
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.162899 electrons x Angstroem
Tr[quadrupol] -14251.501367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000776 eV
added-field ion interaction -4.698958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37347E+00 rms(broyden)= 0.37346E+00
rms(prec ) = 0.38362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
14.6744 2.0846 1.7854 1.7854 1.3014 1.3014 0.7261 0.7261 0.7302 0.6129
0.6129 0.4931 0.1048 0.3235 0.3235 0.3603 0.2965 0.2586 0.2444 0.2070
0.1915 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.95264846
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406775.17442201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00171036
PAW double counting = 61368.11026107 -59744.07458893
entropy T*S EENTRO = 0.00985167
eigenvalues EBANDS = -2328.94903769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16794147 eV
energy without entropy = -415.17779314 energy(sigma->0) = -415.17122536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11420
total energy-change (2. order) :-0.3830665E+00 (-0.5033185E-02)
number of electron 674.0000011 magnetization 6.6466076
augmentation part 200.0637804 magnetization 5.5981830
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.151448 electrons x Angstroem
Tr[quadrupol] -14250.849856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000671 eV
added-field ion interaction -3.916800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36678E+00 rms(broyden)= 0.36678E+00
rms(prec ) = 0.38824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
16.1608 1.9990 1.8099 1.8099 1.4703 1.4703 0.8343 0.8343 0.7332 0.6309
0.6309 0.5237 0.3670 0.3236 0.3236 0.1048 0.3022 0.2655 0.2526 0.2072
0.1909 0.2003 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73491257
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406749.83231189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42607215
PAW double counting = 61414.47594844 -59791.00303829
entropy T*S EENTRO = 0.00799248
eigenvalues EBANDS = -2354.31621899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55100794 eV
energy without entropy = -415.55900042 energy(sigma->0) = -415.55367210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10875
total energy-change (2. order) :-0.4533358E+00 (-0.4080480E-02)
number of electron 674.0000011 magnetization 6.1271629
augmentation part 200.1021497 magnetization 5.0518244
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.145401 electrons x Angstroem
Tr[quadrupol] -14250.253040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000618 eV
added-field ion interaction -2.458930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25701E+00 rms(broyden)= 0.25700E+00
rms(prec ) = 0.27320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
18.9536 2.0404 2.0404 1.8210 1.6816 1.6816 0.9258 0.9258 0.6420 0.6420
0.6815 0.6080 0.4617 0.3691 0.3237 0.3237 0.1048 0.3141 0.2568 0.2496
0.2069 0.1914 0.1673 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19283511
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406724.51352276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75687512
PAW double counting = 61476.74377057 -59853.92387254
entropy T*S EENTRO = 0.00757466
eigenvalues EBANDS = -2380.22363954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00434377 eV
energy without entropy = -416.01191844 energy(sigma->0) = -416.00686866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10686
total energy-change (2. order) :-0.5411534E+00 (-0.3951099E-02)
number of electron 674.0000011 magnetization 4.9076685
augmentation part 200.1616641 magnetization 3.8617829
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.122282 electrons x Angstroem
Tr[quadrupol] -14249.401210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000437 eV
added-field ion interaction -0.973428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19034E+00 rms(broyden)= 0.19034E+00
rms(prec ) = 0.20036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
20.7539 2.1511 2.1511 1.9155 1.9155 1.5461 0.9612 0.9612 0.6567 0.6567
0.6427 0.6427 0.5619 0.1048 0.4054 0.3237 0.3237 0.3369 0.3068 0.2582
0.2482 0.2069 0.1915 0.1673 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67851802
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406691.77971757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94534755
PAW double counting = 61542.35167984 -59920.34813925
entropy T*S EENTRO = 0.00808704
eigenvalues EBANDS = -2413.35690836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54549713 eV
energy without entropy = -416.55358417 energy(sigma->0) = -416.54819281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.3049698E+00 (-0.1937435E-02)
number of electron 674.0000011 magnetization 3.9136866
augmentation part 200.1983961 magnetization 3.0930956
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.098654 electrons x Angstroem
Tr[quadrupol] -14248.746066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction -0.490991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13600E+00 rms(broyden)= 0.13600E+00
rms(prec ) = 0.14161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
21.6761 2.1086 2.1086 2.0671 2.0671 1.4900 0.9667 0.9667 0.7112 0.7112
0.6656 0.6656 0.5818 0.4662 0.1048 0.3237 0.3237 0.3590 0.3133 0.2840
0.2573 0.2489 0.2069 0.1914 0.1673 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16110741
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406667.40440885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44294052
PAW double counting = 61565.61664002 -59944.04827605
entropy T*S EENTRO = 0.00604985
eigenvalues EBANDS = -2437.58015543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85046694 eV
energy without entropy = -416.85651679 energy(sigma->0) = -416.85248356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10429
total energy-change (2. order) :-0.1805752E+00 (-0.1240749E-02)
number of electron 674.0000011 magnetization 3.1237388
augmentation part 200.2246404 magnetization 2.5137074
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.049238 electrons x Angstroem
Tr[quadrupol] -14248.205407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction -2.154862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10956E+00 rms(broyden)= 0.10955E+00
rms(prec ) = 0.11900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
22.1579 2.4307 2.4307 1.8474 1.8474 1.4680 0.9748 0.9748 0.7994 0.7994
0.6487 0.6487 0.5813 0.5156 0.1048 0.3804 0.3237 0.3237 0.3278 0.3067
0.2577 0.2494 0.2070 0.2153 0.1915 0.1673 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.49745052
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406651.57673661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14333514
PAW double counting = 61576.23078922 -59954.91100430
entropy T*S EENTRO = 0.00341507
eigenvalues EBANDS = -2451.37392680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03104217 eV
energy without entropy = -417.03445723 energy(sigma->0) = -417.03218052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10504
total energy-change (2. order) :-0.9150172E-01 (-0.8266399E-03)
number of electron 674.0000011 magnetization 2.2993083
augmentation part 200.2408111 magnetization 1.8594968
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.026084 electrons x Angstroem
Tr[quadrupol] -14247.838442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.530647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87707E-01 rms(broyden)= 0.87704E-01
rms(prec ) = 0.93522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
22.4494 2.5716 2.5716 1.7768 1.7768 1.4618 1.0485 1.0485 0.8063 0.8063
0.6472 0.6472 0.5743 0.5743 0.4623 0.1048 0.3237 0.3237 0.3563 0.3080
0.2940 0.2577 0.2479 0.2070 0.1915 0.1673 0.1715 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12171617
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406639.06866299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96342914
PAW double counting = 61586.89420220 -59965.77883642
entropy T*S EENTRO = 0.00169125
eigenvalues EBANDS = -2464.21171883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12254389 eV
energy without entropy = -417.12423514 energy(sigma->0) = -417.12310764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.9687154E-01 (-0.7351968E-03)
number of electron 674.0000011 magnetization 1.6152298
augmentation part 200.2478216 magnetization 1.3492759
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.023819 electrons x Angstroem
Tr[quadrupol] -14247.355780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.539862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80875E-01 rms(broyden)= 0.80873E-01
rms(prec ) = 0.86475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
22.7824 2.7001 2.7001 1.6449 1.6449 1.5531 1.2220 1.2220 0.7770 0.7770
0.6490 0.6490 0.7313 0.5977 0.5977 0.1048 0.3888 0.3236 0.3236 0.3438
0.3101 0.2672 0.2568 0.2488 0.2069 0.1915 0.1723 0.1675 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11250475
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406624.97271938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79853677
PAW double counting = 61592.41133352 -59971.40587775
entropy T*S EENTRO = -0.00058752
eigenvalues EBANDS = -2478.11824141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21941543 eV
energy without entropy = -417.21882791 energy(sigma->0) = -417.21921959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10956
total energy-change (2. order) :-0.7696649E-01 (-0.7503673E-03)
number of electron 674.0000011 magnetization 0.7593375
augmentation part 200.2415206 magnetization 0.6360775
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.031307 electrons x Angstroem
Tr[quadrupol] -14246.951876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -2.024003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60761E-01 rms(broyden)= 0.60759E-01
rms(prec ) = 0.64783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
23.3900 2.8503 2.8503 2.0826 1.4051 1.4051 1.1801 1.1413 1.1413 0.8127
0.8127 0.6517 0.6517 0.5918 0.5918 0.4878 0.1048 0.3236 0.3236 0.3641
0.3248 0.3095 0.2609 0.2546 0.2484 0.2069 0.1915 0.1720 0.1675 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.62835113
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406614.17150482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72009722
PAW double counting = 61577.59700108 -59956.39340848
entropy T*S EENTRO = -0.00061464
eigenvalues EBANDS = -2488.63193900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29638192 eV
energy without entropy = -417.29576728 energy(sigma->0) = -417.29617704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11182
total energy-change (2. order) :-0.7266230E-01 (-0.8304203E-03)
number of electron 674.0000011 magnetization -0.2312428
augmentation part 200.2375540 magnetization -0.1782263
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.028366 electrons x Angstroem
Tr[quadrupol] -14246.533374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.749224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50754E-01 rms(broyden)= 0.50752E-01
rms(prec ) = 0.52371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
24.0779 3.0099 3.0099 2.1639 1.5462 1.5462 1.5970 1.0961 1.0961 0.8423
0.8423 0.6518 0.6518 0.6511 0.5824 0.5824 0.1048 0.4029 0.3236 0.3236
0.3582 0.3112 0.3112 0.2575 0.2483 0.2483 0.2069 0.1915 0.1719 0.1673
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.90313528
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406600.96594934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63163126
PAW double counting = 61565.65374702 -59944.29454769
entropy T*S EENTRO = -0.00078931
eigenvalues EBANDS = -2502.25190704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36904422 eV
energy without entropy = -417.36825492 energy(sigma->0) = -417.36878112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11751
total energy-change (2. order) :-0.1000875E+00 (-0.1313297E-02)
number of electron 674.0000011 magnetization -0.4572418
augmentation part 200.2365819 magnetization -0.2173473
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.033863 electrons x Angstroem
Tr[quadrupol] -14246.008142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -1.987145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64028E-01 rms(broyden)= 0.64027E-01
rms(prec ) = 0.66968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
24.2741 3.7887 2.4468 2.4468 1.5394 1.5394 1.6260 1.1924 1.1924 0.8468
0.8468 0.6519 0.6519 0.6401 0.6003 0.6003 0.4409 0.1048 0.3236 0.3236
0.3528 0.3528 0.3143 0.2869 0.2585 0.2477 0.2452 0.2069 0.1915 0.1719
0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66520509
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406584.96890321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49566889
PAW double counting = 61566.36881029 -59944.97049517
entropy T*S EENTRO = -0.00023950
eigenvalues EBANDS = -2518.01481371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46913172 eV
energy without entropy = -417.46889221 energy(sigma->0) = -417.46905188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10997
total energy-change (2. order) :-0.4256172E-01 (-0.4131928E-03)
number of electron 674.0000011 magnetization -0.4605552
augmentation part 200.2359829 magnetization -0.1904053
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.042049 electrons x Angstroem
Tr[quadrupol] -14245.818535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -2.342074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60411E-01 rms(broyden)= 0.60411E-01
rms(prec ) = 0.62940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
24.3372 4.6379 2.5039 2.5039 1.6376 1.4777 1.4777 1.3059 1.3059 0.8727
0.8727 0.6556 0.6556 0.6419 0.6419 0.5757 0.5757 0.3910 0.3675 0.3236
0.3236 0.1048 0.3089 0.3094 0.2580 0.2485 0.2485 0.2069 0.1915 0.1719
0.1672 0.1672 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31025732
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406579.40032398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44902314
PAW double counting = 61566.06875664 -59944.63623452
entropy T*S EENTRO = 0.00022953
eigenvalues EBANDS = -2523.25903717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51169344 eV
energy without entropy = -417.51192297 energy(sigma->0) = -417.51176995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11535
total energy-change (2. order) :-0.7065709E-01 (-0.5971813E-03)
number of electron 674.0000011 magnetization -0.2747244
augmentation part 200.2336835 magnetization -0.0290813
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.056243 electrons x Angstroem
Tr[quadrupol] -14245.657694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction -2.964824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46410E-01 rms(broyden)= 0.46409E-01
rms(prec ) = 0.47995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
24.2807 5.1784 2.6253 2.6253 1.4802 1.4802 1.5608 1.3716 1.3716 0.9011
0.9011 0.6578 0.6578 0.6795 0.6795 0.5667 0.5667 0.4584 0.1048 0.3236
0.3236 0.3691 0.3597 0.3090 0.3004 0.2579 0.2478 0.2478 0.2069 0.1915
0.1719 0.1671 0.1671 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68746619
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406575.22893445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39224972
PAW double counting = 61563.78361026 -59942.26853605
entropy T*S EENTRO = 0.00016274
eigenvalues EBANDS = -2526.90400452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58235053 eV
energy without entropy = -417.58251326 energy(sigma->0) = -417.58240477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11801
total energy-change (2. order) :-0.5454161E-01 (-0.5874628E-03)
number of electron 674.0000011 magnetization -0.2083659
augmentation part 200.2293648 magnetization -0.0331045
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.072229 electrons x Angstroem
Tr[quadrupol] -14245.561049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -3.592030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27986E-01 rms(broyden)= 0.27985E-01
rms(prec ) = 0.28563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5372
24.3508 5.9508 2.6453 2.6453 1.4698 1.4698 1.5631 1.5631 1.4616 0.9173
0.9173 0.7518 0.7518 0.6559 0.6559 0.5978 0.5978 0.5936 0.1048 0.4023
0.3236 0.3236 0.3673 0.3114 0.3114 0.2754 0.2579 0.2472 0.2472 0.2069
0.1915 0.1719 0.1673 0.1673 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06020040
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406573.24938673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36530911
PAW double counting = 61560.14536003 -59938.52589947
entropy T*S EENTRO = -0.00001273
eigenvalues EBANDS = -2528.38809834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63689213 eV
energy without entropy = -417.63687940 energy(sigma->0) = -417.63688789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11494
total energy-change (2. order) :-0.6106942E-01 (-0.4275215E-03)
number of electron 674.0000011 magnetization -0.2316146
augmentation part 200.2274844 magnetization -0.1041890
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.087493 electrons x Angstroem
Tr[quadrupol] -14245.460681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -4.090088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20296E-01 rms(broyden)= 0.20296E-01
rms(prec ) = 0.21668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5659
24.5398 7.1395 2.7071 2.7071 1.8215 1.8215 1.4755 1.4755 1.2629 0.9124
0.9124 0.8159 0.8159 0.6548 0.6548 0.6673 0.6673 0.5931 0.5178 0.1048
0.3236 0.3236 0.3854 0.3649 0.3106 0.3106 0.2659 0.2578 0.2486 0.2456
0.2069 0.1915 0.1719 0.1673 0.1673 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56207161
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406570.74645416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31122139
PAW double counting = 61561.95432861 -59940.32410081
entropy T*S EENTRO = -0.00024865
eigenvalues EBANDS = -2530.41041515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69796156 eV
energy without entropy = -417.69771290 energy(sigma->0) = -417.69787867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11521
total energy-change (2. order) :-0.5921998E-01 (-0.3048638E-03)
number of electron 674.0000011 magnetization -0.2139318
augmentation part 200.2275389 magnetization -0.1052640
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.097864 electrons x Angstroem
Tr[quadrupol] -14245.382445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction -4.282923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18234E-01 rms(broyden)= 0.18234E-01
rms(prec ) = 0.20373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6037
24.6936 8.7787 2.8872 2.8872 1.8857 1.8857 1.5141 1.5141 1.2013 0.9869
0.9869 0.7900 0.7900 0.6555 0.6555 0.7422 0.7422 0.5947 0.5947 0.1048
0.3949 0.3236 0.3236 0.3676 0.3367 0.3083 0.3083 0.2625 0.2571 0.2486
0.2455 0.2069 0.1915 0.1719 0.1673 0.1673 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36918012
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406568.36490484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24994359
PAW double counting = 61563.89196244 -59942.27993609
entropy T*S EENTRO = -0.00021704
eigenvalues EBANDS = -2532.57884532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75718154 eV
energy without entropy = -417.75696449 energy(sigma->0) = -417.75710919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11879
total energy-change (2. order) :-0.9512745E-01 (-0.3664019E-03)
number of electron 674.0000011 magnetization -0.1134457
augmentation part 200.2290934 magnetization -0.0338670
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.107995 electrons x Angstroem
Tr[quadrupol] -14245.322628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction -4.404085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13958E-01 rms(broyden)= 0.13958E-01
rms(prec ) = 0.14678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6264
24.5533 10.2490 3.0320 3.0320 2.1472 1.5312 1.5312 1.4525 1.4525 1.0285
1.0285 1.0307 0.7835 0.7835 0.6555 0.6555 0.6381 0.6111 0.6111 0.4944
0.1048 0.3879 0.3685 0.3236 0.3236 0.3132 0.3132 0.2902 0.2587 0.2549
0.2490 0.2447 0.2069 0.1915 0.1719 0.1673 0.1673 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.24795743
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406566.44763824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15614676
PAW double counting = 61565.26194842 -59943.66599044
entropy T*S EENTRO = -0.00025917
eigenvalues EBANDS = -2534.36010934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85230898 eV
energy without entropy = -417.85204981 energy(sigma->0) = -417.85222259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.5364307E-01 (-0.1068397E-03)
number of electron 674.0000011 magnetization -0.0316932
augmentation part 200.2297549 magnetization 0.0116465
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.116090 electrons x Angstroem
Tr[quadrupol] -14245.347027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction -4.041474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87527E-02 rms(broyden)= 0.87522E-02
rms(prec ) = 0.92241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6341
24.4037 11.2824 3.1272 3.1272 2.3761 1.5246 1.5246 1.5272 1.5272 1.0360
1.0360 1.0375 0.8107 0.8107 0.6553 0.6553 0.6364 0.6364 0.6056 0.5442
0.1048 0.3937 0.3236 0.3236 0.3730 0.3607 0.3107 0.3107 0.2714 0.2580
0.2530 0.2488 0.2450 0.2069 0.1915 0.1719 0.1673 0.1673 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61051487
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406566.40045808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10625840
PAW double counting = 61567.17664253 -59945.60241497
entropy T*S EENTRO = -0.00027969
eigenvalues EBANDS = -2534.75185071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90595206 eV
energy without entropy = -417.90567237 energy(sigma->0) = -417.90585883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10736
total energy-change (2. order) :-0.1779790E-01 (-0.3488553E-04)
number of electron 674.0000011 magnetization -0.0156363
augmentation part 200.2307848 magnetization 0.0017755
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.121489 electrons x Angstroem
Tr[quadrupol] -14245.371322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -3.866925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48945E-02 rms(broyden)= 0.48941E-02
rms(prec ) = 0.53444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6242
24.3791 11.6289 3.1652 3.1652 2.4326 1.6130 1.6130 1.5194 1.5194 1.0616
1.0342 1.0342 0.8259 0.8259 0.6556 0.6556 0.6626 0.6626 0.6138 0.5480
0.5480 0.1048 0.3915 0.3711 0.3236 0.3236 0.3347 0.3083 0.3083 0.2069
0.2685 0.2579 0.2482 0.2482 0.2435 0.1915 0.1719 0.1673 0.1673 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78502593
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406566.84694591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08981557
PAW double counting = 61568.81919316 -59947.27225641
entropy T*S EENTRO = -0.00034883
eigenvalues EBANDS = -2534.45386906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92374996 eV
energy without entropy = -417.92340113 energy(sigma->0) = -417.92363368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8975
total energy-change (2. order) :-0.3197181E-02 (-0.9599460E-05)
number of electron 674.0000011 magnetization -0.0041269
augmentation part 200.2314793 magnetization 0.0072574
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.124194 electrons x Angstroem
Tr[quadrupol] -14245.395481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -3.582489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34461E-02 rms(broyden)= 0.34459E-02
rms(prec ) = 0.40272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6174
24.3510 11.8623 3.1757 3.1757 2.4474 1.7564 1.7564 1.5130 1.5130 1.1979
1.0671 1.0671 0.8448 0.8448 0.6555 0.6555 0.7104 0.7104 0.6704 0.5886
0.5886 0.1048 0.3937 0.3937 0.3236 0.3236 0.3620 0.3135 0.3135 0.3018
0.2069 0.2641 0.2577 0.2484 0.2474 0.2430 0.1915 0.1719 0.1673 0.1673
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06944323
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406567.13824651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08643346
PAW double counting = 61568.94116682 -59947.40559737
entropy T*S EENTRO = -0.00036906
eigenvalues EBANDS = -2534.43541329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92694714 eV
energy without entropy = -417.92657808 energy(sigma->0) = -417.92682412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8736
total energy-change (2. order) :-0.1324871E-02 (-0.7230093E-05)
number of electron 674.0000011 magnetization 0.0072187
augmentation part 200.2316242 magnetization 0.0135136
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.126879 electrons x Angstroem
Tr[quadrupol] -14245.444601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction -2.902827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22995E-02 rms(broyden)= 0.22993E-02
rms(prec ) = 0.24603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6057
24.3074 11.9505 3.1850 3.1850 2.5120 1.8688 1.8688 1.5109 1.5109 1.2743
1.1121 1.1121 0.8653 0.8653 0.7320 0.7320 0.6556 0.6556 0.6923 0.6040
0.6040 0.4927 0.1048 0.3236 0.3236 0.3952 0.3786 0.3626 0.3121 0.3121
0.2977 0.2069 0.2643 0.2578 0.2478 0.2478 0.2429 0.1915 0.1719 0.1673
0.1673 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.74908476
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406567.69733877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08663146
PAW double counting = 61568.00601648 -59946.47271983
entropy T*S EENTRO = -0.00038081
eigenvalues EBANDS = -2534.55520089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92827201 eV
energy without entropy = -417.92789120 energy(sigma->0) = -417.92814507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7334
total energy-change (2. order) :-0.3055642E-03 (-0.1879760E-05)
number of electron 674.0000011 magnetization 0.0196592
augmentation part 200.2314820 magnetization 0.0223049
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.130488 electrons x Angstroem
Tr[quadrupol] -14245.207347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000498 eV
added-field ion interaction -7.657317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28881E-02 rms(broyden)= 0.28879E-02
rms(prec ) = 0.39649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
24.2817 12.0251 3.0594 3.0594 2.6984 1.9565 1.9565 1.5139 1.5139 1.3498
1.1471 1.1471 0.8794 0.8794 0.7979 0.7979 0.6554 0.6554 0.6638 0.6249
0.6249 0.5615 0.1048 0.4080 0.3766 0.3766 0.3236 0.3236 0.3379 0.3087
0.3087 0.2913 0.2069 0.2630 0.2576 0.2483 0.2470 0.2427 0.1915 0.1719
0.1673 0.1673 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.99456805
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406568.07808087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08701375
PAW double counting = 61567.95600741 -59946.42775775
entropy T*S EENTRO = -0.00040249
eigenvalues EBANDS = -2529.41556127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92857757 eV
energy without entropy = -417.92817508 energy(sigma->0) = -417.92844341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7084
total energy-change (2. order) :-0.3416185E-03 (-0.1546558E-05)
number of electron 674.0000011 magnetization 0.0171004
augmentation part 200.2312171 magnetization 0.0157695
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.134982 electrons x Angstroem
Tr[quadrupol] -14245.089202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -10.337456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34220E-02 rms(broyden)= 0.34219E-02
rms(prec ) = 0.50006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
24.3025 12.0650 2.8650 2.8650 2.7444 2.7444 1.5143 1.5143 1.4961 1.4961
1.0484 1.0484 1.0644 1.0644 0.8467 0.8467 0.6555 0.6555 0.6627 0.6627
0.5933 0.5933 0.5292 0.1048 0.3909 0.3909 0.3236 0.3236 0.3617 0.3141
0.3103 0.3064 0.2069 0.2753 0.2624 0.2578 0.2477 0.2477 0.2425 0.1915
0.1719 0.1673 0.1673 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.31439431
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406568.52105823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08841870
PAW double counting = 61567.62010740 -59946.09186497
entropy T*S EENTRO = -0.00040459
eigenvalues EBANDS = -2526.29414741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92891919 eV
energy without entropy = -417.92851460 energy(sigma->0) = -417.92878433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6645
total energy-change (2. order) :-0.3501079E-03 (-0.6946280E-06)
number of electron 674.0000011 magnetization 0.0084298
augmentation part 200.2312562 magnetization 0.0070909
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.135934 electrons x Angstroem
Tr[quadrupol] -14245.053144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000541 eV
added-field ion interaction -11.221486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13917E-02 rms(broyden)= 0.13914E-02
rms(prec ) = 0.16115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6161
24.1973 12.0537 3.8664 2.4641 2.1950 2.1950 1.4990 1.4990 1.3989 1.3989
0.8923 0.8923 0.8685 0.7284 0.7284 0.6063 0.6063 0.5667 0.4686 0.4686
0.0841 0.4032 0.3954 0.3563 0.1719 0.1673 0.1673 0.1650 0.1915 0.2070
0.3218 0.3052 0.3052 0.2851 0.2683 0.2428 0.2498 0.2469 0.2563 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.43035668
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406568.72821425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08893943
PAW double counting = 61567.21905612 -59945.68846754
entropy T*S EENTRO = -0.00039353
eigenvalues EBANDS = -2525.20618180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92926930 eV
energy without entropy = -417.92887577 energy(sigma->0) = -417.92913812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6704
total energy-change (2. order) :-0.3989006E-03 (-0.7061922E-06)
number of electron 674.0000011 magnetization 0.0048908
augmentation part 200.2315470 magnetization 0.0051563
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.136418 electrons x Angstroem
Tr[quadrupol] -14245.035307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000544 eV
added-field ion interaction -11.668485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10392E-02 rms(broyden)= 0.10389E-02
rms(prec ) = 0.12456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5924
24.1978 12.0362 3.9308 2.4900 2.2250 2.2250 1.4996 1.4996 1.4163 1.4163
0.9780 0.8822 0.8822 0.7225 0.7225 0.5844 0.5844 0.5841 0.4975 0.4975
0.0733 0.4539 0.3912 0.3619 0.3471 0.3233 0.1719 0.1673 0.1673 0.1650
0.1915 0.2070 0.3091 0.2990 0.2704 0.2638 0.2561 0.2561 0.2512 0.2427
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.98335392
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406568.86638262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08782843
PAW double counting = 61567.32793622 -59945.80260607
entropy T*S EENTRO = -0.00039700
eigenvalues EBANDS = -2524.61503667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92966820 eV
energy without entropy = -417.92927120 energy(sigma->0) = -417.92953587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) :-0.1329582E-03 (-0.1514515E-06)
number of electron 674.0000011 magnetization -0.0004921
augmentation part 200.2314520 magnetization 0.0006942
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.136716 electrons x Angstroem
Tr[quadrupol] -14245.036069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000547 eV
added-field ion interaction -11.693964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80068E-03 rms(broyden)= 0.80041E-03
rms(prec ) = 0.98899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5830
24.2248 12.0015 4.0053 2.5309 2.1555 2.1555 1.9601 1.4962 1.4962 1.1818
1.1818 0.8803 0.8803 0.7392 0.7392 0.6496 0.6496 0.6059 0.6059 0.5368
0.5019 0.0816 0.3899 0.3899 0.3531 0.3243 0.3192 0.1719 0.1673 0.1673
0.1650 0.1915 0.2070 0.3037 0.2917 0.2672 0.2672 0.2569 0.2569 0.2427
0.2476 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.95787237
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406569.00846854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08820991
PAW double counting = 61567.15206495 -59945.62594564
entropy T*S EENTRO = -0.00039643
eigenvalues EBANDS = -2524.44877338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92980116 eV
energy without entropy = -417.92940473 energy(sigma->0) = -417.92966902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4879
total energy-change (2. order) :-0.2591706E-03 (-0.1089851E-06)
number of electron 674.0000011 magnetization -0.0038613
augmentation part 200.2313863 magnetization -0.0014366
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.136957 electrons x Angstroem
Tr[quadrupol] -14245.035070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction -11.714550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65031E-03 rms(broyden)= 0.64998E-03
rms(prec ) = 0.77531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
24.2371 11.9687 4.2178 2.8706 2.3954 2.0558 2.0558 1.4974 1.4974 1.2817
1.2817 0.9386 0.9386 0.7712 0.7712 0.6512 0.6512 0.6335 0.6335 0.0815
0.5114 0.5143 0.4280 0.3898 0.3898 0.3588 0.1719 0.1673 0.1673 0.1650
0.1915 0.2070 0.3234 0.3149 0.3050 0.2893 0.2673 0.2673 0.2567 0.2567
0.2427 0.2478 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.93728446
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406569.14119909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08842616
PAW double counting = 61567.04105958 -59945.51446277
entropy T*S EENTRO = -0.00039520
eigenvalues EBANDS = -2524.29640906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93006033 eV
energy without entropy = -417.92966512 energy(sigma->0) = -417.92992859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5225
total energy-change (2. order) :-0.3739640E-03 (-0.2001564E-06)
number of electron 674.0000011 magnetization -0.0021314
augmentation part 200.2313074 magnetization 0.0008076
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.137111 electrons x Angstroem
Tr[quadrupol] -14245.053560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -11.318702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56880E-03 rms(broyden)= 0.56842E-03
rms(prec ) = 0.67991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
24.2376 11.9586 4.6420 3.2143 2.2560 2.0791 2.0791 1.5080 1.5080 1.3600
1.3600 0.9221 0.9221 0.9260 0.7376 0.7376 0.6417 0.6417 0.6128 0.6128
0.5147 0.5147 0.0860 0.3977 0.3977 0.3574 0.3574 0.1719 0.1650 0.1673
0.1673 0.1915 0.3231 0.2070 0.3078 0.3023 0.2790 0.2671 0.2671 0.2571
0.2571 0.2427 0.2456 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.33313097
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406569.32064470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08872905
PAW double counting = 61566.98671524 -59945.46005738
entropy T*S EENTRO = -0.00039710
eigenvalues EBANDS = -2524.51354597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93043429 eV
energy without entropy = -417.93003719 energy(sigma->0) = -417.93030193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4749
total energy-change (2. order) :-0.2938965E-03 (-0.2655371E-06)
number of electron 674.0000011 magnetization -0.0008064
augmentation part 200.2312363 magnetization 0.0013150
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.137219 electrons x Angstroem
Tr[quadrupol] -14245.092080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction -10.508743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43051E-03 rms(broyden)= 0.43002E-03
rms(prec ) = 0.51974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
20.6113 11.7469 4.1649 2.8163 2.1796 2.1639 1.5395 1.5395 1.4927 1.2455
0.8670 0.8670 0.8567 0.7001 0.6936 0.6936 0.5687 0.5687 0.5122 0.0687
0.3944 0.3944 0.3845 0.1911 0.1718 0.1650 0.1672 0.1672 0.3462 0.3316
0.3060 0.2953 0.2953 0.2286 0.2711 0.2608 0.2608 0.2456 0.2456 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.14308943
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406569.46405018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08897736
PAW double counting = 61567.01530975 -59945.48906475
entropy T*S EENTRO = -0.00039701
eigenvalues EBANDS = -2525.18022839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93072819 eV
energy without entropy = -417.93033118 energy(sigma->0) = -417.93059585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3466
total energy-change (2. order) :-0.1656695E-03 (-0.7293168E-07)
number of electron 674.0000011 magnetization -0.0018582
augmentation part 200.2312346 magnetization -0.0003386
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.137131 electrons x Angstroem
Tr[quadrupol] -14245.110061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -10.092915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39942E-03 rms(broyden)= 0.39889E-03
rms(prec ) = 0.50626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
20.6301 11.7373 4.2109 3.3611 2.2308 2.2308 1.5320 1.5320 1.4773 1.2836
0.9157 0.8626 0.8626 0.8641 0.7047 0.7047 0.5887 0.5725 0.5725 0.0687
0.4432 0.3955 0.3955 0.3734 0.1910 0.1717 0.1649 0.1672 0.1672 0.3413
0.3282 0.2286 0.3061 0.2988 0.2862 0.2777 0.2616 0.2616 0.2457 0.2457
0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.55891778
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406569.46550398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08876011
PAW double counting = 61567.07838686 -59945.55271333
entropy T*S EENTRO = -0.00039727
eigenvalues EBANDS = -2525.59397962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93089386 eV
energy without entropy = -417.93049659 energy(sigma->0) = -417.93076144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3491
total energy-change (2. order) :-0.2271243E-03 (-0.4956315E-07)
number of electron 674.0000011 magnetization -0.0014576
augmentation part 200.2312386 magnetization 0.0000600
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.137127 electrons x Angstroem
Tr[quadrupol] -14245.127308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -9.683446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29657E-03 rms(broyden)= 0.29586E-03
rms(prec ) = 0.31491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
20.6470 11.7544 4.4553 3.8074 2.2438 2.2438 1.5092 1.5092 1.5618 1.3225
1.2474 0.8687 0.8687 0.8177 0.7025 0.6857 0.6857 0.5674 0.5674 0.0688
0.4935 0.3962 0.3962 0.3940 0.3642 0.1718 0.1650 0.1672 0.1672 0.1909
0.3278 0.3118 0.3022 0.3022 0.2282 0.2834 0.2627 0.2627 0.2667 0.2459
0.2459 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.96838737
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406569.50784284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08868097
PAW double counting = 61567.08703395 -59945.56158000
entropy T*S EENTRO = -0.00039982
eigenvalues EBANDS = -2525.96103621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93112098 eV
energy without entropy = -417.93072117 energy(sigma->0) = -417.93098771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3812
total energy-change (2. order) :-0.1768611E-03 (-0.6236388E-07)
number of electron 674.0000011 magnetization -0.0011722
augmentation part 200.2312175 magnetization -0.0000188
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.137037 electrons x Angstroem
Tr[quadrupol] -14245.166043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction -8.859392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27771E-03 rms(broyden)= 0.27696E-03
rms(prec ) = 0.32607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5423
20.6603 11.7726 5.0431 4.0218 2.3086 2.3086 1.5269 1.5269 1.7392 1.5292
1.2393 0.8720 0.8720 0.8471 0.7465 0.7160 0.7160 0.5756 0.5756 0.5438
0.0616 0.4506 0.3897 0.3897 0.3943 0.3584 0.1717 0.1649 0.1672 0.1672
0.1908 0.3275 0.2263 0.3063 0.2889 0.2889 0.2935 0.2802 0.2642 0.2544
0.2453 0.2453 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.79244163
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406569.56048686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08870178
PAW double counting = 61567.08149467 -59945.55613904
entropy T*S EENTRO = -0.00039809
eigenvalues EBANDS = -2526.73254754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93129784 eV
energy without entropy = -417.93089975 energy(sigma->0) = -417.93116515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3767
total energy-change (2. order) :-0.1530142E-03 (-0.6833671E-07)
number of electron 674.0000011 magnetization -0.0019553
augmentation part 200.2312023 magnetization -0.0010962
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.136965 electrons x Angstroem
Tr[quadrupol] -14245.204464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction -8.037375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16538E-03 rms(broyden)= 0.16411E-03
rms(prec ) = 0.17394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
20.5656 11.7429 6.1743 4.0276 2.3727 2.3727 1.8498 1.5329 1.5329 1.5087
1.3307 1.0064 0.8646 0.8646 0.8139 0.7025 0.7025 0.5907 0.5907 0.0623
0.5518 0.5296 0.4178 0.4029 0.3945 0.3751 0.1717 0.1650 0.1672 0.1672
0.1907 0.3382 0.3276 0.2261 0.2794 0.2794 0.3067 0.2992 0.2811 0.2641
0.2531 0.2454 0.2454 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.61445980
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406569.58572691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08865010
PAW double counting = 61567.08026933 -59945.55494046
entropy T*S EENTRO = -0.00039959
eigenvalues EBANDS = -2527.52939872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93145086 eV
energy without entropy = -417.93105126 energy(sigma->0) = -417.93131766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3419
total energy-change (2. order) :-0.7695473E-04 (-0.4612702E-07)
number of electron 674.0000011 magnetization -0.0019906
augmentation part 200.2312093 magnetization -0.0010794
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.136894 electrons x Angstroem
Tr[quadrupol] -14245.244093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction -7.216335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15435E-03 rms(broyden)= 0.15300E-03
rms(prec ) = 0.16156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
11.9894 6.2458 6.2458 3.7024 2.5154 2.1725 1.9855 1.4765 1.4765 1.0571
1.0571 0.8297 0.8297 0.7117 0.6920 0.6920 0.5623 0.5623 0.5521 0.0716
0.4455 0.4040 0.1648 0.1671 0.1671 0.1716 0.3774 0.3359 0.3226 0.3226
0.3073 0.3020 0.2982 0.2801 0.2712 0.2641 0.2397 0.2423 0.2463 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.43550003
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406569.58756983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08857770
PAW double counting = 61567.06401739 -59945.53863309
entropy T*S EENTRO = -0.00040035
eigenvalues EBANDS = -2528.34865526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93152781 eV
energy without entropy = -417.93112746 energy(sigma->0) = -417.93139436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.3838391E-04 (-0.3930772E-07)
number of electron 674.0000011 magnetization -0.0012813
augmentation part 200.2312081 magnetization -0.0005228
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.136900 electrons x Angstroem
Tr[quadrupol] -14245.284459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction -6.399736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13164E-03 rms(broyden)= 0.13005E-03
rms(prec ) = 0.14714E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
12.0126 7.3089 5.9480 3.7352 2.6280 2.2206 2.0158 1.6340 1.4936 1.0952
1.0952 0.8975 0.8975 0.7154 0.7154 0.6782 0.6782 0.5547 0.5547 0.4980
0.0717 0.4355 0.4038 0.3762 0.1716 0.1648 0.1671 0.1671 0.3519 0.3303
0.3167 0.3009 0.2323 0.2403 0.2462 0.2514 0.2514 0.2640 0.2817 0.2817
0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.25209874
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406569.59513359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08857298
PAW double counting = 61567.03928101 -59945.51381149
entropy T*S EENTRO = -0.00039932
eigenvalues EBANDS = -2529.15781013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93156620 eV
energy without entropy = -417.93116688 energy(sigma->0) = -417.93143309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3061
total energy-change (2. order) :-0.2758537E-04 (-0.3066388E-07)
number of electron 674.0000011 magnetization -0.0007493
augmentation part 200.2311971 magnetization -0.0002769
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.136952 electrons x Angstroem
Tr[quadrupol] -14245.345680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction -5.176359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10385E-03 rms(broyden)= 0.10182E-03
rms(prec ) = 0.12823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
12.0798 8.7548 5.3988 3.7365 2.7477 2.2418 2.0342 1.7982 1.5184 1.0980
1.0980 0.9673 0.9673 0.7368 0.7368 0.6964 0.6964 0.6117 0.5532 0.5532
0.0551 0.4492 0.4054 0.3822 0.1716 0.1648 0.1672 0.1672 0.3554 0.3329
0.3329 0.3139 0.3006 0.3006 0.2276 0.2815 0.2720 0.2639 0.2395 0.2420
0.2463 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47547514
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406569.59458001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08857987
PAW double counting = 61567.04315243 -59945.51765652
entropy T*S EENTRO = -0.00040022
eigenvalues EBANDS = -2530.38180007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93159378 eV
energy without entropy = -417.93119356 energy(sigma->0) = -417.93146038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2863
total energy-change (2. order) :-0.1524337E-04 (-0.2331840E-07)
number of electron 674.0000011 magnetization -0.0008325
augmentation part 200.2311895 magnetization -0.0005494
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.136993 electrons x Angstroem
Tr[quadrupol] -14245.365914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction -4.769146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92710E-04 rms(broyden)= 0.90441E-04
rms(prec ) = 0.12029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
12.1849 9.3616 5.4438 3.7091 2.8414 2.1902 2.0580 1.9384 1.4870 1.0919
1.0919 1.1214 0.8566 0.8566 0.7479 0.7012 0.7012 0.6105 0.5402 0.5402
0.5427 0.0528 0.4461 0.4046 0.1648 0.1673 0.1673 0.1716 0.3711 0.3551
0.3453 0.2067 0.3125 0.3089 0.3007 0.2402 0.2476 0.2476 0.2469 0.2811
0.2725 0.2655 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88268796
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406569.59266882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08857863
PAW double counting = 61567.05048535 -59945.52498721
entropy T*S EENTRO = -0.00040011
eigenvalues EBANDS = -2530.79094041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93160903 eV
energy without entropy = -417.93120891 energy(sigma->0) = -417.93147565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2500
total energy-change (2. order) :-0.5661117E-05 (-0.1257136E-07)
number of electron 674.0000011 magnetization -0.0008325
augmentation part 200.2311895 magnetization -0.0005494
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.136982 electrons x Angstroem
Tr[quadrupol] -14245.365757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction -4.768785 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88304938
Ewald energy TEWEN = 356655.00500228
-Hartree energ DENC = -406569.58799036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08855122
PAW double counting = 61567.05532915 -59945.52986317
entropy T*S EENTRO = -0.00039999
eigenvalues EBANDS = -2530.79592651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93161469 eV
energy without entropy = -417.93121470 energy(sigma->0) = -417.93148136
--------------------------------------------------------------------------------------------------------
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 -73.8279 2 -73.8300 3 -73.8353 4 -73.8399 5 -73.8150
6 -73.8097 7 -73.8185 8 -73.8181 9 -73.8467 10 -73.8246
11 -73.8424 12 -73.8170 13 -73.8349 14 -73.8402 15 -73.8432
16 -73.8267 17 -74.3558 18 -74.3582 19 -74.3404 20 -74.3291
21 -74.3594 22 -74.3531 23 -74.3391 24 -74.3553 25 -74.3256
26 -74.3504 27 -74.3479 28 -74.3544 29 -74.3631 30 -74.3621
31 -74.3567 32 -74.3241 33 -74.3512 34 -74.3425 35 -74.3538
36 -74.3558 37 -74.3532 38 -74.3452 39 -74.3476 40 -74.3561
41 -74.3283 42 -74.3406 43 -74.3373 44 -74.3258 45 -74.3210
46 -74.3449 47 -74.3703 48 -74.3451 49 -73.8314 50 -73.8485
51 -73.8483 52 -73.8621 53 -74.2127 54 -73.8107 55 -73.8379
56 -73.8560 57 -73.8615 58 -73.8381 59 -73.8453 60 -73.8316
61 -73.8598 62 -73.8227 63 -73.8097 64 -73.8577 65 -40.3070
66 -40.1713 67 -39.6323 68 -40.6559 69 -77.0025 70 -77.1893
71 -77.0253 72 -75.9156 73 -95.1513
E-fermi : -0.1842 XC(G=0): -5.1099 alpha+bet : -5.3909
Fermi energy: -0.1841959037
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5840 1.00000
2 -21.5863 1.00000
3 -21.2406 1.00000
4 -20.5497 1.00000
5 -12.8068 1.00000
6 -9.9175 1.00000
7 -9.7747 1.00000
8 -9.4723 1.00000
9 -8.4313 1.00000
10 -7.9612 1.00000
11 -7.9374 1.00000
12 -7.9362 1.00000
13 -7.9331 1.00000
14 -7.9301 1.00000
15 -7.9275 1.00000
16 -7.7553 1.00000
17 -7.3055 1.00000
18 -7.2536 1.00000
19 -7.1846 1.00000
20 -7.0152 1.00000
21 -7.0048 1.00000
22 -7.0005 1.00000
23 -6.9502 1.00000
24 -6.8637 1.00000
25 -6.8613 1.00000
26 -6.8597 1.00000
27 -6.8496 1.00000
28 -6.8470 1.00000
29 -6.8440 1.00000
30 -6.8411 1.00000
31 -6.8349 1.00000
32 -6.6337 1.00000
33 -6.3993 1.00000
34 -6.3961 1.00000
35 -6.3818 1.00000
36 -6.1094 1.00000
37 -6.1070 1.00000
38 -6.1013 1.00000
39 -6.0986 1.00000
40 -6.0970 1.00000
41 -6.0953 1.00000
42 -6.0936 1.00000
43 -6.0918 1.00000
44 -6.0883 1.00000
45 -6.0858 1.00000
46 -6.0830 1.00000
47 -6.0812 1.00000
48 -6.0786 1.00000
49 -6.0752 1.00000
50 -6.0705 1.00000
51 -6.0031 1.00000
52 -5.9993 1.00000
53 -5.9950 1.00000
54 -5.9358 1.00000
55 -5.9316 1.00000
56 -5.9244 1.00000
57 -5.9238 1.00000
58 -5.9202 1.00000
59 -5.9105 1.00000
60 -5.7564 1.00000
61 -5.7521 1.00000
62 -5.7473 1.00000
63 -5.7392 1.00000
64 -5.7299 1.00000
65 -5.7187 1.00000
66 -5.6165 1.00000
67 -5.6131 1.00000
68 -5.6096 1.00000
69 -5.6078 1.00000
70 -5.6015 1.00000
71 -5.5993 1.00000
72 -5.5135 1.00000
73 -5.2795 1.00000
74 -5.2640 1.00000
75 -5.2622 1.00000
76 -5.2605 1.00000
77 -5.2566 1.00000
78 -5.2502 1.00000
79 -5.2133 1.00000
80 -5.1728 1.00000
81 -5.1652 1.00000
82 -5.1420 1.00000
83 -5.1072 1.00000
84 -5.1049 1.00000
85 -5.0990 1.00000
86 -5.0956 1.00000
87 -5.0904 1.00000
88 -5.0769 1.00000
89 -5.0629 1.00000
90 -5.0592 1.00000
91 -5.0578 1.00000
92 -5.0566 1.00000
93 -5.0507 1.00000
94 -5.0461 1.00000
95 -4.7458 1.00000
96 -4.6650 1.00000
97 -4.6529 1.00000
98 -4.6522 1.00000
99 -4.6419 1.00000
100 -4.6360 1.00000
101 -4.6179 1.00000
102 -4.6002 1.00000
103 -4.5996 1.00000
104 -4.5971 1.00000
105 -4.5934 1.00000
106 -4.5902 1.00000
107 -4.5874 1.00000
108 -4.5850 1.00000
109 -4.5817 1.00000
110 -4.5804 1.00000
111 -4.5759 1.00000
112 -4.5684 1.00000
113 -4.5132 1.00000
114 -4.4589 1.00000
115 -4.4562 1.00000
116 -4.4543 1.00000
117 -4.4509 1.00000
118 -4.4467 1.00000
119 -4.3593 1.00000
120 -4.1848 1.00000
121 -4.1804 1.00000
122 -4.1771 1.00000
123 -4.1686 1.00000
124 -4.1653 1.00000
125 -4.1602 1.00000
126 -4.1580 1.00000
127 -4.1541 1.00000
128 -4.1425 1.00000
129 -4.0965 1.00000
130 -4.0882 1.00000
131 -4.0718 1.00000
132 -4.0420 1.00000
133 -4.0211 1.00000
134 -4.0117 1.00000
135 -4.0091 1.00000
136 -4.0021 1.00000
137 -4.0014 1.00000
138 -3.9887 1.00000
139 -3.9093 1.00000
140 -3.8807 1.00000
141 -3.8722 1.00000
142 -3.8709 1.00000
143 -3.8662 1.00000
144 -3.8595 1.00000
145 -3.8429 1.00000
146 -3.8413 1.00000
147 -3.8387 1.00000
148 -3.8347 1.00000
149 -3.7607 1.00000
150 -3.7286 1.00000
151 -3.7268 1.00000
152 -3.6422 1.00000
153 -3.6389 1.00000
154 -3.6359 1.00000
155 -3.6333 1.00000
156 -3.6226 1.00000
157 -3.6030 1.00000
158 -3.5354 1.00000
159 -3.5231 1.00000
160 -3.5199 1.00000
161 -3.3978 1.00000
162 -3.3879 1.00000
163 -3.3827 1.00000
164 -3.3796 1.00000
165 -3.3735 1.00000
166 -3.3703 1.00000
167 -3.3026 1.00000
168 -3.2838 1.00000
169 -3.2821 1.00000
170 -3.2805 1.00000
171 -3.2691 1.00000
172 -3.2668 1.00000
173 -3.2603 1.00000
174 -3.2560 1.00000
175 -3.2137 1.00000
176 -3.2102 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.81266
E6 (eV) : -20.0037
E8 (eV) : -17.8089
% 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 392090.11294391916.83741************ -251.27056 -166.08032 121.60685
Hartree402415.88878402242.12648************ -207.55595 -139.27501 89.03025
E(xc) -2991.46780 -2991.34723 -3009.67658 -0.14472 -0.16905 0.10819
Local ************************813286.77010 455.98098 308.93002 -205.13073
n-local 304.24663 300.64187 242.33990 0.61180 1.79807 2.07118
augment 3337.69408 3338.94370 3448.77368 -0.28010 -1.21646 -0.85657
Kinetic 9878.27598 9863.40705 10143.16760 2.28562 -3.15843 -6.25612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.78626 -39.73223 -26.91510 0.02784 0.01938 -0.01096
-------------------------------------------------------------------------------------
Total -68.63992 -67.62118 -2.58855 -0.34509 0.84821 0.56209
in kB -35.55939 -35.03163 -1.34102 -0.17878 0.43942 0.29119
external pressure = -23.98 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)
-----------------------------------------------------------------------------------
10.96140 6.34720 0.04591 0.000397 0.002940 -0.005605
9.57715 8.74998 0.04449 0.001506 0.001143 -0.002580
8.19154 6.34916 0.05996 0.000749 0.003619 0.008554
6.80517 8.74832 0.06075 0.003408 0.002054 0.006850
12.34615 3.94682 0.04274 -0.000031 0.003241 -0.012930
10.96293 1.54813 0.04648 -0.000489 0.000091 -0.006842
9.57809 3.94792 0.04989 0.001079 0.001827 -0.001696
2.64674 1.54807 0.03775 0.000750 -0.000517 -0.009792
15.12169 8.74901 0.06170 -0.001565 0.001494 0.006084
13.73348 6.34969 0.05104 0.002156 0.001276 -0.003089
12.34716 8.74912 0.05156 0.000295 0.001644 -0.004934
5.42067 6.34904 0.05941 0.001242 0.004896 0.011950
8.19203 1.54782 0.04868 0.002452 0.000469 -0.002680
6.80735 3.94833 0.05905 0.001255 0.002454 -0.003362
5.41920 1.54656 0.05116 0.001059 0.001879 -0.009633
4.03369 3.94667 0.04925 -0.000138 0.004581 -0.013931
12.34706 7.14481 2.34249 -0.000901 -0.003473 -0.004778
10.95867 4.74235 2.34528 0.003373 -0.005892 -0.009047
9.57450 7.14900 2.34533 0.001782 -0.002532 -0.000635
13.73362 4.74480 2.33506 -0.005914 -0.008427 -0.014327
10.96089 9.54413 2.34724 0.001292 0.003186 -0.008804
4.03254 2.34271 2.33894 -0.002254 0.001153 -0.017198
8.19206 9.54498 2.34053 -0.000096 0.000258 -0.002299
12.34426 2.33818 2.33692 0.000399 0.000007 -0.008897
8.18606 4.74864 2.35741 -0.003753 -0.006321 -0.001708
6.79917 7.14168 2.37064 0.000651 -0.006151 0.000194
5.41824 4.74574 2.35412 -0.004840 -0.013420 -0.007014
15.12326 7.14208 2.36091 -0.006940 -0.004972 0.000239
9.57691 2.34099 2.34518 -0.004820 -0.003246 -0.000053
13.73186 9.54300 2.34795 -0.001864 -0.005659 0.001035
6.80425 2.34290 2.34673 -0.005430 -0.000204 -0.004847
16.50619 9.53276 2.36005 -0.003695 -0.003295 0.000788
5.42127 3.13170 4.60014 -0.007123 -0.011887 0.006170
4.02578 5.53165 4.60339 0.004586 -0.003291 0.026887
2.62995 3.13193 4.58204 -0.004372 -0.008905 0.003498
12.33776 5.53123 4.59108 -0.002245 -0.007493 0.004715
6.80864 0.74051 4.60382 -0.004386 -0.008516 0.011201
10.95925 7.93507 4.60148 -0.006025 -0.005147 0.010780
4.02806 0.73769 4.59914 -0.004294 -0.007388 0.003327
13.72993 7.94236 4.60414 -0.002220 -0.010900 0.014109
9.57119 5.53341 4.60903 -0.006814 -0.004823 0.010628
8.19737 3.13923 4.60615 -0.012029 -0.008323 0.014967
6.79515 5.53597 4.63391 -0.011058 -0.001560 0.035697
10.95377 3.13473 4.61051 0.000017 -0.012844 0.004452
8.18951 7.93943 4.60939 -0.005142 -0.013589 0.024285
1.25319 0.73166 4.60097 -0.007967 -0.003669 0.009711
5.41619 7.91654 4.65422 -0.004490 -0.018362 0.025494
9.57864 0.73623 4.60300 -0.004752 -0.011424 0.017419
6.81180 3.89502 6.90645 -0.012999 -0.000624 -0.016155
5.41458 1.51555 6.90417 -0.010447 -0.010552 -0.024172
4.00480 3.88681 6.85830 0.005971 0.008472 -0.012403
8.18871 1.52521 6.91683 -0.008327 -0.015770 -0.009801
5.40325 6.30033 6.94461 -0.001091 0.003845 0.027532
15.10377 8.74359 6.90780 -0.002612 -0.019001 -0.008424
13.69591 6.32963 6.87173 0.008735 -0.017329 -0.012339
12.33774 8.73310 6.90312 -0.005618 -0.014812 -0.010818
2.63638 1.51890 6.90096 -0.006906 -0.005206 -0.021294
12.33286 3.92420 6.90493 -0.003574 -0.010866 -0.027488
10.95639 1.52933 6.91112 -0.006090 -0.014193 -0.001752
9.57261 3.92477 6.94024 -0.005080 -0.006736 -0.033205
9.56984 8.72562 6.90406 -0.006748 -0.011223 -0.007750
8.20006 6.32423 6.91846 -0.010783 -0.001853 -0.046458
6.80881 8.73614 6.91479 -0.009704 -0.018028 -0.000306
10.95042 6.32723 6.90778 -0.003966 -0.010240 -0.012750
8.77547 3.19847 9.24077 -0.012675 -0.137206 -0.493303
8.33317 5.65194 9.06632 -0.018110 -0.008186 -0.646315
5.60613 5.15879 9.45351 0.239417 -0.194865 0.170488
5.40169 6.72672 9.55905 -0.073227 -0.155020 -0.055620
8.34513 5.72520 10.06119 0.097206 0.115876 0.787121
5.07337 5.92945 9.09065 -0.102052 0.740145 0.111257
8.83441 3.25721 10.22949 -0.051869 0.108414 0.369819
6.46604 4.10042 10.30689 0.656890 0.004260 0.098232
7.84598 4.39048 10.81751 -0.559139 -0.165283 -0.226451
-----------------------------------------------------------------------------------
total drift: 0.000073 -0.000495 -0.001868
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7442759405 eV
energy without entropy= -455.7438759525 energy(sigma->0) = -455.74414261
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.213 7.203 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.374 0.213 7.205 7.792
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.792
8 0.374 0.213 7.204 7.791
9 0.375 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.202 7.792
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.374 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.272 7.196 7.833
19 0.365 0.272 7.198 7.835
20 0.365 0.273 7.200 7.838
21 0.366 0.273 7.197 7.836
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.200 7.837
26 0.365 0.272 7.197 7.834
27 0.365 0.273 7.198 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.273 7.195 7.833
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.365 0.272 7.201 7.837
33 0.366 0.273 7.198 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.274 7.198 7.838
36 0.366 0.274 7.197 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 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 7.836
43 0.365 0.273 7.197 7.836
44 0.365 0.272 7.200 7.837
45 0.365 0.271 7.202 7.838
46 0.365 0.272 7.198 7.835
47 0.366 0.274 7.192 7.831
48 0.366 0.273 7.198 7.836
49 0.373 0.215 7.215 7.803
50 0.376 0.215 7.202 7.793
51 0.376 0.214 7.214 7.804
52 0.377 0.218 7.202 7.797
53 0.357 0.243 7.164 7.764
54 0.374 0.212 7.210 7.797
55 0.374 0.212 7.212 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.376 0.214 7.203 7.792
59 0.376 0.215 7.201 7.792
60 0.378 0.219 7.209 7.806
61 0.376 0.216 7.200 7.792
62 0.381 0.221 7.218 7.819
63 0.374 0.212 7.209 7.795
64 0.376 0.216 7.201 7.793
65 1.138 0.640 0.339 2.117
66 1.141 0.664 0.336 2.141
67 1.128 0.728 0.341 2.197
68 1.165 0.611 0.346 2.122
69 0.150 0.635 0.000 0.786
70 0.147 0.641 0.000 0.787
71 0.150 0.634 0.000 0.785
72 0.152 0.628 0.000 0.781
73 0.518 0.670 0.098 1.287
--------------------------------------------------
tot 29.37 21.47 462.30 513.13
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): 5280.188
User time (sec): 4156.756
System time (sec): 1123.432
Elapsed time (sec): 5283.746
Maximum memory used (kb): 217992.
Average memory used (kb): N/A
Minor page faults: 166744
Major page faults: 0
Voluntary context switches: 3299