iterations/neb0_image05_iter54_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.22 16:22:11
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.001- 7 2.77 3 2.77 5 2.77 10 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.408 0.911 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80
19 2.81
3 0.408 0.662 0.002- 1 2.77 4 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 12 2.77 3 2.77 9 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80
26 2.82
5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.78 10 2.78 20 2.79 24 2.80
18 2.81
6 0.908 0.161 0.001- 5 2.77 13 2.77 8 2.77 9 2.77 7 2.77 4 2.77 24 2.79 29 2.80
32 2.83
7 0.658 0.411 0.002- 5 2.77 1 2.77 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.80
25 2.81
8 0.158 0.161 0.001- 6 2.77 2 2.77 16 2.77 5 2.77 4 2.77 15 2.77 22 2.80 24 2.80
23 2.81
9 0.908 0.911 0.002- 4 2.77 12 2.77 6 2.77 10 2.77 13 2.77 11 2.77 30 2.79 32 2.79
28 2.81
10 0.908 0.662 0.002- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.78 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.158 0.662 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 27 2.80 28 2.80
26 2.80
13 0.658 0.161 0.002- 6 2.77 14 2.77 9 2.77 7 2.77 11 2.77 15 2.77 29 2.80 31 2.80
30 2.81
14 0.409 0.411 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 11 2.77 2 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.001- 8 2.77 15 2.77 14 2.77 10 2.77 12 2.77 5 2.78 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.080- 38 2.77 36 2.77 30 2.77 40 2.77 21 2.77 19 2.77 20 2.77 18 2.78
28 2.78 10 2.79 11 2.80 1 2.80
18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 41 2.77 20 2.77 24 2.77 17 2.78 19 2.78
44 2.78 7 2.79 5 2.81 1 2.81
19 0.492 0.745 0.081- 38 2.76 23 2.77 21 2.77 17 2.77 45 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.992 0.494 0.080- 35 2.77 36 2.77 28 2.77 17 2.77 27 2.77 34 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.79
21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 37 2.77 30 2.77 22 2.77 17 2.77 31 2.77
38 2.77 11 2.80 2 2.80 15 2.80
22 0.242 0.244 0.080- 35 2.76 23 2.77 33 2.77 21 2.77 20 2.77 27 2.77 31 2.77 24 2.78
39 2.78 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.080- 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 46 2.77 32 2.77 26 2.78
4 2.78 45 2.78 2 2.80 8 2.81
24 0.992 0.243 0.080- 35 2.75 29 2.77 23 2.77 32 2.77 18 2.77 22 2.78 20 2.78 46 2.78
44 2.78 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 18 2.77 19 2.77 31 2.77 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.242 0.744 0.082- 45 2.75 32 2.76 28 2.76 25 2.77 27 2.77 43 2.78 19 2.78 23 2.78
47 2.78 12 2.80 3 2.81 4 2.82
27 0.242 0.494 0.081- 34 2.76 33 2.77 26 2.77 28 2.77 25 2.77 20 2.77 22 2.77 31 2.77
43 2.78 12 2.80 14 2.80 16 2.81
28 0.992 0.744 0.081- 40 2.76 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.81 10 2.81
29 0.742 0.244 0.081- 24 2.77 44 2.77 42 2.77 18 2.77 30 2.77 31 2.77 48 2.77 32 2.78
25 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 40 2.77 48 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.81
31 0.492 0.244 0.081- 33 2.76 37 2.77 30 2.77 21 2.77 29 2.77 42 2.77 22 2.77 27 2.77
25 2.77 14 2.80 15 2.80 13 2.80
32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 24 2.77 30 2.77 29 2.78
9 2.79 4 2.80 47 2.81 6 2.83
33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 39 2.77 22 2.77 51 2.77 43 2.77 34 2.78
42 2.78 35 2.79 49 2.80 50 2.82
34 0.075 0.576 0.158- 28 2.76 27 2.76 47 2.76 43 2.77 20 2.77 36 2.78 33 2.78 35 2.78
40 2.78 51 2.79 55 2.79 53 2.83
35 0.074 0.326 0.157- 24 2.75 44 2.76 22 2.76 51 2.76 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.825 0.576 0.158- 18 2.75 41 2.77 35 2.77 44 2.77 17 2.77 20 2.77 55 2.77 38 2.77
34 2.78 40 2.79 58 2.82 64 2.82
37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 48 2.77 21 2.77 31 2.77 42 2.77 38 2.78
39 2.78 50 2.80 52 2.81 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 46 2.78 38 2.78 22 2.78
37 2.78 50 2.80 57 2.80 61 2.82
40 0.825 0.827 0.158- 28 2.76 37 2.77 30 2.77 48 2.77 38 2.77 17 2.77 47 2.77 55 2.78
34 2.78 36 2.79 56 2.80 54 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 45 2.77 38 2.77 43 2.78
19 2.78 64 2.79 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.75 41 2.76 25 2.77 29 2.77 37 2.77 48 2.77 31 2.77 43 2.78
33 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.576 0.160- 47 2.75 34 2.77 33 2.77 26 2.78 41 2.78 42 2.78 27 2.78 45 2.78
25 2.78 62 2.79 49 2.80 53 2.81
44 0.825 0.326 0.159- 42 2.75 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.81 60 2.82
45 0.325 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 19 2.77 47 2.77 41 2.77 43 2.78
23 2.78 61 2.79 63 2.81 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.77 39 2.78 24 2.78
47 2.78 57 2.79 59 2.81 63 2.81
47 0.076 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 54 2.78 63 2.78 26 2.78 46 2.78
48 2.79 28 2.79 53 2.80 32 2.81
48 0.826 0.076 0.159- 32 2.76 46 2.76 44 2.76 30 2.77 40 2.77 37 2.77 42 2.77 29 2.77
47 2.79 59 2.80 54 2.80 52 2.81
49 0.412 0.405 0.238- 52 2.74 50 2.76 60 2.76 42 2.79 53 2.79 33 2.80 43 2.80 62 2.80
51 2.81
50 0.410 0.158 0.238- 56 2.75 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.159 0.405 0.236- 57 2.74 58 2.76 50 2.76 35 2.76 33 2.77 34 2.79 53 2.79 49 2.81
55 2.81
52 0.660 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.78 37 2.81 48 2.81
42 2.82
53 0.160 0.656 0.239- 68 2.69 67 2.78 49 2.79 62 2.79 51 2.79 55 2.80 47 2.80 43 2.81
54 2.81 63 2.81 34 2.83
54 0.907 0.910 0.238- 52 2.75 56 2.77 59 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80
51 2.81
56 0.658 0.909 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.83
58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.909 0.159 0.238- 58 2.76 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.659 0.409 0.239- 65 2.55 58 2.76 49 2.76 62 2.76 59 2.77 64 2.77 52 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 50 2.76 62 2.76 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80
39 2.82
62 0.410 0.658 0.238- 66 2.24 64 2.75 60 2.76 61 2.76 63 2.78 43 2.79 53 2.79 41 2.80
49 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.81 53 2.81
46 2.81
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 2.79 38 2.81
36 2.82
65 0.624 0.331 0.318- 71 1.01 60 2.55
66 0.456 0.590 0.312- 69 1.03 62 2.24
67 0.236 0.538 0.326- 70 1.02 68 1.59 53 2.78
68 0.134 0.702 0.331- 70 0.98 67 1.59 53 2.69
69 0.453 0.597 0.347- 66 1.03
70 0.147 0.620 0.313- 68 0.98 67 1.02
71 0.626 0.340 0.352- 65 1.01
72 0.370 0.427 0.355-
73 0.478 0.457 0.373-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658257570 0.661241280 0.001426850
0.408310050 0.911487370 0.001375600
0.408299950 0.661516460 0.002077540
0.158412730 0.911284470 0.002109680
0.908132740 0.411247100 0.001234460
0.908378170 0.161335040 0.001471000
0.658444220 0.411375150 0.001620400
0.158278840 0.161359410 0.001060500
0.908478500 0.911369590 0.002149850
0.908199260 0.661547190 0.001620470
0.658187240 0.911408300 0.001645960
0.158431430 0.661523120 0.002107450
0.658466070 0.161350020 0.001564840
0.408572800 0.411427310 0.001954650
0.408427800 0.161229720 0.001592710
0.158428390 0.411275340 0.001466220
0.741742200 0.744160740 0.080494890
0.741644010 0.493861270 0.080604250
0.491513360 0.744655580 0.080665200
0.991708230 0.494122170 0.080138200
0.491789290 0.994098820 0.080673350
0.241810300 0.243990050 0.080252250
0.242064490 0.994151350 0.080479240
0.991757540 0.243394060 0.080242650
0.491292760 0.494560670 0.081114050
0.241562670 0.743809160 0.081683800
0.241764730 0.494139620 0.080903880
0.992256710 0.743829290 0.081284500
0.742154410 0.243688950 0.080646020
0.741779280 0.993893140 0.080785470
0.491979080 0.243984980 0.080658930
0.992605140 0.992741970 0.081255340
0.326129510 0.325780350 0.158149190
0.075293510 0.575865390 0.158383370
0.074074020 0.325913090 0.157483340
0.824861730 0.575950920 0.157899620
0.575794270 0.077045670 0.158440060
0.575412500 0.826436770 0.158337990
0.325030040 0.076769380 0.158212370
0.824956840 0.827099960 0.158473840
0.575268860 0.576258760 0.158627190
0.576242290 0.326734370 0.158526270
0.324725080 0.576287620 0.159536850
0.824928330 0.326224490 0.158655940
0.325360400 0.826848180 0.158711090
0.075100910 0.075941350 0.158377950
0.076457850 0.824293290 0.160323740
0.825926820 0.076419080 0.158513640
0.411694330 0.405256330 0.237592490
0.409592650 0.157502250 0.237542550
0.158917020 0.404640590 0.235777680
0.659517860 0.158550450 0.238093810
0.159634110 0.656165700 0.239255900
0.907244900 0.910254800 0.237879840
0.905999360 0.658901000 0.236358540
0.658249940 0.909307750 0.237585520
0.158719370 0.157900040 0.237416190
0.908069360 0.408545670 0.237538680
0.908748360 0.159062460 0.237964190
0.659125570 0.408654260 0.238868310
0.408913400 0.908620880 0.237643150
0.410462090 0.658472710 0.238069670
0.159325770 0.909601930 0.238158520
0.658239410 0.658915530 0.237742300
0.624384380 0.330804640 0.317849050
0.455507040 0.589963730 0.311601010
0.236198380 0.538440800 0.326327560
0.134268810 0.701515790 0.330649430
0.453447190 0.596943200 0.346929750
0.147371460 0.619507730 0.313449970
0.626359750 0.339578450 0.352259160
0.369569630 0.427350410 0.355462980
0.477911140 0.456934980 0.372752480
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)
0.65825757 0.66124128 0.00142685
0.40831005 0.91148737 0.00137560
0.40829995 0.66151646 0.00207754
0.15841273 0.91128447 0.00210968
0.90813274 0.41124710 0.00123446
0.90837817 0.16133504 0.00147100
0.65844422 0.41137515 0.00162040
0.15827884 0.16135941 0.00106050
0.90847850 0.91136959 0.00214985
0.90819926 0.66154719 0.00162047
0.65818724 0.91140830 0.00164596
0.15843143 0.66152312 0.00210745
0.65846607 0.16135002 0.00156484
0.40857280 0.41142731 0.00195465
0.40842780 0.16122972 0.00159271
0.15842839 0.41127534 0.00146622
0.74174220 0.74416074 0.08049489
0.74164401 0.49386127 0.08060425
0.49151336 0.74465558 0.08066520
0.99170823 0.49412217 0.08013820
0.49178929 0.99409882 0.08067335
0.24181030 0.24399005 0.08025225
0.24206449 0.99415135 0.08047924
0.99175754 0.24339406 0.08024265
0.49129276 0.49456067 0.08111405
0.24156267 0.74380916 0.08168380
0.24176473 0.49413962 0.08090388
0.99225671 0.74382929 0.08128450
0.74215441 0.24368895 0.08064602
0.74177928 0.99389314 0.08078547
0.49197908 0.24398498 0.08065893
0.99260514 0.99274197 0.08125534
0.32612951 0.32578035 0.15814919
0.07529351 0.57586539 0.15838337
0.07407402 0.32591309 0.15748334
0.82486173 0.57595092 0.15789962
0.57579427 0.07704567 0.15844006
0.57541250 0.82643677 0.15833799
0.32503004 0.07676938 0.15821237
0.82495684 0.82709996 0.15847384
0.57526886 0.57625876 0.15862719
0.57624229 0.32673437 0.15852627
0.32472508 0.57628762 0.15953685
0.82492833 0.32622449 0.15865594
0.32536040 0.82684818 0.15871109
0.07510091 0.07594135 0.15837795
0.07645785 0.82429329 0.16032374
0.82592682 0.07641908 0.15851364
0.41169433 0.40525633 0.23759249
0.40959265 0.15750225 0.23754255
0.15891702 0.40464059 0.23577768
0.65951786 0.15855045 0.23809381
0.15963411 0.65616570 0.23925590
0.90724490 0.91025480 0.23787984
0.90599936 0.65890100 0.23635854
0.65824994 0.90930775 0.23758552
0.15871937 0.15790004 0.23741619
0.90806936 0.40854567 0.23753868
0.90874836 0.15906246 0.23796419
0.65912557 0.40865426 0.23886831
0.40891340 0.90862088 0.23764315
0.41046209 0.65847271 0.23806967
0.15932577 0.90960193 0.23815852
0.65823941 0.65891553 0.23774230
0.62438438 0.33080464 0.31784905
0.45550704 0.58996373 0.31160101
0.23619838 0.53844080 0.32632756
0.13426881 0.70151579 0.33064943
0.45344719 0.59694320 0.34692975
0.14737146 0.61950773 0.31344997
0.62635975 0.33957845 0.35225916
0.36956963 0.42735041 0.35546298
0.47791114 0.45693498 0.37275248
position of ions in cartesian coordinates (Angst):
10.96359184 6.34893192 0.04145344
9.57967544 8.75167875 0.03996450
8.19386256 6.35157407 0.06035755
6.80796448 8.74973060 0.06129130
12.34810256 3.94860381 0.03586404
10.96544895 1.54906419 0.04273610
9.58054115 3.94983329 0.04707653
2.64930901 1.54929818 0.03081008
15.12433930 8.75054788 0.06245833
13.73636575 6.35186913 0.04707856
12.34960012 8.75091956 0.04781911
5.42363259 6.35163802 0.06122651
8.19478194 1.54920802 0.04546238
6.81053126 3.95033411 0.05678730
5.42196618 1.54805295 0.04627207
4.03636318 3.94887496 0.04259723
12.34883722 7.14508610 2.33857081
10.96022634 4.74182674 2.34174798
9.57731862 7.14983732 2.34351873
13.73410922 4.74433178 2.32820811
10.96315361 9.54487556 2.34375550
4.03347253 2.34267924 2.33152153
8.19477134 9.54537993 2.33811614
12.34475751 2.33695682 2.33124263
8.18848456 4.74854205 2.35655890
6.80144864 7.14171039 2.37311152
5.41965859 4.74449933 2.35045296
15.12442875 7.14190367 2.36151089
9.57906769 2.33978821 2.34296150
13.73362705 9.54290071 2.34701286
6.80704026 2.34263056 2.34333657
16.50812641 9.53184771 2.36066372
5.42171136 3.12799174 4.59461563
4.02705170 5.52919224 4.60141912
2.62793360 3.12926625 4.57527108
12.33791250 5.53001346 4.58736502
6.81087126 0.73975677 4.60306610
10.96084968 7.93506236 4.60010072
4.02914213 0.73710396 4.59645116
13.73119878 7.94143000 4.60404749
9.57240821 5.53296920 4.60850268
8.19997490 3.13715180 4.60557071
6.79481477 5.53324630 4.63493050
10.95430525 3.13225617 4.60933794
8.19082810 7.93901253 4.61094018
1.25361313 0.72915360 4.60126166
5.41710792 7.91448166 4.65779155
9.58059195 0.73374054 4.60520378
6.81093084 3.89108322 6.90263521
5.41421771 1.51226352 6.90118433
4.00500117 3.88517117 6.84991060
8.19092376 1.52232785 6.91719977
5.40726800 6.30019856 6.95096128
15.10448272 8.73984419 6.91098342
13.69730666 6.32646164 6.86678598
12.33865098 8.73075105 6.90243271
2.63501628 1.51608291 6.89751327
12.33242463 3.92266594 6.90107190
10.95695528 1.52724393 6.91343399
9.57301210 3.92370857 6.93970086
9.57047448 8.72415604 6.90410700
8.20096111 6.32234940 6.91649844
6.80876019 8.73357563 6.91907975
10.95049783 6.32660115 6.90698755
8.75628469 3.17623264 9.23428196
8.32059389 5.66455796 9.05276132
5.60352635 5.16985870 9.48060313
5.37744139 6.73562908 9.60616389
8.33644687 5.73157159 10.07914647
5.06810168 5.94822574 9.10647807
8.82682258 3.26047470 10.23397869
6.46637597 4.10322032 10.32705740
7.83154782 4.38727764 10.82935910
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4541 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4231096E+04 (-0.2539270E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14240.434342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006201 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858445
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406854.66066497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16569925
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00157921
eigenvalues EBANDS = 2477.66482143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.09554359 eV
energy without entropy = 4231.09712280 energy(sigma->0) = 4231.09606999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4335326E+04 (-0.3931380E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14240.434342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006201 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858445
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406854.66066497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16569925
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00049684
eigenvalues EBANDS = -1857.66237600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.23057147 eV
energy without entropy = -104.23007463 energy(sigma->0) = -104.23040586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3226242E+03 (-0.3020204E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14240.434342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006201 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858445
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406854.66066497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16569925
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00867938
eigenvalues EBANDS = -2180.29575139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.85477064 eV
energy without entropy = -426.86345002 energy(sigma->0) = -426.85766376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8491459E+01 (-0.8383784E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14240.434342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006201 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858445
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406854.66066497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16569925
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01173784
eigenvalues EBANDS = -2188.79026919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.34622998 eV
energy without entropy = -435.35796782 energy(sigma->0) = -435.35014259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.3006552E+00 (-0.2995912E+00)
number of electron 674.0000010 magnetization 69.7829262
augmentation part 188.6756091 magnetization 54.6258383
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14240.434342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99293E+01 rms(broyden)= 0.99289E+01
rms(prec ) = 0.99959E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858445
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406854.66066497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16569925
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01199147
eigenvalues EBANDS = -2189.09117805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.64688520 eV
energy without entropy = -435.65887668 energy(sigma->0) = -435.65088236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9716
total energy-change (2. order) : 0.5677996E+02 (-0.1142358E+02)
number of electron 674.0000011 magnetization 66.4009867
augmentation part 198.5223502 magnetization 48.1094634
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.044799 electrons x Angstroem
Tr[quadrupol] -14231.432208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 0.358638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67330E+01 rms(broyden)= 0.67328E+01
rms(prec ) = 0.69150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0669
1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01096274
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406127.19280018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.59473027
PAW double counting = 52069.46132105 -50360.63816807
entropy T*S EENTRO = 0.00438874
eigenvalues EBANDS = -2777.52412123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.86692774 eV
energy without entropy = -378.87131648 energy(sigma->0) = -378.86839065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9890
total energy-change (2. order) :-0.1155326E+03 (-0.1564898E+02)
number of electron 674.0000010 magnetization 63.2762792
augmentation part 194.5923116 magnetization 52.7954251
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.566124 electrons x Angstroem
Tr[quadrupol] -14255.515975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009376 eV
added-field ion interaction -12.977629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89330E+01 rms(broyden)= 0.89328E+01
rms(prec ) = 0.99433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8886
1.4215 0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.66537753
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406949.35732615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.77053013
PAW double counting = 57279.51590300 -55617.14415467
entropy T*S EENTRO = -0.00366370
eigenvalues EBANDS = -1997.26290307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.39947800 eV
energy without entropy = -494.39581430 energy(sigma->0) = -494.39825677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9795
total energy-change (2. order) : 0.1101760E+03 (-0.5740218E+01)
number of electron 674.0000011 magnetization 61.3164183
augmentation part 201.5218360 magnetization 46.3591220
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.267058 electrons x Angstroem
Tr[quadrupol] -14243.133760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002086 eV
added-field ion interaction 5.325147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32884E+01 rms(broyden)= 0.32882E+01
rms(prec ) = 0.38946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9456
1.9013 0.6166 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.97544403
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406350.32567209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.06717389
PAW double counting = 60474.56423887 -58846.89312485
entropy T*S EENTRO = 0.00476635
eigenvalues EBANDS = -2475.03307840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.22349326 eV
energy without entropy = -384.22825961 energy(sigma->0) = -384.22508205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) :-0.1378973E+03 (-0.4917717E+01)
number of electron 674.0000011 magnetization 59.4756603
augmentation part 196.6244918 magnetization 46.8161329
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.397961 electrons x Angstroem
Tr[quadrupol] -14237.856152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.337785 eV
added-field ion interaction -37.340666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90337E+01 rms(broyden)= 0.90335E+01
rms(prec ) = 0.12518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
2.1591 0.7283 0.3152 0.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.97393275
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406290.73410256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.78457314
PAW double counting = 61316.36899293 -59692.58434253
entropy T*S EENTRO = -0.01024409
eigenvalues EBANDS = -2624.33631632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.12074775 eV
energy without entropy = -522.11050366 energy(sigma->0) = -522.11733305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) : 0.1364146E+03 (-0.3206258E+01)
number of electron 674.0000011 magnetization 58.1822570
augmentation part 201.4109439 magnetization 40.6223341
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.610539 electrons x Angstroem
Tr[quadrupol] -14244.560896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010905 eV
added-field ion interaction 12.174156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34687E+01 rms(broyden)= 0.34683E+01
rms(prec ) = 0.38767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7486
2.2203 0.7553 0.3826 0.2776 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.81563359
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406405.30962632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.16393956
PAW double counting = 62120.62624475 -60504.24646086
entropy T*S EENTRO = 0.01042375
eigenvalues EBANDS = -2420.18309014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.70617674 eV
energy without entropy = -385.71660049 energy(sigma->0) = -385.70965132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9783
total energy-change (2. order) : 0.9942166E+01 (-0.6526871E+00)
number of electron 674.0000011 magnetization 57.4061887
augmentation part 201.2941848 magnetization 40.6587455
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.098372 electrons x Angstroem
Tr[quadrupol] -14243.880439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction -2.255050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17835E+01 rms(broyden)= 0.17835E+01
rms(prec ) = 0.19951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
2.0039 0.7319 0.7319 0.3221 0.3221 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39705033
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406413.21579063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.39004461
PAW double counting = 62347.10685584 -60731.65750625
entropy T*S EENTRO = 0.00158149
eigenvalues EBANDS = -2385.20300523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.76401091 eV
energy without entropy = -375.76559240 energy(sigma->0) = -375.76453807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.4085083E+01 (-0.5161823E+00)
number of electron 674.0000011 magnetization 56.1390234
augmentation part 200.9577800 magnetization 39.7476218
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.217070 electrons x Angstroem
Tr[quadrupol] -14242.828080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction -4.328385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13684E+01 rms(broyden)= 0.13684E+01
rms(prec ) = 0.14670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6895
1.9937 0.7817 0.7817 0.5429 0.3103 0.3103 0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32261934
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406402.80213142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.46767235
PAW double counting = 61854.38158056 -60231.96945872
entropy T*S EENTRO = -0.00610929
eigenvalues EBANDS = -2401.66002556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.84909380 eV
energy without entropy = -379.84298451 energy(sigma->0) = -379.84705737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) :-0.2777159E+01 (-0.1710273E+00)
number of electron 674.0000011 magnetization 54.1026433
augmentation part 200.7747724 magnetization 38.3858325
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.131582 electrons x Angstroem
Tr[quadrupol] -14243.566016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000507 eV
added-field ion interaction -2.623755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13193E+01 rms(broyden)= 0.13193E+01
rms(prec ) = 0.13951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
2.0936 1.0062 0.6853 0.6853 0.3411 0.3411 0.1062 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02812149
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406430.13211950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.23563340
PAW double counting = 61873.30176329 -60250.34835602
entropy T*S EENTRO = -0.00669148
eigenvalues EBANDS = -2377.12136310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62625298 eV
energy without entropy = -382.61956150 energy(sigma->0) = -382.62402249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10080
total energy-change (2. order) :-0.7052671E+00 (-0.5699282E-01)
number of electron 674.0000011 magnetization 52.0685567
augmentation part 200.5772190 magnetization 36.1462077
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.100909 electrons x Angstroem
Tr[quadrupol] -14245.100072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction -0.807825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98027E+00 rms(broyden)= 0.98025E+00
rms(prec ) = 0.10199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6905
2.1557 1.0829 0.7190 0.7190 0.5595 0.1061 0.3121 0.3121 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84426031
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406477.21823482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.21711949
PAW double counting = 62062.46990865 -60441.16531528
entropy T*S EENTRO = -0.00990624
eigenvalues EBANDS = -2329.88611110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33152005 eV
energy without entropy = -383.32161381 energy(sigma->0) = -383.32821797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.2536906E+01 (-0.5235781E-01)
number of electron 674.0000011 magnetization 48.5113053
augmentation part 200.4943343 magnetization 32.7728339
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.108831 electrons x Angstroem
Tr[quadrupol] -14246.050021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction 0.102885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87966E+00 rms(broyden)= 0.87964E+00
rms(prec ) = 0.91162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6936
2.1635 1.0648 1.0648 0.6780 0.6780 0.1062 0.3175 0.3175 0.3295 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75492145
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406508.14164640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32634778
PAW double counting = 62114.16633628 -60493.67385606
entropy T*S EENTRO = -0.00458486
eigenvalues EBANDS = -2299.71270343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.86842631 eV
energy without entropy = -385.86384144 energy(sigma->0) = -385.86689802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11383
total energy-change (2. order) :-0.4742423E+01 (-0.1166255E+00)
number of electron 674.0000011 magnetization 44.1381658
augmentation part 200.3834081 magnetization 29.2604255
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.128677 electrons x Angstroem
Tr[quadrupol] -14247.149916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction 0.889494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81314E+00 rms(broyden)= 0.81312E+00
rms(prec ) = 0.86470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
1.9801 1.9801 1.1912 0.6010 0.6010 0.6181 0.1061 0.3222 0.3222 0.2681
0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54139240
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406543.56176912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.55662301
PAW double counting = 62016.65308688 -60395.82819223
entropy T*S EENTRO = -0.00528412
eigenvalues EBANDS = -2267.38346470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61084894 eV
energy without entropy = -390.60556482 energy(sigma->0) = -390.60908757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11908
total energy-change (2. order) :-0.5385205E+01 (-0.1882795E+00)
number of electron 674.0000011 magnetization 37.7963110
augmentation part 200.2240069 magnetization 23.9172174
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.204032 electrons x Angstroem
Tr[quadrupol] -14247.674181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001218 eV
added-field ion interaction -7.112176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67538E+00 rms(broyden)= 0.67536E+00
rms(prec ) = 0.72784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8524
2.7358 2.7358 1.1193 0.7651 0.6459 0.6459 0.3631 0.3224 0.3224 0.1061
0.2575 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.53898901
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406573.87017073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.39923613
PAW double counting = 61793.48939288 -60170.91610140
entropy T*S EENTRO = -0.01244526
eigenvalues EBANDS = -2233.04171332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.99605376 eV
energy without entropy = -395.98360850 energy(sigma->0) = -395.99190534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12628
total energy-change (2. order) :-0.6496926E+01 (-0.3584814E+00)
number of electron 674.0000011 magnetization 35.7926381
augmentation part 200.0856445 magnetization 24.3012295
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.249722 electrons x Angstroem
Tr[quadrupol] -14248.475447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001824 eV
added-field ion interaction -11.685163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71054E+00 rms(broyden)= 0.71052E+00
rms(prec ) = 0.73907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8563
3.5308 2.4785 1.0418 0.8900 0.6322 0.6322 0.1061 0.3718 0.3445 0.3445
0.2960 0.2573 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.96539533
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406598.69919753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.67017003
PAW double counting = 61525.33526803 -59900.41696549
entropy T*S EENTRO = -0.01962148
eigenvalues EBANDS = -2208.74478744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.49297961 eV
energy without entropy = -402.47335813 energy(sigma->0) = -402.48643912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.1301193E+01 (-0.4405943E-01)
number of electron 674.0000011 magnetization 33.3503954
augmentation part 200.0708414 magnetization 22.6836685
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.266900 electrons x Angstroem
Tr[quadrupol] -14248.545221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002084 eV
added-field ion interaction -14.081617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66760E+00 rms(broyden)= 0.66760E+00
rms(prec ) = 0.69757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8587
4.0213 2.4192 0.9917 0.9917 0.6176 0.6176 0.4653 0.4653 0.1061 0.3068
0.3068 0.2773 0.2098 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.56868223
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406599.90142906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.92212392
PAW double counting = 61501.45772182 -59876.39910411
entropy T*S EENTRO = -0.01789963
eigenvalues EBANDS = -2205.84102665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.79417256 eV
energy without entropy = -403.77627293 energy(sigma->0) = -403.78820602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11353
total energy-change (2. order) :-0.2124414E+01 (-0.5946788E-01)
number of electron 674.0000011 magnetization 26.4072311
augmentation part 200.0425582 magnetization 16.6219166
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.273473 electrons x Angstroem
Tr[quadrupol] -14248.651667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002188 eV
added-field ion interaction -13.612452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63674E+00 rms(broyden)= 0.63673E+00
rms(prec ) = 0.67525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9873
5.8024 2.2864 1.0666 1.0666 0.8365 0.6889 0.6889 0.6182 0.3483 0.3191
0.3191 0.1061 0.2578 0.2083 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.03774329
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406596.40474404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.36068035
PAW double counting = 61489.97491369 -59864.90861122
entropy T*S EENTRO = -0.00768413
eigenvalues EBANDS = -2210.38764366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.91858679 eV
energy without entropy = -405.91090266 energy(sigma->0) = -405.91602541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13532
total energy-change (2. order) :-0.4057728E+01 (-0.2655766E+00)
number of electron 674.0000011 magnetization 21.4794123
augmentation part 200.0107569 magnetization 14.0774875
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.287525 electrons x Angstroem
Tr[quadrupol] -14248.771117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002419 eV
added-field ion interaction -14.311942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57200E+00 rms(broyden)= 0.57199E+00
rms(prec ) = 0.60151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
8.1706 2.1728 1.3772 1.3772 0.9360 0.6806 0.6806 0.5921 0.1061 0.3928
0.3202 0.3202 0.2896 0.2619 0.2077 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.33802281
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406580.31871869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.16752418
PAW double counting = 61470.57869865 -59845.69008249
entropy T*S EENTRO = -0.02274324
eigenvalues EBANDS = -2226.44577524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.97631509 eV
energy without entropy = -409.95357185 energy(sigma->0) = -409.96873401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12211
total energy-change (2. order) :-0.2261159E+01 (-0.9965870E-01)
number of electron 674.0000011 magnetization 19.5442975
augmentation part 199.9882688 magnetization 14.6832152
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.242013 electrons x Angstroem
Tr[quadrupol] -14248.828171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001713 eV
added-field ion interaction -9.880257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58491E+00 rms(broyden)= 0.58490E+00
rms(prec ) = 0.59312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
8.8780 2.1772 1.4509 1.4509 0.8979 0.6874 0.6874 0.6048 0.3962 0.3214
0.3214 0.1061 0.2676 0.2676 0.2092 0.2092 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.77041260
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406558.73453213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03616935
PAW double counting = 61475.51085572 -59851.02563464
entropy T*S EENTRO = -0.02854723
eigenvalues EBANDS = -2252.18295645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23747385 eV
energy without entropy = -412.20892662 energy(sigma->0) = -412.22795811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.1358647E+01 (-0.1336567E-01)
number of electron 674.0000011 magnetization 18.7074376
augmentation part 199.9963713 magnetization 14.7563329
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.233575 electrons x Angstroem
Tr[quadrupol] -14248.656194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001596 eV
added-field ion interaction -8.838887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57254E+00 rms(broyden)= 0.57254E+00
rms(prec ) = 0.57880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
8.9500 2.1827 1.4547 1.4547 0.8949 0.6886 0.6886 0.6066 0.3936 0.3209
0.3209 0.1061 0.2655 0.2655 0.2069 0.1993 0.1260 0.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.81189996
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406545.89039620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64195884
PAW double counting = 61456.69569134 -59832.25915129
entropy T*S EENTRO = -0.02111058
eigenvalues EBANDS = -2265.99177142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.59612042 eV
energy without entropy = -413.57500984 energy(sigma->0) = -413.58908356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10360
total energy-change (2. order) :-0.4713936E+00 (-0.3878741E-02)
number of electron 674.0000011 magnetization 16.9829115
augmentation part 200.0044423 magnetization 13.3939717
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.233494 electrons x Angstroem
Tr[quadrupol] -14248.536031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001595 eV
added-field ion interaction -8.835831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56639E+00 rms(broyden)= 0.56638E+00
rms(prec ) = 0.57368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0801
9.3745 2.1988 1.4616 1.4616 0.9117 0.6919 0.6919 0.6075 0.4270 0.4270
0.1061 0.3939 0.3203 0.3203 0.2855 0.2625 0.2077 0.1958 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.81495691
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406540.30053396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16706707
PAW double counting = 61441.05850547 -59816.57075931
entropy T*S EENTRO = -0.01767103
eigenvalues EBANDS = -2271.63583811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06751403 eV
energy without entropy = -414.04984300 energy(sigma->0) = -414.06162368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11082
total energy-change (2. order) :-0.3345819E+00 (-0.5794379E-02)
number of electron 674.0000011 magnetization 13.1443774
augmentation part 200.0045329 magnetization 10.2608109
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.230566 electrons x Angstroem
Tr[quadrupol] -14248.359925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001555 eV
added-field ion interaction -8.725030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56633E+00 rms(broyden)= 0.56633E+00
rms(prec ) = 0.57539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
10.7821 2.2043 1.4719 1.4719 0.8972 0.8972 0.9634 0.6845 0.6845 0.6098
0.4188 0.1061 0.3221 0.3221 0.2955 0.2955 0.2536 0.2078 0.1927 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.92579810
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406531.25939903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81644447
PAW double counting = 61420.20033008 -59795.67957017
entropy T*S EENTRO = -0.00868640
eigenvalues EBANDS = -2280.81377192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40209594 eV
energy without entropy = -414.39340954 energy(sigma->0) = -414.39920047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12412
total energy-change (2. order) :-0.5150260E+00 (-0.1708141E-01)
number of electron 674.0000011 magnetization 9.0308127
augmentation part 200.0173394 magnetization 7.1983100
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.209405 electrons x Angstroem
Tr[quadrupol] -14248.001647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001283 eV
added-field ion interaction -7.924239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48346E+00 rms(broyden)= 0.48346E+00
rms(prec ) = 0.49042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
13.0411 2.1470 1.7109 1.7109 1.1495 1.1495 0.8590 0.6816 0.6816 0.5702
0.5702 0.1061 0.3778 0.3196 0.3196 0.3284 0.2558 0.2558 0.2078 0.1931
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.72686149
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406512.39579251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22293130
PAW double counting = 61397.02440357 -59772.61029333
entropy T*S EENTRO = 0.01239310
eigenvalues EBANDS = -2300.31438447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91712193 eV
energy without entropy = -414.92951503 energy(sigma->0) = -414.92125296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11975
total energy-change (2. order) :-0.4577171E+00 (-0.1013606E-01)
number of electron 674.0000011 magnetization 7.1511893
augmentation part 200.0364842 magnetization 5.7841452
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.164964 electrons x Angstroem
Tr[quadrupol] -14247.355974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000796 eV
added-field ion interaction -4.765950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36057E+00 rms(broyden)= 0.36057E+00
rms(prec ) = 0.37198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
14.8823 2.0577 1.8256 1.8256 1.2718 1.2718 0.7027 0.7027 0.7036 0.6365
0.6365 0.4838 0.1061 0.3649 0.3199 0.3199 0.2959 0.2602 0.2443 0.2078
0.1931 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88563702
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406484.05924172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56200428
PAW double counting = 61413.56795373 -59789.57524881
entropy T*S EENTRO = 0.01015241
eigenvalues EBANDS = -2331.18285485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37483903 eV
energy without entropy = -415.38499144 energy(sigma->0) = -415.37822316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11097
total energy-change (2. order) :-0.2699158E+00 (-0.4788315E-02)
number of electron 674.0000011 magnetization 5.9553320
augmentation part 200.0600432 magnetization 4.9138851
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.145397 electrons x Angstroem
Tr[quadrupol] -14246.719835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000618 eV
added-field ion interaction -3.766825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34239E+00 rms(broyden)= 0.34238E+00
rms(prec ) = 0.36321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
16.7953 1.8746 1.8746 1.9300 1.4641 1.4641 0.8052 0.8052 0.6692 0.6692
0.6895 0.5366 0.1061 0.3744 0.3201 0.3201 0.3049 0.2647 0.2530 0.2078
0.1941 0.1915 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88493962
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406459.51978406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09471770
PAW double counting = 61460.62956199 -59837.21880598
entropy T*S EENTRO = 0.00793905
eigenvalues EBANDS = -2355.94008208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64475483 eV
energy without entropy = -415.65269388 energy(sigma->0) = -415.64740118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10830
total energy-change (2. order) :-0.4205465E+00 (-0.4221688E-02)
number of electron 674.0000011 magnetization 5.0592950
augmentation part 200.1060693 magnetization 4.1387672
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.129917 electrons x Angstroem
Tr[quadrupol] -14245.959131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000494 eV
added-field ion interaction -2.590548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22978E+00 rms(broyden)= 0.22978E+00
rms(prec ) = 0.24910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
19.5885 2.0536 2.0536 1.7063 1.7063 1.7156 0.8923 0.8923 0.6681 0.6681
0.6332 0.6332 0.4499 0.1061 0.3698 0.3202 0.3202 0.3135 0.2584 0.2507
0.2077 0.1931 0.1665 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06134169
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406429.45798735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42291927
PAW double counting = 61522.34771859 -59899.68268910
entropy T*S EENTRO = 0.00645042
eigenvalues EBANDS = -2386.17981382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06530136 eV
energy without entropy = -416.07175178 energy(sigma->0) = -416.06745150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10617
total energy-change (2. order) :-0.5468594E+00 (-0.3722541E-02)
number of electron 674.0000011 magnetization 4.4887675
augmentation part 200.1712179 magnetization 3.6644673
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.106143 electrons x Angstroem
Tr[quadrupol] -14245.108353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction -1.166417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16076E+00 rms(broyden)= 0.16076E+00
rms(prec ) = 0.17614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
21.1401 2.2487 2.2487 1.8704 1.8704 1.5142 0.9137 0.9137 0.6740 0.6740
0.6630 0.6630 0.5697 0.1061 0.3947 0.3202 0.3202 0.3267 0.3029 0.2596
0.2485 0.2077 0.1931 0.1666 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.48563644
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406395.70334641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61202866
PAW double counting = 61579.31342048 -59957.43092182
entropy T*S EENTRO = 0.00540642
eigenvalues EBANDS = -2420.31114347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61216076 eV
energy without entropy = -416.61756718 energy(sigma->0) = -416.61396290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10361
total energy-change (2. order) :-0.3281607E+00 (-0.1797637E-02)
number of electron 674.0000011 magnetization 3.7063410
augmentation part 200.1999850 magnetization 2.9850779
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.055977 electrons x Angstroem
Tr[quadrupol] -14244.477669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -2.619312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13137E+00 rms(broyden)= 0.13136E+00
rms(prec ) = 0.13838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5542
21.9090 2.2637 2.2637 1.9761 1.9761 1.4560 0.9254 0.9254 0.6841 0.6841
0.7081 0.7081 0.5793 0.4288 0.1061 0.3201 0.3201 0.3523 0.3111 0.2665
0.2580 0.2490 0.2077 0.1931 0.1666 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.03297940
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406377.54512081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15803655
PAW double counting = 61595.58387228 -59973.97899311
entropy T*S EENTRO = 0.00457923
eigenvalues EBANDS = -2436.61243393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94032146 eV
energy without entropy = -416.94490069 energy(sigma->0) = -416.94184787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.1480968E+00 (-0.1115959E-02)
number of electron 674.0000011 magnetization 2.9752881
augmentation part 200.2201173 magnetization 2.4197186
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.021576 electrons x Angstroem
Tr[quadrupol] -14244.053956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.331490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10482E+00 rms(broyden)= 0.10482E+00
rms(prec ) = 0.11186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
22.4641 2.4598 2.4598 1.8684 1.8684 1.4353 0.9353 0.9353 0.7759 0.7759
0.6854 0.6854 0.5751 0.4996 0.1061 0.3828 0.3203 0.3203 0.3214 0.3015
0.2589 0.2510 0.1931 0.2076 0.2052 0.1666 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32087909
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406361.69364988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90036354
PAW double counting = 61607.91464620 -59986.55487524
entropy T*S EENTRO = 0.00288878
eigenvalues EBANDS = -2453.39542967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08841825 eV
energy without entropy = -417.09130703 energy(sigma->0) = -417.08938118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10475
total energy-change (2. order) :-0.8569848E-01 (-0.7589689E-03)
number of electron 674.0000011 magnetization 1.9986050
augmentation part 200.2341175 magnetization 1.5955682
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.008770 electrons x Angstroem
Tr[quadrupol] -14243.687866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.593542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83796E-01 rms(broyden)= 0.83793E-01
rms(prec ) = 0.86848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
22.8605 2.6187 2.6187 1.7498 1.7498 1.4767 1.0294 1.0294 0.8215 0.8215
0.6779 0.6779 0.5896 0.5896 0.4257 0.1061 0.3202 0.3202 0.3481 0.3085
0.2736 0.2589 0.2477 0.2077 0.1931 0.1666 0.1708 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05883894
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406349.50527084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73196777
PAW double counting = 61616.05270945 -59994.85932826
entropy T*S EENTRO = 0.00105789
eigenvalues EBANDS = -2466.07085062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17411673 eV
energy without entropy = -417.17517462 energy(sigma->0) = -417.17446936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11029
total energy-change (2. order) :-0.1078712E+00 (-0.9461094E-03)
number of electron 674.0000011 magnetization 1.4376330
augmentation part 200.2413762 magnetization 1.2395573
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.014012 electrons x Angstroem
Tr[quadrupol] -14243.113308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.948322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86265E-01 rms(broyden)= 0.86263E-01
rms(prec ) = 0.99123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
23.0786 2.7003 2.7003 1.8160 1.4422 1.4422 1.2079 1.2079 0.6782 0.6782
0.7789 0.7551 0.7551 0.5731 0.5731 0.1061 0.3936 0.3201 0.3201 0.3501
0.3105 0.2760 0.2589 0.2495 0.2077 0.1931 0.1726 0.1667 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.70405548
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406332.32089827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55491069
PAW double counting = 61614.11230313 -59992.94300924
entropy T*S EENTRO = -0.00081739
eigenvalues EBANDS = -2482.80529131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28198797 eV
energy without entropy = -417.28117058 energy(sigma->0) = -417.28171550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10997
total energy-change (2. order) :-0.4951650E-01 (-0.7654744E-03)
number of electron 674.0000011 magnetization 0.6608780
augmentation part 200.2346080 magnetization 0.5727508
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.017437 electrons x Angstroem
Tr[quadrupol] -14242.750846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.128064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54418E-01 rms(broyden)= 0.54416E-01
rms(prec ) = 0.57389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
23.6626 2.8145 2.8145 2.0965 1.4755 1.4755 1.4206 1.0369 1.0369 0.7950
0.7950 0.6803 0.6803 0.6164 0.5045 0.5045 0.1061 0.3690 0.3200 0.3200
0.3284 0.3076 0.2646 0.2568 0.2487 0.2077 0.1931 0.1725 0.1667 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52430988
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406321.90400381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50882413
PAW double counting = 61597.17629374 -59975.75729931
entropy T*S EENTRO = -0.00058341
eigenvalues EBANDS = -2493.29580461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33150446 eV
energy without entropy = -417.33092106 energy(sigma->0) = -417.33130999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11362
total energy-change (2. order) :-0.1208827E+00 (-0.9602702E-03)
number of electron 674.0000011 magnetization -0.1637993
augmentation part 200.2316285 magnetization -0.1008508
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.011794 electrons x Angstroem
Tr[quadrupol] -14242.342914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.727812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55595E-01 rms(broyden)= 0.55593E-01
rms(prec ) = 0.61039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
24.1431 2.8730 2.8730 2.1331 1.7049 1.6150 1.6150 1.0519 1.0519 0.8048
0.8048 0.6806 0.6806 0.6420 0.5389 0.5389 0.4131 0.1061 0.3559 0.3201
0.3201 0.3061 0.3061 0.2583 0.2517 0.2517 0.2077 0.1931 0.1723 0.1667
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92456760
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406308.62669865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37114059
PAW double counting = 61589.17634741 -59967.62082499
entropy T*S EENTRO = -0.00067205
eigenvalues EBANDS = -2507.09300596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45238711 eV
energy without entropy = -417.45171506 energy(sigma->0) = -417.45216310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11719
total energy-change (2. order) :-0.8759039E-01 (-0.1222833E-02)
number of electron 674.0000011 magnetization -0.4227691
augmentation part 200.2322437 magnetization -0.2059960
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.018650 electrons x Angstroem
Tr[quadrupol] -14241.882908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.095270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62933E-01 rms(broyden)= 0.62932E-01
rms(prec ) = 0.66952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
24.3176 4.0014 2.2726 2.2726 1.7535 1.6158 1.6158 1.1348 1.1348 0.8219
0.8219 0.6785 0.6785 0.6336 0.5783 0.5783 0.4513 0.1061 0.3200 0.3200
0.3571 0.3357 0.3125 0.2680 0.2599 0.2496 0.2077 0.2357 0.1931 0.1723
0.1667 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55710344
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406294.62465906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25070455
PAW double counting = 61590.24980695 -59968.66881256
entropy T*S EENTRO = -0.00023625
eigenvalues EBANDS = -2520.72064351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53997751 eV
energy without entropy = -417.53974126 energy(sigma->0) = -417.53989876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11222
total energy-change (2. order) :-0.5349009E-01 (-0.5363724E-03)
number of electron 674.0000011 magnetization -0.4121789
augmentation part 200.2321146 magnetization -0.1589287
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.029615 electrons x Angstroem
Tr[quadrupol] -14241.658042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.650850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57657E-01 rms(broyden)= 0.57656E-01
rms(prec ) = 0.60237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
24.3455 4.8174 2.4422 2.4422 1.6543 1.5182 1.5182 1.2777 1.2777 0.8568
0.8568 0.6780 0.6780 0.6164 0.6164 0.5487 0.5487 0.1061 0.3889 0.3675
0.3200 0.3200 0.3099 0.3001 0.2597 0.2534 0.2499 0.2077 0.1931 0.1667
0.1681 0.1723 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.00150793
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406288.27707430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19044027
PAW double counting = 61590.79950776 -59969.19098095
entropy T*S EENTRO = 0.00024095
eigenvalues EBANDS = -2526.53386819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59346760 eV
energy without entropy = -417.59370855 energy(sigma->0) = -417.59354791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11675
total energy-change (2. order) :-0.6623567E-01 (-0.6896365E-03)
number of electron 674.0000011 magnetization -0.2133112
augmentation part 200.2289127 magnetization 0.0111148
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.046369 electrons x Angstroem
Tr[quadrupol] -14241.476085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction -2.446437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40719E-01 rms(broyden)= 0.40718E-01
rms(prec ) = 0.42114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
24.2781 5.3237 2.5933 2.5933 1.5322 1.5322 1.5535 1.3159 1.3159 0.8865
0.8865 0.6792 0.6792 0.6832 0.6832 0.5283 0.5035 0.5035 0.1061 0.3765
0.3200 0.3200 0.3514 0.3096 0.2871 0.2594 0.2509 0.2490 0.2077 0.1931
0.1723 0.1682 0.1666 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.20588307
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406283.88543346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14150158
PAW double counting = 61588.43121566 -59966.73325758
entropy T*S EENTRO = 0.00014815
eigenvalues EBANDS = -2530.23651962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65970326 eV
energy without entropy = -417.65985141 energy(sigma->0) = -417.65975265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11479
total energy-change (2. order) :-0.4619592E-01 (-0.4694630E-03)
number of electron 674.0000011 magnetization -0.1691369
augmentation part 200.2232779 magnetization -0.0147668
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.061874 electrons x Angstroem
Tr[quadrupol] -14241.402623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -3.079869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25865E-01 rms(broyden)= 0.25864E-01
rms(prec ) = 0.26505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
24.3930 6.0878 2.6250 2.6250 1.4974 1.4974 1.5219 1.4318 1.4318 0.8621
0.8621 0.8209 0.8209 0.6800 0.6800 0.5947 0.5467 0.5467 0.1061 0.4014
0.3679 0.3200 0.3200 0.3159 0.3092 0.2711 0.2591 0.2485 0.2485 0.2077
0.1931 0.1723 0.1682 0.1667 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57240206
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406282.74007633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12454449
PAW double counting = 61585.39938803 -59963.60898096
entropy T*S EENTRO = -0.00001203
eigenvalues EBANDS = -2530.86992337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70589918 eV
energy without entropy = -417.70588715 energy(sigma->0) = -417.70589517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.6221241E-01 (-0.4284386E-03)
number of electron 674.0000011 magnetization -0.2176951
augmentation part 200.2222584 magnetization -0.1062911
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.076621 electrons x Angstroem
Tr[quadrupol] -14241.299795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction -3.585322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19210E-01 rms(broyden)= 0.19209E-01
rms(prec ) = 0.20245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
24.5866 7.6165 2.7089 2.7089 1.7694 1.7694 1.5081 1.5081 1.2135 0.8960
0.8960 0.8392 0.8392 0.6793 0.6793 0.6447 0.6447 0.5632 0.5632 0.1061
0.3895 0.3624 0.3200 0.3200 0.3089 0.3089 0.2676 0.2590 0.2499 0.2463
0.2077 0.1931 0.1723 0.1683 0.1667 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06688984
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406280.14318053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06632083
PAW double counting = 61587.34863771 -59965.56156236
entropy T*S EENTRO = -0.00018862
eigenvalues EBANDS = -2532.96178741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76811160 eV
energy without entropy = -417.76792298 energy(sigma->0) = -417.76804872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11566
total energy-change (2. order) :-0.7073692E-01 (-0.3043322E-03)
number of electron 674.0000011 magnetization -0.1614463
augmentation part 200.2242545 magnetization -0.0635641
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.086768 electrons x Angstroem
Tr[quadrupol] -14241.201771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction -3.801239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17347E-01 rms(broyden)= 0.17347E-01
rms(prec ) = 0.19786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6093
24.6134 9.1827 2.8586 2.8586 1.7685 1.7685 1.5620 1.5620 1.2346 1.0143
0.9453 0.9453 0.7874 0.7874 0.6792 0.6792 0.6269 0.5377 0.5377 0.1061
0.4138 0.3200 0.3200 0.3693 0.3577 0.3076 0.3076 0.2665 0.2585 0.2498
0.2464 0.2077 0.1931 0.1723 0.1683 0.1667 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85092443
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406277.07068283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98517840
PAW double counting = 61591.35603715 -59969.62840530
entropy T*S EENTRO = -0.00023308
eigenvalues EBANDS = -2535.74842621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83884852 eV
energy without entropy = -417.83861544 energy(sigma->0) = -417.83877083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11591
total energy-change (2. order) :-0.9254885E-01 (-0.2399953E-03)
number of electron 674.0000011 magnetization -0.0651526
augmentation part 200.2256744 magnetization -0.0016356
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.095936 electrons x Angstroem
Tr[quadrupol] -14241.160215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000269 eV
added-field ion interaction -3.916623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10924E-01 rms(broyden)= 0.10924E-01
rms(prec ) = 0.11350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6370
24.4596 10.6780 2.9736 2.9736 2.2184 1.5879 1.5879 1.4955 1.4955 0.9865
0.9865 1.0052 0.7968 0.7968 0.6793 0.6793 0.6224 0.5731 0.5731 0.5169
0.1061 0.3888 0.3678 0.3201 0.3201 0.3190 0.3100 0.2941 0.2652 0.2583
0.2501 0.2460 0.2077 0.1931 0.1723 0.1683 0.1667 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73549121
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406275.78219148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89537967
PAW double counting = 61593.13416732 -59971.43041048
entropy T*S EENTRO = -0.00022558
eigenvalues EBANDS = -2536.90036697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93139736 eV
energy without entropy = -417.93117178 energy(sigma->0) = -417.93132217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.3011406E-01 (-0.6196036E-04)
number of electron 674.0000011 magnetization -0.0400436
augmentation part 200.2262038 magnetization -0.0093695
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.103715 electrons x Angstroem
Tr[quadrupol] -14241.192957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction -3.615295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75227E-02 rms(broyden)= 0.75223E-02
rms(prec ) = 0.82178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
24.4181 11.3547 3.0457 3.0457 2.3650 1.5918 1.5918 1.5331 1.5331 1.0209
1.0209 0.9707 0.8174 0.8174 0.6793 0.6793 0.6195 0.5689 0.5689 0.5378
0.4395 0.1061 0.3875 0.3618 0.3200 0.3200 0.3102 0.3102 0.2821 0.2656
0.2585 0.2497 0.2462 0.2077 0.1931 0.1723 0.1683 0.1667 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.03677399
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406276.13869894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87079984
PAW double counting = 61594.23716229 -59972.54910995
entropy T*S EENTRO = -0.00028193
eigenvalues EBANDS = -2536.83491565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96151142 eV
energy without entropy = -417.96122950 energy(sigma->0) = -417.96141745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9903
total energy-change (2. order) :-0.4914153E-02 (-0.1684444E-04)
number of electron 674.0000011 magnetization -0.0212467
augmentation part 200.2274134 magnetization -0.0011472
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.108157 electrons x Angstroem
Tr[quadrupol] -14241.209519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -3.447447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41453E-02 rms(broyden)= 0.41448E-02
rms(prec ) = 0.45763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6246
24.3705 11.7109 3.0380 3.0380 2.4054 1.6516 1.6516 1.5782 1.5782 1.0689
1.0148 1.0148 0.8240 0.8240 0.6794 0.6794 0.6708 0.6385 0.6385 0.5440
0.5440 0.1061 0.3926 0.3200 0.3200 0.3684 0.3404 0.3071 0.3071 0.2077
0.2711 0.2613 0.2575 0.2460 0.2501 0.1931 0.1723 0.1683 0.1667 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.20459374
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406276.31772301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86437954
PAW double counting = 61595.50830895 -59973.84683827
entropy T*S EENTRO = -0.00034481
eigenvalues EBANDS = -2536.79556064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96642558 eV
energy without entropy = -417.96608076 energy(sigma->0) = -417.96631064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8576
total energy-change (2. order) :-0.6800609E-03 (-0.6670385E-05)
number of electron 674.0000011 magnetization -0.0057962
augmentation part 200.2273822 magnetization 0.0076325
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.111020 electrons x Angstroem
Tr[quadrupol] -14241.236193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction -3.207460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31405E-02 rms(broyden)= 0.31403E-02
rms(prec ) = 0.35110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6085
24.3514 11.8645 3.0346 3.0346 2.3976 1.7397 1.7397 1.5696 1.5696 1.2173
1.0393 1.0393 0.8330 0.8330 0.6793 0.6793 0.7270 0.6664 0.6664 0.5488
0.5488 0.1061 0.3947 0.3947 0.3603 0.3201 0.3201 0.3150 0.3118 0.2996
0.2077 0.1931 0.2658 0.2588 0.2462 0.2489 0.2544 0.1723 0.1683 0.1667
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.44456238
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406276.80244290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86589717
PAW double counting = 61595.12182867 -59973.46212807
entropy T*S EENTRO = -0.00033776
eigenvalues EBANDS = -2536.55124406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96710564 eV
energy without entropy = -417.96676788 energy(sigma->0) = -417.96699305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8006
total energy-change (2. order) :-0.4208024E-03 (-0.3650254E-05)
number of electron 674.0000011 magnetization 0.0033821
augmentation part 200.2271818 magnetization 0.0109775
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.113516 electrons x Angstroem
Tr[quadrupol] -14241.264574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -2.940900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20761E-02 rms(broyden)= 0.20758E-02
rms(prec ) = 0.22897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5971
24.3343 11.9409 3.1012 3.1012 2.3656 1.8082 1.8082 1.5596 1.5596 1.3233
1.0515 1.0515 0.8579 0.8579 0.6793 0.6793 0.7668 0.7668 0.6987 0.5544
0.5544 0.5248 0.1061 0.4041 0.3200 0.3200 0.3738 0.3585 0.3104 0.3104
0.2899 0.2077 0.1931 0.2658 0.2588 0.2456 0.2492 0.2492 0.1723 0.1683
0.1667 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.71110669
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406277.37499421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86786496
PAW double counting = 61594.49897676 -59972.83908623
entropy T*S EENTRO = -0.00035450
eigenvalues EBANDS = -2536.24779884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96752644 eV
energy without entropy = -417.96717194 energy(sigma->0) = -417.96740827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7290
total energy-change (2. order) :-0.4547397E-03 (-0.1801593E-05)
number of electron 674.0000011 magnetization 0.0162022
augmentation part 200.2272676 magnetization 0.0201980
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.117277 electrons x Angstroem
Tr[quadrupol] -14241.049515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction -7.237239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32740E-02 rms(broyden)= 0.32737E-02
rms(prec ) = 0.45227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5823
24.3149 12.0028 3.0205 3.0205 2.3720 2.3720 1.5626 1.5626 1.5030 1.5030
1.0474 1.0474 0.9108 0.9108 0.8522 0.8522 0.6794 0.6794 0.6378 0.5889
0.5584 0.5584 0.1061 0.4235 0.3848 0.3691 0.3201 0.3201 0.3272 0.3051
0.3051 0.2077 0.1931 0.2827 0.2645 0.2584 0.2506 0.2459 0.2459 0.1723
0.1683 0.1667 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.41474196
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406277.74168517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86783287
PAW double counting = 61594.50150966 -59972.84800416
entropy T*S EENTRO = -0.00037310
eigenvalues EBANDS = -2531.57876216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96798118 eV
energy without entropy = -417.96760808 energy(sigma->0) = -417.96785681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7076
total energy-change (2. order) :-0.2644548E-03 (-0.1392324E-05)
number of electron 674.0000011 magnetization 0.0154719
augmentation part 200.2270471 magnetization 0.0150439
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.121924 electrons x Angstroem
Tr[quadrupol] -14240.963588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000435 eV
added-field ion interaction -9.342916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33313E-02 rms(broyden)= 0.33312E-02
rms(prec ) = 0.48965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
24.3231 12.0568 3.0535 3.0535 2.5980 2.5980 1.5635 1.5635 1.5895 1.5895
1.2529 1.0562 1.0562 0.8380 0.8380 0.8201 0.6793 0.6793 0.6540 0.6540
0.5588 0.5588 0.5628 0.1061 0.3925 0.3925 0.3200 0.3200 0.3600 0.3211
0.3060 0.3060 0.2077 0.1931 0.2743 0.2643 0.2586 0.2497 0.2464 0.2438
0.1723 0.1683 0.1667 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.30903237
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406278.25234533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86973996
PAW double counting = 61593.98433781 -59972.32870185
entropy T*S EENTRO = -0.00036917
eigenvalues EBANDS = -2528.96669837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96824564 eV
energy without entropy = -417.96787646 energy(sigma->0) = -417.96812258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) :-0.3429423E-03 (-0.7054674E-06)
number of electron 674.0000011 magnetization 0.0096631
augmentation part 200.2270559 magnetization 0.0086500
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.123622 electrons x Angstroem
Tr[quadrupol] -14240.914904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction -10.579581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12981E-02 rms(broyden)= 0.12976E-02
rms(prec ) = 0.15053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6161
24.2182 12.0492 3.8268 2.4422 2.1631 2.1631 1.5252 1.5252 1.3588 1.3588
1.1031 0.8368 0.8368 0.7139 0.7139 0.5831 0.5831 0.5112 0.5112 0.5521
0.0722 0.4027 0.3889 0.3584 0.1650 0.1667 0.1683 0.1723 0.1931 0.2078
0.3215 0.3215 0.3066 0.2893 0.2705 0.2639 0.2578 0.2502 0.2436 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.07235483
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406278.56026457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87054030
PAW double counting = 61593.56155284 -59971.90355383
entropy T*S EENTRO = -0.00035867
eigenvalues EBANDS = -2527.42561841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96858858 eV
energy without entropy = -417.96822990 energy(sigma->0) = -417.96846902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6663
total energy-change (2. order) :-0.3002184E-03 (-0.6955552E-06)
number of electron 674.0000011 magnetization 0.0089464
augmentation part 200.2272983 magnetization 0.0088648
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.124082 electrons x Angstroem
Tr[quadrupol] -14240.900656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction -10.989108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99636E-03 rms(broyden)= 0.99593E-03
rms(prec ) = 0.11782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5940
24.2171 12.0379 3.8817 2.5024 2.1990 2.1990 1.5217 1.5217 1.3559 1.3559
1.1384 0.8421 0.8421 0.7198 0.7198 0.5530 0.5530 0.6034 0.5978 0.5978
0.0496 0.4058 0.4058 0.3544 0.3544 0.1724 0.1650 0.1668 0.1683 0.1932
0.2077 0.3204 0.3088 0.2933 0.2933 0.2741 0.2648 0.2580 0.2502 0.2432
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.66282455
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406278.72915949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86969591
PAW double counting = 61593.74215219 -59972.08938713
entropy T*S EENTRO = -0.00036169
eigenvalues EBANDS = -2526.84141207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96888880 eV
energy without entropy = -417.96852711 energy(sigma->0) = -417.96876823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5191
total energy-change (2. order) :-0.1551170E-03 (-0.1862170E-06)
number of electron 674.0000011 magnetization 0.0071831
augmentation part 200.2271657 magnetization 0.0072532
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.124376 electrons x Angstroem
Tr[quadrupol] -14240.903192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction -11.015179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85818E-03 rms(broyden)= 0.85777E-03
rms(prec ) = 0.11010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5814
24.2396 12.0172 3.9490 2.5810 2.1835 2.1835 1.5226 1.5226 1.5795 1.2093
1.2093 0.8989 0.8989 0.7462 0.7462 0.6471 0.6471 0.6142 0.5890 0.5890
0.0565 0.5210 0.3990 0.3926 0.3578 0.1723 0.1650 0.1667 0.1683 0.3301
0.3200 0.1931 0.2077 0.3049 0.2905 0.2811 0.2652 0.2591 0.2558 0.2500
0.2430 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.63675156
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406278.92846676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87027134
PAW double counting = 61593.58921808 -59971.93563622
entropy T*S EENTRO = -0.00036396
eigenvalues EBANDS = -2526.61757689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96904391 eV
energy without entropy = -417.96867995 energy(sigma->0) = -417.96892259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4567
total energy-change (2. order) :-0.1995881E-03 (-0.1107029E-06)
number of electron 674.0000011 magnetization 0.0016231
augmentation part 200.2270818 magnetization 0.0020911
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.124298 electrons x Angstroem
Tr[quadrupol] -14240.922235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction -10.637393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75515E-03 rms(broyden)= 0.75470E-03
rms(prec ) = 0.10396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
24.2598 11.9864 4.0435 2.7785 2.0969 2.0969 2.0564 1.5116 1.5116 1.2408
1.2408 1.0027 1.0027 0.7889 0.7889 0.6647 0.6647 0.5996 0.5996 0.5782
0.5782 0.0567 0.4097 0.4097 0.3648 0.3648 0.1650 0.1667 0.1683 0.1723
0.1931 0.2077 0.3220 0.3197 0.3053 0.2897 0.2780 0.2650 0.2593 0.2564
0.2501 0.2430 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.01453810
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406279.07347957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87063040
PAW double counting = 61593.50079487 -59971.84681363
entropy T*S EENTRO = -0.00035999
eigenvalues EBANDS = -2526.85131262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96924350 eV
energy without entropy = -417.96888351 energy(sigma->0) = -417.96912351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4890
total energy-change (2. order) :-0.3334000E-03 (-0.1311833E-06)
number of electron 674.0000011 magnetization -0.0010007
augmentation part 200.2270271 magnetization 0.0006094
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.124415 electrons x Angstroem
Tr[quadrupol] -14240.938284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction -10.276235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46371E-03 rms(broyden)= 0.46294E-03
rms(prec ) = 0.49119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
24.2624 11.9708 4.3865 3.1293 2.2372 2.0899 2.0899 1.5298 1.5298 1.3090
1.3090 0.9712 0.9712 0.8242 0.8242 0.6957 0.6957 0.6244 0.6244 0.5606
0.5606 0.0492 0.5368 0.4034 0.3951 0.3567 0.3567 0.1650 0.1667 0.1683
0.1723 0.1931 0.2077 0.3200 0.3146 0.3051 0.2885 0.2738 0.2646 0.2580
0.2430 0.2535 0.2501 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.37569514
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406279.19059338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87068419
PAW double counting = 61593.42632699 -59971.77241442
entropy T*S EENTRO = -0.00036283
eigenvalues EBANDS = -2527.09567152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96957690 eV
energy without entropy = -417.96921407 energy(sigma->0) = -417.96945596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4853
total energy-change (2. order) :-0.3997098E-03 (-0.1930660E-06)
number of electron 674.0000011 magnetization 0.0002612
augmentation part 200.2269849 magnetization 0.0020700
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.124420 electrons x Angstroem
Tr[quadrupol] -14240.973576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction -9.534159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37309E-03 rms(broyden)= 0.37217E-03
rms(prec ) = 0.39178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
20.8441 11.7617 4.2723 2.9273 2.1863 2.1863 1.5956 1.5956 1.3378 1.3378
0.9529 0.8276 0.8276 0.7541 0.7083 0.6098 0.6098 0.5516 0.0473 0.4787
0.4316 0.3957 0.3741 0.3571 0.1932 0.1721 0.1683 0.1650 0.1669 0.3259
0.3100 0.3100 0.2982 0.2346 0.2741 0.2635 0.2520 0.2540 0.2450 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.11777125
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406279.35234966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87079466
PAW double counting = 61593.42240924 -59971.76915400
entropy T*S EENTRO = -0.00036119
eigenvalues EBANDS = -2527.67584584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96997661 eV
energy without entropy = -417.96961543 energy(sigma->0) = -417.96985622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3931
total energy-change (2. order) :-0.2686892E-03 (-0.1100624E-06)
number of electron 674.0000011 magnetization 0.0009838
augmentation part 200.2269741 magnetization 0.0021280
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.124230 electrons x Angstroem
Tr[quadrupol] -14241.008611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -8.778284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45766E-03 rms(broyden)= 0.45691E-03
rms(prec ) = 0.59367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
20.9258 11.7633 4.3102 3.2183 2.2144 2.2144 1.5954 1.5954 1.3796 1.3796
1.0234 0.8426 0.8426 0.7525 0.7037 0.7037 0.5977 0.5977 0.0474 0.5155
0.4167 0.4167 0.3927 0.1932 0.1721 0.1649 0.1669 0.1682 0.3672 0.3622
0.3221 0.3096 0.3096 0.2982 0.2339 0.2745 0.2637 0.2520 0.2546 0.2452
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.87364773
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406279.42154711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87067901
PAW double counting = 61593.51816885 -59971.86578125
entropy T*S EENTRO = -0.00036384
eigenvalues EBANDS = -2528.36180762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97024530 eV
energy without entropy = -417.96988146 energy(sigma->0) = -417.97012402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3522
total energy-change (2. order) :-0.1633960E-03 (-0.5704708E-07)
number of electron 674.0000011 magnetization 0.0004551
augmentation part 200.2269333 magnetization 0.0011783
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.124145 electrons x Angstroem
Tr[quadrupol] -14241.044283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -8.031508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37157E-03 rms(broyden)= 0.37066E-03
rms(prec ) = 0.47468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
20.8541 11.7556 4.5543 3.4843 2.2649 2.2649 1.5980 1.5980 1.5149 1.3136
1.1290 0.9571 0.8286 0.8286 0.7874 0.6660 0.6354 0.6354 0.5661 0.0498
0.4452 0.4452 0.3987 0.3690 0.3690 0.1650 0.1669 0.1682 0.1720 0.1931
0.3466 0.3238 0.3074 0.3074 0.2275 0.2906 0.2731 0.2640 0.2440 0.2540
0.2512 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.62042437
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406279.48958661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87078515
PAW double counting = 61593.52346692 -59971.87125382
entropy T*S EENTRO = -0.00036144
eigenvalues EBANDS = -2529.04064220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97040870 eV
energy without entropy = -417.97004726 energy(sigma->0) = -417.97028822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3599
total energy-change (2. order) :-0.1739119E-03 (-0.5507426E-07)
number of electron 674.0000011 magnetization -0.0003339
augmentation part 200.2269184 magnetization 0.0002959
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.124136 electrons x Angstroem
Tr[quadrupol] -14241.060721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -7.660552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23198E-03 rms(broyden)= 0.23051E-03
rms(prec ) = 0.25878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
20.8078 11.7442 5.4996 3.7856 2.3714 2.2848 1.8061 1.5795 1.5795 1.4201
1.3063 0.9542 0.8385 0.8385 0.7798 0.6863 0.6863 0.6169 0.6169 0.0522
0.5136 0.4250 0.4250 0.3926 0.3716 0.1719 0.1650 0.1682 0.1669 0.1933
0.3526 0.2211 0.3287 0.3144 0.3144 0.2975 0.2819 0.2724 0.2639 0.2438
0.2465 0.2536 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.99138006
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406279.53943574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87076436
PAW double counting = 61593.52330621 -59971.87126370
entropy T*S EENTRO = -0.00036511
eigenvalues EBANDS = -2529.36172762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97058261 eV
energy without entropy = -417.97021750 energy(sigma->0) = -417.97046091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3771
total energy-change (2. order) :-0.1610968E-03 (-0.7127726E-07)
number of electron 674.0000011 magnetization -0.0006060
augmentation part 200.2269149 magnetization -0.0000078
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.124017 electrons x Angstroem
Tr[quadrupol] -14241.095912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction -6.913119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24301E-03 rms(broyden)= 0.24161E-03
rms(prec ) = 0.29594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
20.8718 11.7292 6.1885 3.9198 2.4012 2.2552 1.9402 1.5871 1.5871 1.4586
1.2998 0.8474 0.8474 0.8760 0.8760 0.7909 0.6720 0.6265 0.6265 0.0513
0.5478 0.4330 0.4330 0.4073 0.1934 0.1719 0.1650 0.1682 0.1669 0.3819
0.3720 0.3552 0.2210 0.3246 0.3114 0.3114 0.2968 0.2801 0.2718 0.2642
0.2438 0.2465 0.2511 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.73881408
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406279.58098922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87071847
PAW double counting = 61593.50993400 -59971.85794284
entropy T*S EENTRO = -0.00036521
eigenvalues EBANDS = -2530.06767193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97074371 eV
energy without entropy = -417.97037850 energy(sigma->0) = -417.97062197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3301
total energy-change (2. order) :-0.7918587E-04 (-0.4197491E-07)
number of electron 674.0000011 magnetization -0.0015859
augmentation part 200.2269031 magnetization -0.0010599
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.123949 electrons x Angstroem
Tr[quadrupol] -14241.131854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -6.169716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17485E-03 rms(broyden)= 0.17291E-03
rms(prec ) = 0.21253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
12.0765 6.9523 6.9523 3.5213 2.4470 2.1730 1.8469 1.4424 1.4424 1.0196
1.0196 0.8693 0.8693 0.8048 0.7385 0.7010 0.5788 0.5788 0.5842 0.0588
0.4987 0.4047 0.3810 0.1720 0.1649 0.1669 0.1682 0.3564 0.3289 0.3180
0.3180 0.2424 0.2459 0.2459 0.2520 0.2615 0.2680 0.2749 0.2951 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.48221725
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406279.59460057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87070378
PAW double counting = 61593.49223437 -59971.84011205
entropy T*S EENTRO = -0.00036526
eigenvalues EBANDS = -2530.79765933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97082289 eV
energy without entropy = -417.97045763 energy(sigma->0) = -417.97070114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.5272182E-04 (-0.4783656E-07)
number of electron 674.0000011 magnetization -0.0013247
augmentation part 200.2269100 magnetization -0.0006768
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.123900 electrons x Angstroem
Tr[quadrupol] -14241.167837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -5.427956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10666E-03 rms(broyden)= 0.10344E-03
rms(prec ) = 0.10837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
12.1382 7.3181 7.3181 3.5528 2.4950 2.1452 1.8624 1.5006 1.5006 1.0990
1.0990 0.8828 0.8828 0.7908 0.7908 0.7169 0.6321 0.5762 0.5762 0.0637
0.4885 0.4206 0.4056 0.3782 0.1720 0.1682 0.1669 0.1649 0.3577 0.3298
0.3176 0.3176 0.2987 0.2424 0.2455 0.2455 0.2521 0.2745 0.2708 0.2645
0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.22397808
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406279.58426225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87060813
PAW double counting = 61593.47496950 -59971.82269014
entropy T*S EENTRO = -0.00036492
eigenvalues EBANDS = -2531.54987294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97087561 eV
energy without entropy = -417.97051070 energy(sigma->0) = -417.97075397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.1974904E-04 (-0.1994725E-07)
number of electron 674.0000011 magnetization -0.0004058
augmentation part 200.2269075 magnetization 0.0000875
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.123894 electrons x Angstroem
Tr[quadrupol] -14241.204677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -4.688351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75916E-04 rms(broyden)= 0.71331E-04
rms(prec ) = 0.74497E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
12.1723 7.9549 7.2118 3.5467 2.5507 2.1009 2.0065 1.7025 1.4439 1.1079
1.1079 0.9258 0.9258 0.8300 0.8300 0.7217 0.6328 0.6328 0.5702 0.5702
0.0639 0.4701 0.4048 0.3791 0.1720 0.1649 0.1682 0.1669 0.3586 0.3335
0.3157 0.3157 0.3157 0.2984 0.2772 0.2426 0.2456 0.2456 0.2505 0.2698
0.2615 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.96358269
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406279.58334658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87059805
PAW double counting = 61593.47107204 -59971.81871482
entropy T*S EENTRO = -0.00036519
eigenvalues EBANDS = -2532.29048048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97089536 eV
energy without entropy = -417.97053018 energy(sigma->0) = -417.97077363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.1091715E-04 (-0.1952498E-07)
number of electron 674.0000011 magnetization -0.0003677
augmentation part 200.2268953 magnetization -0.0001563
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.123916 electrons x Angstroem
Tr[quadrupol] -14241.241780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -3.949755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52354E-04 rms(broyden)= 0.45452E-04
rms(prec ) = 0.51243E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
12.2375 8.8845 6.8714 3.5528 2.6374 2.1584 2.1066 1.7923 1.4139 1.1346
1.1346 1.0391 0.9251 0.9251 0.7517 0.7517 0.7061 0.6362 0.5838 0.5838
0.0634 0.4750 0.4750 0.4043 0.3777 0.1719 0.1682 0.1669 0.1649 0.3498
0.3242 0.3242 0.3166 0.2986 0.2864 0.2321 0.2729 0.2637 0.2610 0.2445
0.2493 0.2493 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70217922
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406279.58453515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87061416
PAW double counting = 61593.47719801 -59971.82479834
entropy T*S EENTRO = -0.00036530
eigenvalues EBANDS = -2533.02795782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97090628 eV
energy without entropy = -417.97054098 energy(sigma->0) = -417.97078451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2795
total energy-change (2. order) :-0.9765346E-05 (-0.2189364E-07)
number of electron 674.0000011 magnetization -0.0003677
augmentation part 200.2268953 magnetization -0.0001563
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.123917 electrons x Angstroem
Tr[quadrupol] -14241.260102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -3.580068 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07186566
Ewald energy TEWEN = 356366.46612562
-Hartree energ DENC = -406279.57288341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87056088
PAW double counting = 61593.48422164 -59971.83183322
entropy T*S EENTRO = -0.00036501
eigenvalues EBANDS = -2533.40924151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97091604 eV
energy without entropy = -417.97055103 energy(sigma->0) = -417.97079437
--------------------------------------------------------------------------------------------------------
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 -73.8346 2 -73.8374 3 -73.8470 4 -73.8530 5 -73.8200
6 -73.8191 7 -73.8270 8 -73.8243 9 -73.8604 10 -73.8330
11 -73.8516 12 -73.8312 13 -73.8449 14 -73.8499 15 -73.8518
16 -73.8322 17 -74.3634 18 -74.3648 19 -74.3469 20 -74.3354
21 -74.3675 22 -74.3621 23 -74.3463 24 -74.3626 25 -74.3329
26 -74.3587 27 -74.3565 28 -74.3639 29 -74.3708 30 -74.3719
31 -74.3666 32 -74.3332 33 -74.3625 34 -74.3519 35 -74.3621
36 -74.3632 37 -74.3633 38 -74.3527 39 -74.3569 40 -74.3661
41 -74.3356 42 -74.3495 43 -74.3461 44 -74.3347 45 -74.3274
46 -74.3531 47 -74.3754 48 -74.3542 49 -73.8417 50 -73.8598
51 -73.8632 52 -73.8712 53 -74.2067 54 -73.8187 55 -73.8513
56 -73.8664 57 -73.8725 58 -73.8483 59 -73.8526 60 -73.8405
61 -73.8690 62 -73.8384 63 -73.8165 64 -73.8654 65 -40.0918
66 -39.7213 67 -39.5053 68 -40.6062 69 -76.8470 70 -77.1439
71 -76.9331 72 -75.9872 73 -95.0946
E-fermi : -0.1946 XC(G=0): -5.1123 alpha+bet : -5.3891
Fermi energy: -0.1946211272
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5123 1.00000
2 -21.4906 1.00000
3 -21.0144 1.00000
4 -20.6083 1.00000
5 -12.6228 1.00000
6 -9.7822 1.00000
7 -9.7150 1.00000
8 -9.3565 1.00000
9 -8.4390 1.00000
10 -7.9649 1.00000
11 -7.9437 1.00000
12 -7.9416 1.00000
13 -7.9378 1.00000
14 -7.9357 1.00000
15 -7.9333 1.00000
16 -7.7167 1.00000
17 -7.3094 1.00000
18 -7.2605 1.00000
19 -7.1514 1.00000
20 -7.0113 1.00000
21 -7.0089 1.00000
22 -7.0036 1.00000
23 -6.9410 1.00000
24 -6.8696 1.00000
25 -6.8671 1.00000
26 -6.8655 1.00000
27 -6.8574 1.00000
28 -6.8552 1.00000
29 -6.8514 1.00000
30 -6.8486 1.00000
31 -6.8400 1.00000
32 -6.6259 1.00000
33 -6.4047 1.00000
34 -6.4023 1.00000
35 -6.3863 1.00000
36 -6.1172 1.00000
37 -6.1146 1.00000
38 -6.1099 1.00000
39 -6.1066 1.00000
40 -6.1036 1.00000
41 -6.1016 1.00000
42 -6.1005 1.00000
43 -6.0981 1.00000
44 -6.0954 1.00000
45 -6.0907 1.00000
46 -6.0877 1.00000
47 -6.0850 1.00000
48 -6.0844 1.00000
49 -6.0794 1.00000
50 -6.0760 1.00000
51 -6.0114 1.00000
52 -6.0076 1.00000
53 -6.0032 1.00000
54 -5.9424 1.00000
55 -5.9374 1.00000
56 -5.9300 1.00000
57 -5.9293 1.00000
58 -5.9256 1.00000
59 -5.9146 1.00000
60 -5.7650 1.00000
61 -5.7601 1.00000
62 -5.7542 1.00000
63 -5.7462 1.00000
64 -5.7370 1.00000
65 -5.7243 1.00000
66 -5.6239 1.00000
67 -5.6183 1.00000
68 -5.6150 1.00000
69 -5.6134 1.00000
70 -5.6067 1.00000
71 -5.6041 1.00000
72 -5.4869 1.00000
73 -5.2839 1.00000
74 -5.2713 1.00000
75 -5.2679 1.00000
76 -5.2670 1.00000
77 -5.2627 1.00000
78 -5.2565 1.00000
79 -5.2029 1.00000
80 -5.1782 1.00000
81 -5.1733 1.00000
82 -5.1255 1.00000
83 -5.1138 1.00000
84 -5.1128 1.00000
85 -5.1047 1.00000
86 -5.0985 1.00000
87 -5.0970 1.00000
88 -5.0703 1.00000
89 -5.0692 1.00000
90 -5.0654 1.00000
91 -5.0646 1.00000
92 -5.0587 1.00000
93 -5.0543 1.00000
94 -5.0448 1.00000
95 -4.7286 1.00000
96 -4.6740 1.00000
97 -4.6620 1.00000
98 -4.6616 1.00000
99 -4.6490 1.00000
100 -4.6428 1.00000
101 -4.6232 1.00000
102 -4.6083 1.00000
103 -4.6066 1.00000
104 -4.6040 1.00000
105 -4.6010 1.00000
106 -4.5974 1.00000
107 -4.5944 1.00000
108 -4.5916 1.00000
109 -4.5888 1.00000
110 -4.5867 1.00000
111 -4.5813 1.00000
112 -4.5756 1.00000
113 -4.5115 1.00000
114 -4.4672 1.00000
115 -4.4637 1.00000
116 -4.4617 1.00000
117 -4.4576 1.00000
118 -4.4531 1.00000
119 -4.3475 1.00000
120 -4.1940 1.00000
121 -4.1885 1.00000
122 -4.1860 1.00000
123 -4.1784 1.00000
124 -4.1750 1.00000
125 -4.1685 1.00000
126 -4.1649 1.00000
127 -4.1600 1.00000
128 -4.1451 1.00000
129 -4.1078 1.00000
130 -4.0966 1.00000
131 -4.0775 1.00000
132 -4.0518 1.00000
133 -4.0302 1.00000
134 -4.0194 1.00000
135 -4.0178 1.00000
136 -4.0089 1.00000
137 -4.0077 1.00000
138 -3.9937 1.00000
139 -3.9055 1.00000
140 -3.8872 1.00000
141 -3.8799 1.00000
142 -3.8773 1.00000
143 -3.8758 1.00000
144 -3.8675 1.00000
145 -3.8481 1.00000
146 -3.8468 1.00000
147 -3.8382 1.00000
148 -3.8332 1.00000
149 -3.7364 1.00000
150 -3.7334 1.00000
151 -3.7030 1.00000
152 -3.6526 1.00000
153 -3.6477 1.00000
154 -3.6449 1.00000
155 -3.6424 1.00000
156 -3.6295 1.00000
157 -3.6099 1.00000
158 -3.5425 1.00000
159 -3.5280 1.00000
160 -3.5244 1.00000
161 -3.4062 1.00000
162 -3.3958 1.00000
163 -3.3914 1.00000
164 -3.3884 1.00000
165 -3.3826 1.00000
166 -3.3776 1.00000
167 -3.3110 1.00000
168 -3.2929 1.00000
169 -3.2907 1.00000
170 -3.2891 1.00000
171 -3.2783 1.00000
172 -3.2766 1.00000
173 -3.2704 1.00000
174 -3.2651 1.00000
175 -3.2232 1.00000
176 -3.2188 1.00000
177 -3.2185 1.00000
178 -3.2050 1.00000
179 -3.1975 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) -37.79640
E6 (eV) : -19.9949
E8 (eV) : -17.8015
% 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 391805.52078391629.17108************ -253.89642 -159.40436 118.72073
Hartree402123.39180401956.81856************ -210.78173 -138.18979 84.72217
E(xc) -2991.20856 -2991.13813 -3009.42758 -0.14176 -0.13454 0.11174
Local ************************812713.82582 461.99889 302.79316 -197.38002
n-local 304.53116 300.38301 241.91579 0.73110 1.88395 2.38222
augment 3337.40518 3339.14659 3448.97516 -0.37161 -1.46080 -0.95856
Kinetic 9876.71860 9863.39801 10141.92943 2.45623 -4.54859 -6.67515
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.77027 -39.71627 -26.90713 0.02810 0.01966 -0.00978
-------------------------------------------------------------------------------------
Total -68.30479 -68.38435 -5.23626 0.02280 0.95869 0.91335
in kB -35.38578 -35.42699 -2.71268 0.01181 0.49665 0.47317
external pressure = -24.51 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)
-----------------------------------------------------------------------------------
10.96359 6.34893 0.04145 0.001821 0.002789 0.000977
9.57968 8.75168 0.03996 0.003141 0.000259 0.007217
8.19386 6.35157 0.06036 0.003587 -0.001229 0.006348
6.80796 8.74973 0.06129 0.002364 0.004351 0.003329
12.34810 3.94860 0.03586 0.000811 0.000163 -0.005763
10.96545 1.54906 0.04274 -0.001009 0.003029 0.000104
9.58054 3.94983 0.04708 0.001837 -0.000817 0.000982
2.64931 1.54930 0.03081 -0.000497 0.002079 0.001164
15.12434 8.75055 0.06246 -0.002319 0.001815 0.001685
13.73637 6.35187 0.04708 -0.000296 -0.001778 0.002901
12.34960 8.75092 0.04782 0.000261 0.000248 0.001141
5.42363 6.35164 0.06123 -0.000982 0.000551 0.002780
8.19478 1.54921 0.04546 0.001527 0.001141 0.004974
6.81053 3.95033 0.05679 -0.000470 0.000851 -0.003357
5.42197 1.54805 0.04627 0.001406 0.003511 -0.006449
4.03636 3.94887 0.04260 -0.001774 0.002805 -0.008107
12.34884 7.14509 2.33857 -0.001805 -0.004482 0.006618
10.96023 4.74183 2.34175 0.002708 -0.004174 -0.003738
9.57732 7.14984 2.34352 -0.001849 -0.004493 0.008164
13.73411 4.74433 2.32821 0.001669 -0.006321 0.005479
10.96315 9.54488 2.34376 0.000622 0.001378 -0.001392
4.03347 2.34268 2.33152 -0.001271 0.000872 -0.001774
8.19477 9.54538 2.33812 -0.004546 -0.000380 0.004689
12.34476 2.33696 2.33124 0.003446 0.002634 0.002534
8.18848 4.74854 2.35656 -0.008481 -0.005582 0.006551
6.80145 7.14171 2.37311 -0.002507 -0.008450 0.002462
5.41966 4.74450 2.35045 -0.005920 -0.005186 0.008846
15.12443 7.14190 2.36151 -0.002715 -0.009542 0.002609
9.57907 2.33979 2.34296 -0.006307 -0.000119 0.007520
13.73363 9.54290 2.34701 -0.002438 -0.004012 0.005678
6.80704 2.34263 2.34334 -0.007874 -0.001742 0.002691
16.50813 9.53185 2.36066 -0.004473 -0.001851 0.002808
5.42171 3.12799 4.59462 -0.005793 -0.000948 0.005419
4.02705 5.52919 4.60142 0.006769 0.001014 0.019240
2.62793 3.12927 4.57527 0.014922 0.000363 0.006637
12.33791 5.53001 4.58737 0.004888 -0.006155 -0.001990
6.81087 0.73976 4.60307 -0.006465 -0.012518 -0.000052
10.96085 7.93506 4.60010 -0.007382 -0.009684 0.001201
4.02914 0.73710 4.59645 -0.007968 -0.012652 -0.007537
13.73120 7.94143 4.60405 -0.003556 -0.012416 0.001640
9.57241 5.53297 4.60850 -0.008495 -0.011900 -0.004169
8.19997 3.13715 4.60557 -0.019812 -0.004653 0.001815
6.79481 5.53325 4.63493 -0.010215 0.006448 0.029328
10.95431 3.13226 4.60934 -0.001785 -0.007737 -0.007598
8.19083 7.93901 4.61094 -0.006911 -0.013518 0.007213
1.25361 0.72915 4.60126 -0.007650 -0.004633 -0.004541
5.41711 7.91448 4.65779 -0.000824 -0.015856 0.008227
9.58059 0.73374 4.60520 -0.007262 -0.009926 0.000426
6.81093 3.89108 6.90264 -0.013899 0.013842 -0.003750
5.41422 1.51226 6.90118 -0.006935 -0.000486 -0.024419
4.00500 3.88517 6.84991 0.014644 0.013281 0.017428
8.19092 1.52233 6.91720 -0.018405 -0.011714 -0.006606
5.40727 6.30020 6.95096 -0.017082 0.005026 0.058302
15.10448 8.73984 6.91098 -0.001828 -0.012536 -0.016714
13.69731 6.32646 6.86679 0.010186 -0.015396 0.007228
12.33865 8.73075 6.90243 -0.005129 -0.015247 -0.012238
2.63502 1.51608 6.89751 0.003731 0.002631 -0.018236
12.33242 3.92267 6.90107 0.004105 -0.012306 -0.026653
10.95696 1.52724 6.91343 -0.007049 -0.015042 -0.010902
9.57301 3.92371 6.93970 -0.009314 -0.015061 -0.029592
9.57047 8.72416 6.90411 -0.008868 -0.012517 -0.012047
8.20096 6.32235 6.91650 -0.010458 -0.024760 0.033313
6.80876 8.73358 6.91908 -0.004486 -0.013693 -0.014868
10.95050 6.32660 6.90699 0.003979 -0.016407 -0.020102
8.75628 3.17623 9.23428 -0.013348 -0.034416 0.041250
8.32059 5.66456 9.05276 -0.013197 0.045556 0.339452
5.60353 5.16986 9.48060 0.001490 0.095694 -0.015933
5.37744 6.73563 9.60616 -0.083045 -0.154510 -0.167276
8.33645 5.73157 10.07915 0.011394 -0.057434 -0.144904
5.06810 5.94823 9.10648 0.159098 0.365731 0.329815
8.82682 3.26047 10.23398 -0.100169 0.029697 -0.103098
6.46638 4.10322 10.32706 -0.066296 -0.111625 -0.176057
7.83155 4.38728 10.82936 0.270754 0.098150 -0.148320
-----------------------------------------------------------------------------------
total drift: 0.000075 -0.000440 -0.001521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7673128733 eV
energy without entropy= -455.7669478620 energy(sigma->0) = -455.76719120
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.374 0.213 7.203 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.374 0.213 7.205 7.792
6 0.375 0.212 7.205 7.792
7 0.375 0.213 7.204 7.792
8 0.373 0.213 7.204 7.790
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.376 0.213 7.202 7.792
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.374 0.213 7.204 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.272 7.196 7.833
19 0.365 0.272 7.198 7.835
20 0.364 0.272 7.200 7.837
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.197 7.835
23 0.365 0.272 7.198 7.836
24 0.365 0.272 7.196 7.833
25 0.364 0.271 7.200 7.836
26 0.365 0.272 7.196 7.834
27 0.365 0.273 7.197 7.835
28 0.365 0.273 7.197 7.835
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.197 7.835
32 0.365 0.272 7.201 7.837
33 0.366 0.273 7.198 7.837
34 0.366 0.274 7.198 7.838
35 0.366 0.273 7.198 7.837
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.271 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.271 7.200 7.836
42 0.365 0.272 7.198 7.835
43 0.365 0.273 7.197 7.835
44 0.365 0.272 7.200 7.837
45 0.365 0.271 7.202 7.837
46 0.365 0.272 7.198 7.835
47 0.366 0.273 7.192 7.831
48 0.365 0.272 7.198 7.836
49 0.373 0.215 7.215 7.803
50 0.376 0.215 7.202 7.793
51 0.376 0.214 7.213 7.803
52 0.377 0.218 7.202 7.797
53 0.356 0.242 7.164 7.761
54 0.374 0.212 7.210 7.796
55 0.374 0.212 7.211 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.376 0.214 7.203 7.792
59 0.375 0.215 7.202 7.792
60 0.378 0.219 7.209 7.805
61 0.376 0.216 7.200 7.792
62 0.381 0.222 7.216 7.819
63 0.374 0.212 7.209 7.795
64 0.375 0.216 7.201 7.793
65 1.120 0.617 0.326 2.064
66 1.103 0.618 0.308 2.029
67 1.114 0.708 0.331 2.153
68 1.163 0.609 0.344 2.116
69 0.151 0.632 0.000 0.783
70 0.147 0.640 0.000 0.786
71 0.151 0.633 0.000 0.784
72 0.152 0.630 0.000 0.782
73 0.518 0.672 0.100 1.290
--------------------------------------------------
tot 29.29 21.37 462.24 512.90
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): 5361.448
User time (sec): 4336.520
System time (sec): 1024.928
Elapsed time (sec): 5371.839
Maximum memory used (kb): 216520.
Average memory used (kb): N/A
Minor page faults: 223062
Major page faults: 0
Voluntary context switches: 3043