./iterations/neb0_image05_iter56_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 22:40:44
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.001- 7 2.77 3 2.77 5 2.77 2 2.77 10 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.408 0.912 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80
19 2.81
3 0.408 0.662 0.002- 4 2.77 1 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 12 2.77 3 2.77 9 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80
26 2.82
5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.78 10 2.78 20 2.79 24 2.81
18 2.81
6 0.908 0.161 0.001- 5 2.77 13 2.77 8 2.77 9 2.77 7 2.77 4 2.77 24 2.79 29 2.80
32 2.83
7 0.658 0.411 0.002- 5 2.77 1 2.77 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.80
25 2.81
8 0.158 0.161 0.001- 6 2.77 2 2.77 16 2.77 4 2.77 5 2.77 15 2.77 22 2.80 24 2.80
23 2.81
9 0.909 0.911 0.002- 12 2.77 4 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 0.659 0.161 0.002- 6 2.77 14 2.77 9 2.77 7 2.77 11 2.77 15 2.77 29 2.80 31 2.80
30 2.81
14 0.409 0.411 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 11 2.77 2 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.001- 8 2.77 15 2.77 14 2.77 10 2.77 12 2.77 5 2.78 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.080- 36 2.77 38 2.77 30 2.77 40 2.77 21 2.77 19 2.77 20 2.77 28 2.78
18 2.78 10 2.79 11 2.80 1 2.80
18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 41 2.77 20 2.77 24 2.77 17 2.78 19 2.78
44 2.78 7 2.79 5 2.81 1 2.81
19 0.492 0.745 0.081- 38 2.76 23 2.77 21 2.77 17 2.77 45 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.992 0.494 0.080- 35 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 34 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.79
21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 30 2.77 37 2.77 22 2.77 17 2.77 31 2.77
38 2.77 11 2.80 2 2.80 15 2.80
22 0.242 0.244 0.080- 35 2.76 23 2.77 33 2.77 21 2.77 20 2.77 27 2.77 31 2.77 24 2.78
39 2.78 15 2.79 16 2.80 8 2.80
23 0.242 0.994 0.080- 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 32 2.77 46 2.77 26 2.78
4 2.78 45 2.78 2 2.80 8 2.81
24 0.992 0.243 0.080- 35 2.75 29 2.77 23 2.77 32 2.77 18 2.77 22 2.78 20 2.78 46 2.78
44 2.79 6 2.79 8 2.80 5 2.81
25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 18 2.77 19 2.77 31 2.77 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.242 0.744 0.082- 45 2.75 32 2.76 28 2.76 25 2.77 27 2.77 43 2.78 19 2.78 23 2.78
47 2.78 12 2.80 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 2.78 32 2.78
25 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 40 2.77 48 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.81
31 0.492 0.244 0.081- 33 2.76 37 2.77 30 2.77 21 2.77 29 2.77 42 2.77 27 2.77 22 2.77
25 2.77 14 2.80 15 2.80 13 2.80
32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 24 2.77 30 2.77 29 2.78
9 2.79 4 2.80 47 2.81 6 2.83
33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 39 2.77 51 2.77 22 2.77 43 2.77 34 2.78
42 2.78 35 2.79 49 2.80 50 2.82
34 0.075 0.576 0.158- 28 2.76 27 2.76 47 2.76 43 2.77 20 2.77 36 2.78 33 2.78 35 2.78
40 2.78 51 2.78 55 2.79 53 2.83
35 0.074 0.326 0.157- 24 2.75 44 2.76 22 2.76 51 2.76 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.825 0.576 0.158- 18 2.75 41 2.77 35 2.77 44 2.77 17 2.77 20 2.77 55 2.77 38 2.77
34 2.78 40 2.79 58 2.82 64 2.82
37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 48 2.77 21 2.77 42 2.77 31 2.77 38 2.78
39 2.78 50 2.80 52 2.81 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 38 2.78 46 2.78 22 2.78
37 2.78 50 2.80 57 2.80 61 2.82
40 0.825 0.827 0.158- 28 2.76 37 2.77 30 2.77 48 2.77 38 2.77 17 2.77 47 2.77 55 2.78
34 2.78 36 2.79 56 2.80 54 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 45 2.77 38 2.77 43 2.78
19 2.78 64 2.79 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.75 41 2.76 25 2.77 29 2.77 37 2.77 48 2.77 31 2.77 43 2.78
33 2.78 49 2.79 60 2.82 52 2.82
43 0.325 0.576 0.160- 47 2.75 34 2.77 33 2.77 26 2.78 41 2.78 42 2.78 27 2.78 45 2.78
25 2.78 62 2.79 49 2.80 53 2.81
44 0.825 0.326 0.159- 42 2.75 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78
24 2.79 58 2.79 59 2.81 60 2.82
45 0.325 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 19 2.77 47 2.77 41 2.77 43 2.78
23 2.78 61 2.79 63 2.81 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.77 39 2.78 24 2.78
47 2.78 57 2.79 59 2.81 63 2.82
47 0.077 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 2.78
47 2.79 59 2.80 54 2.80 52 2.81
49 0.412 0.405 0.238- 52 2.74 50 2.76 60 2.76 42 2.79 53 2.79 43 2.80 33 2.80 62 2.80
51 2.81
50 0.410 0.157 0.238- 56 2.75 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.159 0.405 0.236- 57 2.74 58 2.76 50 2.76 35 2.76 33 2.77 34 2.78 53 2.79 49 2.81
55 2.81
52 0.660 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.78 37 2.81 48 2.81
42 2.82
53 0.160 0.656 0.239- 68 2.70 67 2.78 49 2.79 62 2.79 51 2.79 55 2.80 47 2.80 43 2.81
54 2.81 63 2.81 34 2.83
54 0.907 0.910 0.238- 52 2.75 56 2.77 59 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80
51 2.81
56 0.658 0.909 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.83
58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.909 0.159 0.238- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.659 0.409 0.239- 65 2.55 58 2.76 49 2.76 62 2.76 59 2.77 64 2.77 52 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 50 2.76 62 2.77 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 2.77 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 2.82
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81
36 2.82
65 0.624 0.331 0.318- 71 1.00 60 2.55
66 0.455 0.590 0.312- 69 1.03 62 2.24
67 0.236 0.539 0.326- 70 1.02 68 1.59 53 2.78
68 0.134 0.702 0.331- 70 0.98 67 1.59 53 2.70
69 0.453 0.597 0.347- 66 1.03
70 0.147 0.619 0.314- 68 0.98 67 1.02
71 0.626 0.340 0.352- 65 1.00
72 0.369 0.427 0.356-
73 0.478 0.457 0.373-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658285530 0.661278950 0.001397800
0.408345790 0.911521500 0.001347900
0.408329790 0.661559630 0.002071890
0.158451210 0.911319860 0.002104070
0.908157540 0.411282800 0.001193410
0.908414140 0.161360300 0.001445280
0.658477640 0.411410630 0.001599060
0.158314440 0.161386780 0.001020600
0.908508610 0.911403540 0.002145300
0.908232750 0.661585180 0.001594180
0.658217240 0.911443540 0.001619910
0.158461310 0.661570610 0.002106320
0.658505640 0.161379540 0.001542890
0.408611270 0.411464470 0.001933510
0.408463940 0.161263150 0.001559180
0.158455290 0.411318560 0.001423770
0.741777110 0.744169290 0.080478610
0.741689970 0.493857280 0.080586320
0.491557120 0.744672710 0.080657980
0.991737360 0.494116010 0.080106500
0.491825540 0.994122490 0.080655850
0.241836800 0.244002570 0.080216620
0.242105540 0.994167290 0.080468120
0.991792020 0.243391980 0.080218090
0.491331380 0.494560320 0.081110660
0.241607630 0.743806690 0.081691000
0.241804590 0.494119710 0.080887430
0.992288940 0.743824630 0.081285370
0.742195110 0.243682380 0.080638610
0.741816550 0.993894300 0.080782760
0.492016890 0.243991700 0.080644580
0.992647580 0.992732480 0.081259460
0.326169890 0.325736060 0.158124060
0.075344280 0.575844110 0.158376800
0.074096120 0.325884920 0.157455600
0.824895200 0.575937890 0.157882380
0.575840500 0.077031670 0.158437450
0.575443680 0.826437220 0.158332780
0.325063080 0.076757910 0.158197840
0.824999390 0.827084570 0.158473980
0.575303360 0.576249170 0.158622570
0.576289970 0.326705790 0.158524100
0.324738750 0.576271580 0.159548570
0.824974160 0.326190290 0.158648270
0.325395120 0.826838360 0.158720330
0.075130810 0.075917190 0.158378190
0.076511390 0.824248830 0.160343640
0.825980370 0.076381220 0.158525960
0.411698510 0.405235770 0.237558150
0.409617060 0.157472880 0.237513080
0.158952900 0.404647460 0.235732020
0.659565670 0.158510410 0.238089190
0.159682360 0.656170180 0.239292020
0.907309450 0.910190040 0.237882400
0.906079340 0.658851190 0.236327850
0.658296350 0.909269840 0.237571670
0.158738300 0.157877460 0.237387400
0.908100520 0.408522640 0.237503570
0.908786440 0.159025070 0.237964860
0.659144870 0.408632670 0.238851060
0.408945370 0.908599920 0.237632310
0.410493040 0.658434200 0.238054450
0.159358210 0.909556010 0.238166190
0.658273910 0.658901260 0.237724510
0.624160240 0.330526410 0.317910380
0.455207010 0.589977770 0.311561560
0.236014760 0.538524290 0.326462070
0.133672190 0.701622030 0.330893040
0.453184260 0.597267610 0.346963320
0.147246210 0.619458990 0.313553440
0.625957750 0.339566770 0.352232950
0.369287970 0.427147640 0.355621280
0.477953160 0.457153280 0.372947030
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)
0.65828553 0.66127895 0.00139780
0.40834579 0.91152150 0.00134790
0.40832979 0.66155963 0.00207189
0.15845121 0.91131986 0.00210407
0.90815754 0.41128280 0.00119341
0.90841414 0.16136030 0.00144528
0.65847764 0.41141063 0.00159906
0.15831444 0.16138678 0.00102060
0.90850861 0.91140354 0.00214530
0.90823275 0.66158518 0.00159418
0.65821724 0.91144354 0.00161991
0.15846131 0.66157061 0.00210632
0.65850564 0.16137954 0.00154289
0.40861127 0.41146447 0.00193351
0.40846394 0.16126315 0.00155918
0.15845529 0.41131856 0.00142377
0.74177711 0.74416929 0.08047861
0.74168997 0.49385728 0.08058632
0.49155712 0.74467271 0.08065798
0.99173736 0.49411601 0.08010650
0.49182554 0.99412249 0.08065585
0.24183680 0.24400257 0.08021662
0.24210554 0.99416729 0.08046812
0.99179202 0.24339198 0.08021809
0.49133138 0.49456032 0.08111066
0.24160763 0.74380669 0.08169100
0.24180459 0.49411971 0.08088743
0.99228894 0.74382463 0.08128537
0.74219511 0.24368238 0.08063861
0.74181655 0.99389430 0.08078276
0.49201689 0.24399170 0.08064458
0.99264758 0.99273248 0.08125946
0.32616989 0.32573606 0.15812406
0.07534428 0.57584411 0.15837680
0.07409612 0.32588492 0.15745560
0.82489520 0.57593789 0.15788238
0.57584050 0.07703167 0.15843745
0.57544368 0.82643722 0.15833278
0.32506308 0.07675791 0.15819784
0.82499939 0.82708457 0.15847398
0.57530336 0.57624917 0.15862257
0.57628997 0.32670579 0.15852410
0.32473875 0.57627158 0.15954857
0.82497416 0.32619029 0.15864827
0.32539512 0.82683836 0.15872033
0.07513081 0.07591719 0.15837819
0.07651139 0.82424883 0.16034364
0.82598037 0.07638122 0.15852596
0.41169851 0.40523577 0.23755815
0.40961706 0.15747288 0.23751308
0.15895290 0.40464746 0.23573202
0.65956567 0.15851041 0.23808919
0.15968236 0.65617018 0.23929202
0.90730945 0.91019004 0.23788240
0.90607934 0.65885119 0.23632785
0.65829635 0.90926984 0.23757167
0.15873830 0.15787746 0.23738740
0.90810052 0.40852264 0.23750357
0.90878644 0.15902507 0.23796486
0.65914487 0.40863267 0.23885106
0.40894537 0.90859992 0.23763231
0.41049304 0.65843420 0.23805445
0.15935821 0.90955601 0.23816619
0.65827391 0.65890126 0.23772451
0.62416024 0.33052641 0.31791038
0.45520701 0.58997777 0.31156156
0.23601476 0.53852429 0.32646207
0.13367219 0.70162203 0.33089304
0.45318426 0.59726761 0.34696332
0.14724621 0.61945899 0.31355344
0.62595775 0.33956677 0.35223295
0.36928797 0.42714764 0.35562128
0.47795316 0.45715328 0.37294703
position of ions in cartesian coordinates (Angst):
10.96411065 6.34929361 0.04060946
9.58026088 8.75200645 0.03915975
8.19443270 6.35198857 0.06019340
6.80858729 8.75007040 0.06112831
12.34857542 3.94894659 0.03467144
10.96598777 1.54930672 0.04198887
9.58110836 3.95017395 0.04645655
2.64985543 1.54956097 0.02965089
15.12486132 8.75087385 0.06232614
13.73694765 6.35223389 0.04631478
12.35012808 8.75125792 0.04706229
5.42422713 6.35209400 0.06119368
8.19538429 1.54949145 0.04482468
6.81116377 3.95069090 0.05617313
5.42255217 1.54837393 0.04529794
4.03690100 3.94928994 0.04136395
12.34927166 7.14516819 2.33809784
10.96071377 4.74178843 2.34122707
9.57789874 7.15000180 2.34330897
13.73439803 4.74427263 2.32728714
10.96368673 9.54510283 2.34324709
4.03383573 2.34279945 2.33048640
8.19531482 9.54553298 2.33779308
12.34512826 2.33693685 2.33052910
8.18891080 4.74853869 2.35646041
6.80193341 7.14168667 2.37332069
5.41999014 4.74430816 2.34997504
15.12476025 7.14185893 2.36153616
9.57948250 2.33972513 2.34274622
13.73404669 9.54291185 2.34693413
6.80749671 2.34269508 2.34291967
16.50854433 9.53175660 2.36078341
5.42191353 3.12756649 4.59388554
4.02749662 5.52898792 4.60122825
2.62802246 3.12899577 4.57446516
12.33821135 5.52988836 4.58686415
6.81130620 0.73962235 4.60299027
10.96119787 7.93506668 4.59994936
4.02944486 0.73699383 4.59602903
13.73158521 7.94128223 4.60405156
9.57273755 5.53287712 4.60836846
8.20034509 3.13687739 4.60550767
6.79487742 5.53309229 4.63527099
10.95462378 3.13192780 4.60911510
8.19115860 7.93891824 4.61120862
1.25381070 0.72892163 4.60126863
5.41745505 7.91405477 4.65836969
9.58097578 0.73337703 4.60556170
6.81086321 3.89088581 6.90163755
5.41432553 1.51198152 6.90032816
4.00543705 3.88523713 6.84858407
8.19123186 1.52194340 6.91706554
5.40782778 6.30024157 6.95201066
15.10483938 8.73922239 6.91105779
13.69791728 6.32598339 6.86589437
12.33895537 8.73038706 6.90203034
2.63510099 1.51586611 6.89667685
12.33264243 3.92244481 6.90005187
10.95717020 1.52688493 6.91345346
9.57310639 3.92350127 6.93919971
9.57071273 8.72395480 6.90379208
8.20109078 6.32197964 6.91605626
6.80886529 8.73313473 6.91930258
10.95080122 6.32646414 6.90647071
8.75225732 3.17356121 9.23606374
8.31734531 5.66469277 9.05161520
5.60195339 5.17066033 9.48451097
5.37141567 6.73664914 9.61324135
8.33533014 5.73468643 10.08012176
5.06644285 5.94775776 9.10948412
8.82230090 3.26036255 10.23321723
6.46212919 4.10127342 10.33165639
7.83322383 4.38937365 10.83501124
--------------------------------------------------------------------------------------------------------
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) : 0.4230540E+04 (-0.2539227E+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] -14240.145937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006202 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858504
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406806.76570143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11501768
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00154698
eigenvalues EBANDS = 2477.87588289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.54013594 eV
energy without entropy = 4230.54168292 energy(sigma->0) = 4230.54065160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4335235E+04 (-0.3930898E+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] -14240.145937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006202 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858504
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406806.76570143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11501768
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00242617
eigenvalues EBANDS = -1857.35843842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.69506457 eV
energy without entropy = -104.69263839 energy(sigma->0) = -104.69425584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3221708E+03 (-0.3016344E+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] -14240.145937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006202 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858504
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406806.76570143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11501768
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00826585
eigenvalues EBANDS = -2179.53991334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.86584746 eV
energy without entropy = -426.87411331 energy(sigma->0) = -426.86860274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8498042E+01 (-0.8390889E+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] -14240.145937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006202 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858504
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406806.76570143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11501768
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01166057
eigenvalues EBANDS = -2188.04134975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.36388915 eV
energy without entropy = -435.37554972 energy(sigma->0) = -435.36777601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2983281E+00 (-0.2972682E+00)
number of electron 674.0000010 magnetization 69.7825992
augmentation part 188.6757791 magnetization 54.6266533
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14240.145937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99147E+01 rms(broyden)= 0.99143E+01
rms(prec ) = 0.99815E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858504
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406806.76570143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11501768
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01187881
eigenvalues EBANDS = -2188.33989606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.66221722 eV
energy without entropy = -435.67409603 energy(sigma->0) = -435.66617682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.5683074E+02 (-0.1143261E+02)
number of electron 674.0000011 magnetization 66.4047464
augmentation part 198.5211971 magnetization 48.1019854
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.040807 electrons x Angstroem
Tr[quadrupol] -14231.157576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 0.327058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67248E+01 rms(broyden)= 0.67246E+01
rms(prec ) = 0.69066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
1.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97939224
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406079.51994331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.55781822
PAW double counting = 52056.88383033 -50348.05049139
entropy T*S EENTRO = 0.00419217
eigenvalues EBANDS = -2776.49225208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.83147877 eV
energy without entropy = -378.83567094 energy(sigma->0) = -378.83287616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9881
total energy-change (2. order) :-0.1148931E+03 (-0.1557832E+02)
number of electron 674.0000010 magnetization 63.2760918
augmentation part 194.6042123 magnetization 52.7833747
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.503607 electrons x Angstroem
Tr[quadrupol] -14255.344726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007420 eV
added-field ion interaction -11.549169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89164E+01 rms(broyden)= 0.89161E+01
rms(prec ) = 0.99199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
1.4212 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.09579427
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406901.92474215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.72682879
PAW double counting = 57246.97587564 -55584.54350094
entropy T*S EENTRO = -0.00519365
eigenvalues EBANDS = -1996.85558314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.72454614 eV
energy without entropy = -493.71935249 energy(sigma->0) = -493.72281492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9782
total energy-change (2. order) : 0.1107755E+03 (-0.5711020E+01)
number of electron 674.0000011 magnetization 61.1866308
augmentation part 201.5809755 magnetization 46.4230662
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.207447 electrons x Angstroem
Tr[quadrupol] -14242.723858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001259 eV
added-field ion interaction 4.138425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31037E+01 rms(broyden)= 0.31034E+01
rms(prec ) = 0.36275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
1.9164 0.6268 0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78954875
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406299.94437365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.01005678
PAW double counting = 60434.89151254 -58807.18732576
entropy T*S EENTRO = 0.00921088
eigenvalues EBANDS = -2474.32361604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94901145 eV
energy without entropy = -382.95822233 energy(sigma->0) = -382.95208174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) :-0.1305280E+03 (-0.4702435E+01)
number of electron 674.0000011 magnetization 59.4651694
augmentation part 196.8620385 magnetization 46.9229750
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.287070 electrons x Angstroem
Tr[quadrupol] -14237.891399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.316098 eV
added-field ion interaction -36.152551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87966E+01 rms(broyden)= 0.87964E+01
rms(prec ) = 0.12162E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
2.1503 0.7293 0.3162 0.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.18373430
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406252.13716420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.90790396
PAW double counting = 61302.30542983 -59678.34172928
entropy T*S EENTRO = -0.00969570
eigenvalues EBANDS = -2607.19145961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -513.47700564 eV
energy without entropy = -513.46730994 energy(sigma->0) = -513.47377374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1288233E+03 (-0.2931938E+01)
number of electron 674.0000011 magnetization 58.1718609
augmentation part 201.3782615 magnetization 40.6240748
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.591022 electrons x Angstroem
Tr[quadrupol] -14244.418322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010219 eV
added-field ion interaction 11.790461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33724E+01 rms(broyden)= 0.33720E+01
rms(prec ) = 0.38275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
2.2131 0.7649 0.3806 0.2858 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.43262557
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406363.86508894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.17958760
PAW double counting = 62027.63630963 -60410.27678106
entropy T*S EENTRO = 0.00449517
eigenvalues EBANDS = -2412.57082377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.65370077 eV
energy without entropy = -384.65819595 energy(sigma->0) = -384.65519916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9773
total energy-change (2. order) : 0.8920098E+01 (-0.6109175E+00)
number of electron 674.0000011 magnetization 57.3751622
augmentation part 201.2368630 magnetization 40.5932719
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.133030 electrons x Angstroem
Tr[quadrupol] -14243.823648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000518 eV
added-field ion interaction -3.050774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17168E+01 rms(broyden)= 0.17167E+01
rms(prec ) = 0.19254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7034
2.0107 0.7345 0.7345 0.3178 0.3178 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60109122
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406375.00065341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.21459446
PAW double counting = 62256.03003394 -60639.75036890
entropy T*S EENTRO = 0.00309786
eigenvalues EBANDS = -2374.63737311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.73360289 eV
energy without entropy = -375.73670075 energy(sigma->0) = -375.73463551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) :-0.4288971E+01 (-0.4953544E+00)
number of electron 674.0000011 magnetization 56.0149760
augmentation part 200.9323775 magnetization 39.6353538
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.234567 electrons x Angstroem
Tr[quadrupol] -14242.718490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001610 eV
added-field ion interaction -4.679438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13595E+01 rms(broyden)= 0.13594E+01
rms(prec ) = 0.14529E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
2.0104 0.7778 0.7778 0.5455 0.3141 0.3141 0.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97133577
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406361.07980529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.25756843
PAW double counting = 61797.16742626 -60174.39540607
entropy T*S EENTRO = -0.00611699
eigenvalues EBANDS = -2394.74355056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.02257341 eV
energy without entropy = -380.01645642 energy(sigma->0) = -380.02053442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) :-0.2799763E+01 (-0.1649574E+00)
number of electron 674.0000011 magnetization 53.9995367
augmentation part 200.7505731 magnetization 38.3231726
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.127604 electrons x Angstroem
Tr[quadrupol] -14243.555843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction -1.784163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13403E+01 rms(broyden)= 0.13402E+01
rms(prec ) = 0.14213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
2.1095 1.0484 0.6598 0.6598 0.3425 0.3425 0.1052 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86774353
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406388.06030374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.09590430
PAW double counting = 61833.71045963 -60210.61310905
entropy T*S EENTRO = -0.00611553
eigenvalues EBANDS = -2371.62289045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82233627 eV
energy without entropy = -382.81622074 energy(sigma->0) = -382.82029776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10034
total energy-change (2. order) :-0.4739976E+00 (-0.5279246E-01)
number of electron 674.0000011 magnetization 51.8879347
augmentation part 200.5609775 magnetization 35.9328125
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.113652 electrons x Angstroem
Tr[quadrupol] -14244.922924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -0.571799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94763E+00 rms(broyden)= 0.94761E+00
rms(prec ) = 0.97778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
2.1640 1.1060 0.6982 0.6982 0.5735 0.3158 0.3158 0.1052 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08020588
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406433.09611783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16926727
PAW double counting = 62027.93531401 -60406.62894016
entropy T*S EENTRO = -0.00997508
eigenvalues EBANDS = -2325.55206302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29633390 eV
energy without entropy = -383.28635882 energy(sigma->0) = -383.29300888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.2874209E+01 (-0.5376825E-01)
number of electron 674.0000011 magnetization 48.1687554
augmentation part 200.4848865 magnetization 32.4865934
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.125099 electrons x Angstroem
Tr[quadrupol] -14245.912256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction 0.490351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88358E+00 rms(broyden)= 0.88356E+00
rms(prec ) = 0.91692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6971
2.1678 1.1102 1.1102 0.6464 0.6464 0.1052 0.3200 0.3200 0.3284 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14227595
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406463.68352539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.07643035
PAW double counting = 62068.77144142 -60448.24115495
entropy T*S EENTRO = -0.00512547
eigenvalues EBANDS = -2296.03685992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.17054298 eV
energy without entropy = -386.16541750 energy(sigma->0) = -386.16883448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11439
total energy-change (2. order) :-0.4857030E+01 (-0.1230617E+00)
number of electron 674.0000011 magnetization 43.6625107
augmentation part 200.3699846 magnetization 28.8542550
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.144787 electrons x Angstroem
Tr[quadrupol] -14247.031142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000613 eV
added-field ion interaction 0.999513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79538E+00 rms(broyden)= 0.79536E+00
rms(prec ) = 0.85004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
2.0482 2.0482 1.1785 0.5871 0.5871 0.6345 0.1052 0.3247 0.3247 0.2666
0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65128242
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406500.10327933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.24866222
PAW double counting = 61961.46819655 -60340.57814641
entropy T*S EENTRO = -0.00492300
eigenvalues EBANDS = -2262.51534069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02757321 eV
energy without entropy = -391.02265021 energy(sigma->0) = -391.02593221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11990
total energy-change (2. order) :-0.5530256E+01 (-0.2008280E+00)
number of electron 674.0000011 magnetization 37.2342552
augmentation part 200.2091853 magnetization 23.5139976
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.207189 electrons x Angstroem
Tr[quadrupol] -14247.521488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001256 eV
added-field ion interaction -7.224161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64751E+00 rms(broyden)= 0.64749E+00
rms(prec ) = 0.69087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8619
2.8787 2.7238 1.1108 0.7870 0.6290 0.6290 0.3650 0.3245 0.3245 0.1052
0.2563 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.42696672
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406529.20319006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.97755755
PAW double counting = 61729.15881072 -60106.47147399
entropy T*S EENTRO = -0.01361045
eigenvalues EBANDS = -2229.23886438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.55782884 eV
energy without entropy = -396.54421839 energy(sigma->0) = -396.55329203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12630
total energy-change (2. order) :-0.6384859E+01 (-0.3584011E+00)
number of electron 674.0000011 magnetization 35.1650203
augmentation part 200.0892225 magnetization 23.8731631
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.237661 electrons x Angstroem
Tr[quadrupol] -14248.292085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001652 eV
added-field ion interaction -11.122965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69675E+00 rms(broyden)= 0.69674E+00
rms(prec ) = 0.71932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8699
3.7224 2.4695 1.0288 0.9109 0.6135 0.6135 0.1052 0.3954 0.3417 0.3417
0.3039 0.2555 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.52776569
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406551.36731734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.29366146
PAW double counting = 61463.63201176 -59838.71527767
entropy T*S EENTRO = -0.01982574
eigenvalues EBANDS = -2208.09968105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.94268785 eV
energy without entropy = -402.92286211 energy(sigma->0) = -402.93607927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10919
total energy-change (2. order) :-0.1338362E+01 (-0.4778230E-01)
number of electron 674.0000011 magnetization 32.4087941
augmentation part 200.0655230 magnetization 21.9813524
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.255637 electrons x Angstroem
Tr[quadrupol] -14248.344102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001912 eV
added-field ion interaction -13.489761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66405E+00 rms(broyden)= 0.66405E+00
rms(prec ) = 0.68803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
4.2638 2.4162 0.9957 0.9957 0.6081 0.6081 0.4710 0.4710 0.1052 0.3131
0.3131 0.2723 0.2095 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.16071009
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406551.85262493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.53847139
PAW double counting = 61437.86631271 -59812.79886100
entropy T*S EENTRO = -0.01528477
eigenvalues EBANDS = -2205.98574881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.28105028 eV
energy without entropy = -404.26576551 energy(sigma->0) = -404.27595535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11444
total energy-change (2. order) :-0.2307961E+01 (-0.6964618E-01)
number of electron 674.0000011 magnetization 25.4542869
augmentation part 200.0352684 magnetization 15.9157579
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.264623 electrons x Angstroem
Tr[quadrupol] -14248.446555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002049 eV
added-field ion interaction -13.174407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61625E+00 rms(broyden)= 0.61625E+00
rms(prec ) = 0.64757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0292
6.3895 2.2710 1.0947 1.0947 0.8951 0.6687 0.6687 0.5940 0.3508 0.3218
0.3218 0.1052 0.2569 0.2080 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.47592769
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406547.52857031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.81566786
PAW double counting = 61425.04538540 -59799.97421088
entropy T*S EENTRO = -0.00513292
eigenvalues EBANDS = -2211.22405349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.58901160 eV
energy without entropy = -406.58387868 energy(sigma->0) = -406.58730063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13485
total energy-change (2. order) :-0.3929688E+01 (-0.2569611E+00)
number of electron 674.0000011 magnetization 21.3631892
augmentation part 200.0125108 magnetization 14.3708833
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.271453 electrons x Angstroem
Tr[quadrupol] -14248.498253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002156 eV
added-field ion interaction -13.514415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57397E+00 rms(broyden)= 0.57395E+00
rms(prec ) = 0.59361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
8.3914 2.1829 1.3703 1.3703 0.9221 0.6673 0.6673 0.5951 0.1052 0.3887
0.3222 0.3222 0.2843 0.2617 0.2078 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.13581214
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406528.09521562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.64468692
PAW double counting = 61414.22789357 -59789.40311069
entropy T*S EENTRO = -0.02621057
eigenvalues EBANDS = -2230.80853061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51869981 eV
energy without entropy = -410.49248924 energy(sigma->0) = -410.50996295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11768
total energy-change (2. order) :-0.1966918E+01 (-0.6958629E-01)
number of electron 674.0000011 magnetization 19.6307441
augmentation part 199.9924850 magnetization 14.7701132
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.227818 electrons x Angstroem
Tr[quadrupol] -14248.484909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001518 eV
added-field ion interaction -9.302861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58408E+00 rms(broyden)= 0.58407E+00
rms(prec ) = 0.59117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
8.9746 2.1882 1.4340 1.4340 0.8835 0.6736 0.6736 0.6049 0.3913 0.3223
0.3223 0.1052 0.2601 0.2601 0.2084 0.2084 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.34800350
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406506.98823628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73864232
PAW double counting = 61418.29958384 -59793.79901084
entropy T*S EENTRO = -0.02870722
eigenvalues EBANDS = -2255.86186853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48561818 eV
energy without entropy = -412.45691096 energy(sigma->0) = -412.47604911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.1120754E+01 (-0.1133404E-01)
number of electron 674.0000011 magnetization 18.7690802
augmentation part 200.0015269 magnetization 14.7324002
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.221770 electrons x Angstroem
Tr[quadrupol] -14248.323659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001439 eV
added-field ion interaction -8.394230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57421E+00 rms(broyden)= 0.57420E+00
rms(prec ) = 0.57861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
9.0083 2.1910 1.4356 1.4356 0.8820 0.6742 0.6742 0.6055 0.3900 0.3221
0.3221 0.1052 0.2586 0.2586 0.2066 0.2035 0.1674 0.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25671442
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406495.39676543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.58139100
PAW double counting = 61400.65350827 -59776.17021402
entropy T*S EENTRO = -0.02226269
eigenvalues EBANDS = -2268.31471897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.60637238 eV
energy without entropy = -413.58410969 energy(sigma->0) = -413.59895148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) :-0.4220112E+00 (-0.3629463E-02)
number of electron 674.0000011 magnetization 17.0356221
augmentation part 200.0080380 magnetization 13.3770683
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.222527 electrons x Angstroem
Tr[quadrupol] -14248.205145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001449 eV
added-field ion interaction -8.422895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57012E+00 rms(broyden)= 0.57012E+00
rms(prec ) = 0.57513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
9.3584 2.2036 1.4355 1.4355 0.9042 0.6756 0.6756 0.6067 0.4222 0.4222
0.3913 0.3222 0.3222 0.1052 0.2808 0.2622 0.2078 0.1962 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.22803950
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406489.87632653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15668208
PAW double counting = 61383.55790180 -59759.00166120
entropy T*S EENTRO = -0.01885049
eigenvalues EBANDS = -2273.88014379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02838358 eV
energy without entropy = -414.00953309 energy(sigma->0) = -414.02210008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11070
total energy-change (2. order) :-0.3134652E+00 (-0.5459418E-02)
number of electron 674.0000011 magnetization 13.5605947
augmentation part 200.0057086 magnetization 10.6269663
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.219919 electrons x Angstroem
Tr[quadrupol] -14248.042002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001415 eV
added-field ion interaction -8.324173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57131E+00 rms(broyden)= 0.57130E+00
rms(prec ) = 0.57722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
10.5498 2.2046 1.4081 1.4081 0.9477 0.9477 0.9578 0.6689 0.6689 0.6159
0.4159 0.1052 0.3238 0.3238 0.2964 0.2964 0.2536 0.2078 0.1932 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32679510
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406481.41451274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82630314
PAW double counting = 61362.58852424 -59737.98073448
entropy T*S EENTRO = -0.00984979
eigenvalues EBANDS = -2282.48434933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34184882 eV
energy without entropy = -414.33199903 energy(sigma->0) = -414.33856556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12214
total energy-change (2. order) :-0.4850281E+00 (-0.1376336E-01)
number of electron 674.0000011 magnetization 9.3826043
augmentation part 200.0104844 magnetization 7.4662983
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.200155 electrons x Angstroem
Tr[quadrupol] -14247.745341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001172 eV
added-field ion interaction -7.576061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50606E+00 rms(broyden)= 0.50606E+00
rms(prec ) = 0.51087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
12.6414 2.1616 1.6921 1.6921 1.1739 1.1739 0.8498 0.6718 0.6718 0.6004
0.5326 0.1052 0.3714 0.3222 0.3222 0.3308 0.2545 0.2545 0.2078 0.1937
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.07515040
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406465.51004984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27891508
PAW double counting = 61342.67434520 -59718.14651748
entropy T*S EENTRO = 0.01038639
eigenvalues EBANDS = -2299.01508172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82687693 eV
energy without entropy = -414.83726332 energy(sigma->0) = -414.83033906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12030
total energy-change (2. order) :-0.4510233E+00 (-0.1067897E-01)
number of electron 674.0000011 magnetization 7.2039770
augmentation part 200.0291970 magnetization 5.7871075
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.160368 electrons x Angstroem
Tr[quadrupol] -14247.148122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000752 eV
added-field ion interaction -4.634651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38426E+00 rms(broyden)= 0.38425E+00
rms(prec ) = 0.39629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
14.5319 2.0876 1.8127 1.8127 1.2771 1.2771 0.7075 0.7075 0.7134 0.6219
0.6219 0.4649 0.1052 0.3223 0.3223 0.3580 0.2889 0.2589 0.2371 0.2078
0.1936 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.01698017
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406439.01115736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65455498
PAW double counting = 61350.41527845 -59726.24059374
entropy T*S EENTRO = 0.01059477
eigenvalues EBANDS = -2327.92953252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27790021 eV
energy without entropy = -415.28849498 energy(sigma->0) = -415.28143180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11331
total energy-change (2. order) :-0.2650816E+00 (-0.5153480E-02)
number of electron 674.0000011 magnetization 6.3051536
augmentation part 200.0541271 magnetization 5.2553421
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.142753 electrons x Angstroem
Tr[quadrupol] -14246.517296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction -3.699675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35103E+00 rms(broyden)= 0.35103E+00
rms(prec ) = 0.36937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
16.3552 1.9814 1.8308 1.8308 1.4750 1.4750 0.8303 0.8303 0.7175 0.6450
0.6450 0.5192 0.3689 0.3225 0.3225 0.1052 0.3028 0.2650 0.2535 0.2078
0.1940 0.1836 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.95211214
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406414.17332561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18295810
PAW double counting = 61392.65446404 -59769.02637171
entropy T*S EENTRO = 0.00787649
eigenvalues EBANDS = -2352.94667030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54298182 eV
energy without entropy = -415.55085831 energy(sigma->0) = -415.54560731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.5092380E+00 (-0.4204959E-02)
number of electron 674.0000011 magnetization 5.6927724
augmentation part 200.1000817 magnetization 4.7005879
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.133685 electrons x Angstroem
Tr[quadrupol] -14245.787064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000523 eV
added-field ion interaction -2.268059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23986E+00 rms(broyden)= 0.23986E+00
rms(prec ) = 0.25710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
19.1737 2.0618 2.0618 1.7791 1.6929 1.6929 0.9213 0.9213 0.6521 0.6521
0.6792 0.5964 0.4609 0.1052 0.3716 0.3226 0.3226 0.3126 0.2572 0.2504
0.2077 0.1936 0.1671 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38380142
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406384.08268218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42514787
PAW double counting = 61460.38205369 -59837.50269823
entropy T*S EENTRO = 0.00720863
eigenvalues EBANDS = -2383.47102608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05221984 eV
energy without entropy = -416.05942847 energy(sigma->0) = -416.05462272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10607
total energy-change (2. order) :-0.5452651E+00 (-0.3790232E-02)
number of electron 674.0000011 magnetization 4.7445088
augmentation part 200.1602156 magnetization 3.7920576
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.112075 electrons x Angstroem
Tr[quadrupol] -14244.949894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction -0.898257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18325E+00 rms(broyden)= 0.18325E+00
rms(prec ) = 0.19529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
20.8818 2.1801 2.1801 1.9217 1.9217 1.5187 0.9535 0.9535 0.6638 0.6638
0.6455 0.6455 0.5618 0.1052 0.3962 0.3226 0.3226 0.3308 0.3022 0.2585
0.2482 0.2077 0.1936 0.1672 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.75375913
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406351.95217638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62408915
PAW double counting = 61521.99449667 -59899.89029961
entropy T*S EENTRO = 0.00691954
eigenvalues EBANDS = -2415.94024852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59748498 eV
energy without entropy = -416.60440452 energy(sigma->0) = -416.59979149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) :-0.3018149E+00 (-0.1854899E-02)
number of electron 674.0000011 magnetization 3.8920390
augmentation part 200.1933215 magnetization 3.1135581
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.089675 electrons x Angstroem
Tr[quadrupol] -14244.360227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -0.451168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13851E+00 rms(broyden)= 0.13851E+00
rms(prec ) = 0.14499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
21.6878 2.1484 2.1484 2.0480 2.0480 1.4845 0.9653 0.9653 0.6777 0.6777
0.6895 0.6895 0.5813 0.4403 0.1052 0.3226 0.3226 0.3551 0.3099 0.2649
0.2554 0.2489 0.2077 0.1936 0.1672 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20097972
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406330.33012174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15023187
PAW double counting = 61545.68143347 -59923.97424446
entropy T*S EENTRO = 0.00544101
eigenvalues EBANDS = -2437.43899475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89929984 eV
energy without entropy = -416.90474085 energy(sigma->0) = -416.90111351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10404
total energy-change (2. order) :-0.1660087E+00 (-0.1140122E-02)
number of electron 674.0000011 magnetization 3.0523600
augmentation part 200.2158291 magnetization 2.4560361
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.040048 electrons x Angstroem
Tr[quadrupol] -14243.852831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -1.754817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11386E+00 rms(broyden)= 0.11386E+00
rms(prec ) = 0.12325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
22.2871 2.4286 2.4286 1.8715 1.8715 1.4564 0.9718 0.9718 0.7827 0.7827
0.6654 0.6654 0.5824 0.4988 0.1052 0.3770 0.3226 0.3226 0.3223 0.3010
0.2578 0.2500 0.2077 0.1934 0.1934 0.1672 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.89751924
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406315.32133014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87545941
PAW double counting = 61556.44308833 -59934.96581048
entropy T*S EENTRO = 0.00353494
eigenvalues EBANDS = -2450.80374493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06530858 eV
energy without entropy = -417.06884352 energy(sigma->0) = -417.06648689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.9174991E-01 (-0.8828755E-03)
number of electron 674.0000011 magnetization 2.1012482
augmentation part 200.2331921 magnetization 1.6815731
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.014489 electrons x Angstroem
Tr[quadrupol] -14243.478468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.851056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83389E-01 rms(broyden)= 0.83387E-01
rms(prec ) = 0.88363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
22.6457 2.5836 2.5836 1.7859 1.7859 1.4568 1.0424 1.0424 0.8133 0.8133
0.6604 0.6604 0.5736 0.5736 0.4385 0.1052 0.3227 0.3227 0.3541 0.3081
0.2776 0.2576 0.2476 0.2078 0.1937 0.1672 0.1745 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80132061
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406302.04168880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68681105
PAW double counting = 61568.00848256 -59946.75031849
entropy T*S EENTRO = 0.00140434
eigenvalues EBANDS = -2464.66904481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15705849 eV
energy without entropy = -417.15846284 energy(sigma->0) = -417.15752661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10900
total energy-change (2. order) :-0.1111060E+00 (-0.8677733E-03)
number of electron 674.0000011 magnetization 1.5042840
augmentation part 200.2426956 magnetization 1.2862108
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.013159 electrons x Angstroem
Tr[quadrupol] -14242.938286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.851438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83066E-01 rms(broyden)= 0.83064E-01
rms(prec ) = 0.91051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
22.8991 2.6763 2.6763 1.6615 1.5704 1.5704 1.2150 1.2150 0.7540 0.7540
0.6631 0.6631 0.7286 0.6030 0.6030 0.1052 0.3891 0.3225 0.3225 0.3466
0.3093 0.2724 0.2573 0.2497 0.2077 0.1936 0.1730 0.1673 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80094004
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406286.01160770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49694547
PAW double counting = 61573.70575232 -59952.57230797
entropy T*S EENTRO = -0.00067702
eigenvalues EBANDS = -2480.49318467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26816449 eV
energy without entropy = -417.26748746 energy(sigma->0) = -417.26793881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.6186951E-01 (-0.7133897E-03)
number of electron 674.0000011 magnetization 0.6977512
augmentation part 200.2358908 magnetization 0.6011960
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.019002 electrons x Angstroem
Tr[quadrupol] -14242.563997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.229508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58295E-01 rms(broyden)= 0.58294E-01
rms(prec ) = 0.61825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
23.4930 2.8315 2.8315 2.0437 1.4308 1.4308 1.3200 1.0858 1.0858 0.7973
0.7973 0.6659 0.6659 0.5765 0.5765 0.4964 0.1052 0.3224 0.3224 0.3671
0.3337 0.3085 0.2644 0.2555 0.2490 0.2077 0.1936 0.1730 0.1672 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42286460
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406276.06369521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44089988
PAW double counting = 61556.68719393 -59935.32133483
entropy T*S EENTRO = -0.00062347
eigenvalues EBANDS = -2490.30131393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33003399 eV
energy without entropy = -417.32941052 energy(sigma->0) = -417.32982617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11262
total energy-change (2. order) :-0.9491758E-01 (-0.8812108E-03)
number of electron 674.0000011 magnetization -0.1818131
augmentation part 200.2319217 magnetization -0.1164846
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.016956 electrons x Angstroem
Tr[quadrupol] -14242.141823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.046494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52831E-01 rms(broyden)= 0.52829E-01
rms(prec ) = 0.55006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
24.1003 2.9583 2.9583 2.1106 1.5795 1.5795 1.6179 1.0609 1.0609 0.8319
0.8319 0.6654 0.6654 0.6377 0.5718 0.5718 0.1052 0.4007 0.3225 0.3225
0.3563 0.3043 0.3043 0.2572 0.2512 0.2512 0.2077 0.1936 0.1729 0.1673
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60588083
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406262.89178302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33001223
PAW double counting = 61546.52393638 -59925.01204338
entropy T*S EENTRO = -0.00068764
eigenvalues EBANDS = -2503.78624202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42495158 eV
energy without entropy = -417.42426393 energy(sigma->0) = -417.42472236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11645
total energy-change (2. order) :-0.9054386E-01 (-0.1142217E-02)
number of electron 674.0000011 magnetization -0.4721196
augmentation part 200.2306961 magnetization -0.2421544
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.022515 electrons x Angstroem
Tr[quadrupol] -14241.669951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.322434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67710E-01 rms(broyden)= 0.67709E-01
rms(prec ) = 0.71281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
24.3161 3.7205 2.3848 2.3848 1.5893 1.5893 1.6751 1.1386 1.1386 0.8427
0.8427 0.6640 0.6640 0.6379 0.5901 0.5901 0.4296 0.1052 0.3225 0.3225
0.3535 0.3360 0.3125 0.2669 0.2592 0.2495 0.2077 0.2311 0.1936 0.1728
0.1672 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32993425
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406248.55019074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20734315
PAW double counting = 61546.36647496 -59924.81482428
entropy T*S EENTRO = -0.00021216
eigenvalues EBANDS = -2517.85999566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51549544 eV
energy without entropy = -417.51528328 energy(sigma->0) = -417.51542472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11129
total energy-change (2. order) :-0.4572565E-01 (-0.4898717E-03)
number of electron 674.0000011 magnetization -0.4637101
augmentation part 200.2301585 magnetization -0.1911093
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.031065 electrons x Angstroem
Tr[quadrupol] -14241.450650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.731978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59921E-01 rms(broyden)= 0.59920E-01
rms(prec ) = 0.62184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
24.3707 4.6279 2.4684 2.4684 1.6167 1.5040 1.5040 1.3023 1.3023 0.8675
0.8675 0.6660 0.6660 0.6146 0.6146 0.5965 0.5482 0.1052 0.3876 0.3671
0.3225 0.3225 0.3115 0.2978 0.2591 0.2508 0.2508 0.2077 0.1936 0.1672
0.1679 0.1728 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92037682
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406242.14980584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15420275
PAW double counting = 61546.18302524 -59924.59554836
entropy T*S EENTRO = 0.00032854
eigenvalues EBANDS = -2523.87977530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56122109 eV
energy without entropy = -417.56154963 energy(sigma->0) = -417.56133060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11604
total energy-change (2. order) :-0.7236304E-01 (-0.6557638E-03)
number of electron 674.0000011 magnetization -0.2254780
augmentation part 200.2275141 magnetization 0.0188265
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.044930 electrons x Angstroem
Tr[quadrupol] -14241.278807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -2.370944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45536E-01 rms(broyden)= 0.45536E-01
rms(prec ) = 0.46892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
24.2691 5.1545 2.6001 2.6001 1.5019 1.5019 1.5481 1.3682 1.3682 0.8962
0.8962 0.6687 0.6687 0.6565 0.6565 0.5638 0.5638 0.4573 0.1052 0.3225
0.3225 0.3731 0.3526 0.3090 0.2877 0.2584 0.2494 0.2494 0.2077 0.1936
0.1729 0.1678 0.1673 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28138041
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406237.75712835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09744703
PAW double counting = 61543.43051030 -59921.75364476
entropy T*S EENTRO = 0.00027267
eigenvalues EBANDS = -2527.73839648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63358412 eV
energy without entropy = -417.63385680 energy(sigma->0) = -417.63367502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11711
total energy-change (2. order) :-0.5014974E-01 (-0.5608650E-03)
number of electron 674.0000011 magnetization -0.1530367
augmentation part 200.2226520 magnetization 0.0094945
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.061388 electrons x Angstroem
Tr[quadrupol] -14241.182593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -3.056212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26566E-01 rms(broyden)= 0.26565E-01
rms(prec ) = 0.27108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
24.3252 5.8868 2.6337 2.6337 1.4930 1.4930 1.5390 1.4817 1.4817 0.9137
0.9137 0.7618 0.7618 0.6687 0.6687 0.5902 0.5742 0.5742 0.1052 0.3994
0.3684 0.3225 0.3225 0.3151 0.3087 0.2708 0.2580 0.2484 0.2484 0.2077
0.1936 0.1729 0.1672 0.1680 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.59606058
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406235.98614928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07625156
PAW double counting = 61540.16355173 -59918.38656721
entropy T*S EENTRO = 0.00001119
eigenvalues EBANDS = -2528.95286746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68373386 eV
energy without entropy = -417.68374505 energy(sigma->0) = -417.68373759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11480
total energy-change (2. order) :-0.6130925E-01 (-0.4219008E-03)
number of electron 674.0000011 magnetization -0.2117596
augmentation part 200.2210530 magnetization -0.0981223
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.077579 electrons x Angstroem
Tr[quadrupol] -14241.075482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction -3.630858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18958E-01 rms(broyden)= 0.18957E-01
rms(prec ) = 0.20475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5711
24.5481 7.2493 2.6909 2.6909 1.8438 1.8438 1.4901 1.4901 1.2471 0.9170
0.9170 0.8348 0.8348 0.6676 0.6676 0.6481 0.6481 0.5875 0.5275 0.1052
0.3863 0.3225 0.3225 0.3646 0.3093 0.3093 0.2681 0.2578 0.2494 0.2467
0.2077 0.1936 0.1729 0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.02134924
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406233.38358420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02062468
PAW double counting = 61542.05281237 -59920.26934882
entropy T*S EENTRO = -0.00021144
eigenvalues EBANDS = -2530.99266000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74504312 eV
energy without entropy = -417.74483168 energy(sigma->0) = -417.74497264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11633
total energy-change (2. order) :-0.6849642E-01 (-0.3517475E-03)
number of electron 674.0000011 magnetization -0.1803137
augmentation part 200.2219908 magnetization -0.0792384
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.088137 electrons x Angstroem
Tr[quadrupol] -14240.977468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -3.862018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17699E-01 rms(broyden)= 0.17698E-01
rms(prec ) = 0.20161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6057
24.6422 8.8921 2.8612 2.8612 1.8879 1.8879 1.5324 1.5324 1.1809 0.9783
0.9783 0.8069 0.7929 0.7929 0.6681 0.6681 0.6842 0.5833 0.5833 0.1052
0.4030 0.3225 0.3225 0.3654 0.3654 0.3086 0.3086 0.2668 0.2573 0.2492
0.2470 0.2077 0.1936 0.1729 0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79013812
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406230.41044469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94676470
PAW double counting = 61544.19064317 -59922.43482156
entropy T*S EENTRO = -0.00021656
eigenvalues EBANDS = -2533.70157776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81353954 eV
energy without entropy = -417.81332298 energy(sigma->0) = -417.81346735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11830
total energy-change (2. order) :-0.9761371E-01 (-0.3378699E-03)
number of electron 674.0000011 magnetization -0.0809972
augmentation part 200.2233482 magnetization -0.0120091
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.097770 electrons x Angstroem
Tr[quadrupol] -14240.921859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction -3.992414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12820E-01 rms(broyden)= 0.12819E-01
rms(prec ) = 0.13333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6329
24.4880 10.4833 3.0026 3.0026 2.1996 1.5537 1.5537 1.4520 1.4520 1.0284
1.0284 1.0402 0.7848 0.7848 0.6684 0.6684 0.6220 0.6034 0.6034 0.5035
0.1052 0.3857 0.3707 0.3225 0.3225 0.3225 0.3100 0.2967 0.2657 0.2573
0.2495 0.2465 0.2077 0.1936 0.1729 0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.65968987
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406228.68792548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85214381
PAW double counting = 61545.49875457 -59923.75583547
entropy T*S EENTRO = -0.00020068
eigenvalues EBANDS = -2535.28375491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91115325 eV
energy without entropy = -417.91095257 energy(sigma->0) = -417.91108636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11025
total energy-change (2. order) :-0.4449090E-01 (-0.8436486E-04)
number of electron 674.0000011 magnetization -0.0357839
augmentation part 200.2238466 magnetization -0.0014080
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.105724 electrons x Angstroem
Tr[quadrupol] -14240.945628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction -3.686308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80212E-02 rms(broyden)= 0.80207E-02
rms(prec ) = 0.85308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6349
24.4084 11.3287 3.0892 3.0892 2.3821 1.5532 1.5532 1.5023 1.5023 1.0480
1.0480 1.0110 0.8146 0.8146 0.6680 0.6680 0.6192 0.6192 0.5965 0.5298
0.1052 0.4121 0.3931 0.3225 0.3225 0.3656 0.3099 0.3099 0.2806 0.2663
0.2573 0.2493 0.2467 0.2077 0.1936 0.1729 0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.96574852
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406228.74243937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81148766
PAW double counting = 61547.68755177 -59925.96933736
entropy T*S EENTRO = -0.00025128
eigenvalues EBANDS = -2535.51437914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.95564415 eV
energy without entropy = -417.95539287 energy(sigma->0) = -417.95556039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10425
total energy-change (2. order) :-0.1023516E-01 (-0.2375253E-04)
number of electron 674.0000011 magnetization -0.0193727
augmentation part 200.2252291 magnetization -0.0008741
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.110503 electrons x Angstroem
Tr[quadrupol] -14240.962865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction -3.523244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47939E-02 rms(broyden)= 0.47935E-02
rms(prec ) = 0.54615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6251
24.3696 11.6878 3.1022 3.1022 2.4225 1.5463 1.5463 1.6029 1.6029 1.0729
1.0364 1.0364 0.8273 0.8273 0.6684 0.6684 0.6644 0.6644 0.6181 0.5533
0.5533 0.1052 0.3225 0.3225 0.3902 0.3726 0.3447 0.3076 0.3076 0.2704
0.2600 0.2562 0.2498 0.2463 0.2077 0.1936 0.1729 0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12878183
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406228.95227441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80020521
PAW double counting = 61549.44868293 -59927.75984170
entropy T*S EENTRO = -0.00031889
eigenvalues EBANDS = -2535.43708933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96587931 eV
energy without entropy = -417.96556042 energy(sigma->0) = -417.96577302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8811
total energy-change (2. order) :-0.1630331E-02 (-0.8170363E-05)
number of electron 674.0000011 magnetization -0.0048711
augmentation part 200.2255399 magnetization 0.0076897
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.113078 electrons x Angstroem
Tr[quadrupol] -14240.987960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -3.267969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34703E-02 rms(broyden)= 0.34700E-02
rms(prec ) = 0.39022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6117
24.3446 11.8635 3.1129 3.1129 2.4377 1.7037 1.7037 1.5386 1.5386 1.2081
1.0502 1.0502 0.8456 0.8456 0.6683 0.6683 0.6930 0.6930 0.6740 0.5811
0.5811 0.1052 0.3907 0.3907 0.3225 0.3225 0.3616 0.3139 0.3139 0.2986
0.2077 0.2662 0.2575 0.2533 0.2470 0.2483 0.1936 0.1729 0.1672 0.1680
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38404058
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406229.34144439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79994696
PAW double counting = 61549.15505741 -59927.46995188
entropy T*S EENTRO = -0.00031644
eigenvalues EBANDS = -2535.30081694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96750965 eV
energy without entropy = -417.96719321 energy(sigma->0) = -417.96740417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8345
total energy-change (2. order) :-0.5844075E-03 (-0.5140904E-05)
number of electron 674.0000011 magnetization 0.0079808
augmentation part 200.2255254 magnetization 0.0149013
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.115531 electrons x Angstroem
Tr[quadrupol] -14241.016898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction -2.994176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23781E-02 rms(broyden)= 0.23778E-02
rms(prec ) = 0.25452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
24.3058 11.9382 3.1509 3.1509 2.4929 1.8293 1.8293 1.5328 1.5328 1.2846
1.0922 1.0922 0.8630 0.8630 0.6684 0.6684 0.7133 0.7133 0.7133 0.5968
0.5968 0.4769 0.1052 0.4008 0.3225 0.3225 0.3777 0.3628 0.3101 0.3101
0.2903 0.2077 0.1936 0.2664 0.2576 0.2460 0.2488 0.2488 0.1729 0.1672
0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.65781709
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406229.92520460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80136375
PAW double counting = 61548.48375483 -59926.80025923
entropy T*S EENTRO = -0.00033519
eigenvalues EBANDS = -2534.99120575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96809405 eV
energy without entropy = -417.96775886 energy(sigma->0) = -417.96798232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7313
total energy-change (2. order) :-0.3210820E-03 (-0.1842427E-05)
number of electron 674.0000011 magnetization 0.0206845
augmentation part 200.2254439 magnetization 0.0234131
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.119563 electrons x Angstroem
Tr[quadrupol] -14240.799577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction -7.379457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30917E-02 rms(broyden)= 0.30914E-02
rms(prec ) = 0.42642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
24.2829 12.0040 3.0314 3.0314 2.5986 1.9788 1.9788 1.5369 1.5369 1.3266
1.1451 1.1451 0.8770 0.8770 0.7829 0.7829 0.6683 0.6683 0.6775 0.6074
0.6074 0.5419 0.1052 0.4109 0.3795 0.3795 0.3225 0.3225 0.3368 0.3066
0.3066 0.2853 0.2077 0.1936 0.2654 0.2574 0.2499 0.2457 0.2457 0.1729
0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.27250749
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406230.34750842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80167381
PAW double counting = 61548.56100586 -59926.88456889
entropy T*S EENTRO = -0.00035891
eigenvalues EBANDS = -2530.17714112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96841514 eV
energy without entropy = -417.96805623 energy(sigma->0) = -417.96829550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7059
total energy-change (2. order) :-0.2619370E-03 (-0.1428356E-05)
number of electron 674.0000011 magnetization 0.0171250
augmentation part 200.2251574 magnetization 0.0156796
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.123949 electrons x Angstroem
Tr[quadrupol] -14240.711914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -9.499196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32628E-02 rms(broyden)= 0.32626E-02
rms(prec ) = 0.47710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
24.3043 12.0514 2.9526 2.9526 2.6447 2.6447 1.5372 1.5372 1.5364 1.5364
1.2235 1.0703 1.0703 0.8527 0.8527 0.8657 0.6682 0.6682 0.6460 0.6460
0.5896 0.5896 0.5272 0.1052 0.3919 0.3919 0.3225 0.3225 0.3625 0.3223
0.3060 0.3060 0.2077 0.1936 0.2752 0.2646 0.2575 0.2490 0.2471 0.2436
0.1729 0.1672 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.15273740
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406230.84574346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80353389
PAW double counting = 61548.10623367 -59926.42850448
entropy T*S EENTRO = -0.00035758
eigenvalues EBANDS = -2527.56255157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96867707 eV
energy without entropy = -417.96831949 energy(sigma->0) = -417.96855788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6710
total energy-change (2. order) :-0.4391408E-03 (-0.7504308E-06)
number of electron 674.0000011 magnetization 0.0093315
augmentation part 200.2252417 magnetization 0.0079309
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.125552 electrons x Angstroem
Tr[quadrupol] -14240.661028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction -10.745888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12880E-02 rms(broyden)= 0.12875E-02
rms(prec ) = 0.14843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6160
24.1953 12.0362 3.8129 2.4467 2.1804 2.1804 1.5134 1.5134 1.3615 1.3615
1.0641 0.8735 0.8735 0.7059 0.7059 0.6112 0.6112 0.5490 0.4918 0.4918
0.0848 0.4002 0.3893 0.3564 0.1728 0.1650 0.1673 0.1681 0.1937 0.2077
0.3197 0.3140 0.3062 0.2805 0.2727 0.2620 0.2560 0.2518 0.2437 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.90603400
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406231.10624013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80400408
PAW double counting = 61547.65557442 -59925.97622786
entropy T*S EENTRO = -0.00034797
eigenvalues EBANDS = -2526.05788780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96911621 eV
energy without entropy = -417.96876825 energy(sigma->0) = -417.96900022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6609
total energy-change (2. order) :-0.3418573E-03 (-0.6141812E-06)
number of electron 674.0000011 magnetization 0.0049163
augmentation part 200.2254677 magnetization 0.0049679
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.126019 electrons x Angstroem
Tr[quadrupol] -14240.645936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -11.161851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10168E-02 rms(broyden)= 0.10164E-02
rms(prec ) = 0.12146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
24.1951 12.0213 3.8680 2.4954 2.1953 2.1953 1.5133 1.5133 1.5983 1.1774
1.1774 0.8717 0.8717 0.7107 0.7107 0.6015 0.6015 0.5176 0.5176 0.5670
0.0685 0.4290 0.3947 0.3644 0.3459 0.1729 0.1650 0.1674 0.1680 0.1938
0.2078 0.3222 0.3083 0.2962 0.2763 0.2763 0.2635 0.2566 0.2515 0.2433
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.49006786
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406231.27534511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80324401
PAW double counting = 61547.71659915 -59926.04169038
entropy T*S EENTRO = -0.00034642
eigenvalues EBANDS = -2525.46796222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96945807 eV
energy without entropy = -417.96911165 energy(sigma->0) = -417.96934260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5063
total energy-change (2. order) :-0.1896647E-03 (-0.1710128E-06)
number of electron 674.0000011 magnetization 0.0015257
augmentation part 200.2253871 magnetization 0.0026659
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.126212 electrons x Angstroem
Tr[quadrupol] -14240.647298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -11.178916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93074E-03 rms(broyden)= 0.93036E-03
rms(prec ) = 0.12290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
24.2221 11.9928 3.9444 2.6015 2.1256 2.0595 2.0595 1.5075 1.5075 1.1900
1.1900 0.8983 0.8983 0.7437 0.7437 0.6515 0.6515 0.5968 0.5968 0.5310
0.5310 0.0745 0.3965 0.3911 0.3529 0.1728 0.1650 0.1672 0.1681 0.1937
0.2077 0.3237 0.3207 0.3044 0.2799 0.2799 0.2657 0.2580 0.2431 0.2520
0.2520 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.47300157
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406231.42772586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80358437
PAW double counting = 61547.52181059 -59925.84610126
entropy T*S EENTRO = -0.00034793
eigenvalues EBANDS = -2525.29984425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96964774 eV
energy without entropy = -417.96929981 energy(sigma->0) = -417.96953176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4590
total energy-change (2. order) :-0.2386122E-03 (-0.1006510E-06)
number of electron 674.0000011 magnetization -0.0026746
augmentation part 200.2253010 magnetization -0.0007559
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.126477 electrons x Angstroem
Tr[quadrupol] -14240.646756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000468 eV
added-field ion interaction -11.202395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64707E-03 rms(broyden)= 0.64652E-03
rms(prec ) = 0.79950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5840
24.2367 11.9624 4.1288 2.9724 2.3128 2.0645 2.0645 1.5064 1.5064 1.2768
1.2768 0.9453 0.9453 0.8021 0.8021 0.6413 0.6413 0.6230 0.6230 0.5265
0.5265 0.0746 0.4270 0.3964 0.3743 0.3604 0.1728 0.1650 0.1672 0.1681
0.1937 0.2077 0.3223 0.3175 0.3046 0.2789 0.2789 0.2655 0.2578 0.2430
0.2517 0.2517 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.44951975
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406231.56870249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80389323
PAW double counting = 61547.41922281 -59925.74318052
entropy T*S EENTRO = -0.00034460
eigenvalues EBANDS = -2525.13626956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96988635 eV
energy without entropy = -417.96954175 energy(sigma->0) = -417.96977148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5176
total energy-change (2. order) :-0.3822518E-03 (-0.1727930E-06)
number of electron 674.0000011 magnetization -0.0012247
augmentation part 200.2252339 magnetization 0.0013972
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.126567 electrons x Angstroem
Tr[quadrupol] -14240.663577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -10.832722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54409E-03 rms(broyden)= 0.54344E-03
rms(prec ) = 0.61976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5786
24.2371 11.9614 4.5102 3.1613 2.2043 2.0829 2.0829 1.5287 1.5287 1.3426
1.3426 0.9160 0.9160 0.9044 0.8559 0.6483 0.6483 0.6458 0.6458 0.5871
0.5279 0.5279 0.0763 0.4007 0.3961 0.3544 0.3544 0.1728 0.1650 0.1673
0.1682 0.1937 0.2077 0.3216 0.3088 0.3032 0.2769 0.2769 0.2642 0.2568
0.2427 0.2513 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.81919269
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406231.72735984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80407576
PAW double counting = 61547.37191332 -59925.69610513
entropy T*S EENTRO = -0.00034763
eigenvalues EBANDS = -2525.34761283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97026860 eV
energy without entropy = -417.96992097 energy(sigma->0) = -417.97015272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4654
total energy-change (2. order) :-0.3075608E-03 (-0.2228693E-06)
number of electron 674.0000011 magnetization -0.0001298
augmentation part 200.2251670 magnetization 0.0017171
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.126608 electrons x Angstroem
Tr[quadrupol] -14240.699421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -10.080741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41227E-03 rms(broyden)= 0.41143E-03
rms(prec ) = 0.49866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
20.6030 11.7690 4.1335 2.8661 2.1725 2.1725 1.5496 1.5496 1.3514 1.3514
0.9060 0.8729 0.8729 0.7228 0.7228 0.6447 0.5539 0.5539 0.0632 0.5046
0.4002 0.4002 0.3837 0.1934 0.1726 0.1650 0.1682 0.1676 0.3435 0.3280
0.3059 0.3059 0.2868 0.2802 0.2362 0.2623 0.2432 0.2535 0.2468 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.57117313
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406231.87928157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80432784
PAW double counting = 61547.41385145 -59925.73871402
entropy T*S EENTRO = -0.00034666
eigenvalues EBANDS = -2525.94756138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97057616 eV
energy without entropy = -417.97022950 energy(sigma->0) = -417.97046061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3601
total energy-change (2. order) :-0.2110687E-03 (-0.7845313E-07)
number of electron 674.0000011 magnetization -0.0006286
augmentation part 200.2251630 magnetization 0.0006750
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.126389 electrons x Angstroem
Tr[quadrupol] -14240.734587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -9.309088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45068E-03 rms(broyden)= 0.44991E-03
rms(prec ) = 0.59737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
20.7275 11.7620 4.2033 3.4041 2.2092 2.2092 1.5361 1.5361 1.3711 1.3711
1.0620 0.8666 0.8666 0.7745 0.7745 0.6743 0.5801 0.5662 0.5662 0.0632
0.4189 0.4189 0.4005 0.3791 0.1934 0.1726 0.1650 0.1680 0.1678 0.3420
0.3237 0.3035 0.3035 0.2888 0.2812 0.2365 0.2626 0.2436 0.2534 0.2469
0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.34282801
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406231.90364182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80414055
PAW double counting = 61547.48804114 -59925.81349279
entropy T*S EENTRO = -0.00034754
eigenvalues EBANDS = -2526.69428982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97078723 eV
energy without entropy = -417.97043969 energy(sigma->0) = -417.97067138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3655
total energy-change (2. order) :-0.2282298E-03 (-0.6132546E-07)
number of electron 674.0000011 magnetization -0.0008301
augmentation part 200.2251441 magnetization 0.0003124
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.126332 electrons x Angstroem
Tr[quadrupol] -14240.769565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -8.551059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29788E-03 rms(broyden)= 0.29671E-03
rms(prec ) = 0.34516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
20.7074 11.7619 4.5736 3.7811 2.2360 2.2360 1.5257 1.5257 1.5448 1.3214
1.3214 0.8757 0.8757 0.8557 0.7225 0.6793 0.6793 0.5664 0.5664 0.0642
0.4900 0.4066 0.4066 0.3816 0.3700 0.1935 0.1726 0.1650 0.1678 0.1680
0.3306 0.3239 0.3029 0.3029 0.2817 0.2817 0.2378 0.2601 0.2429 0.2553
0.2465 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.10085681
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406231.96738907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80413916
PAW double counting = 61547.49072279 -59925.81638887
entropy T*S EENTRO = -0.00034840
eigenvalues EBANDS = -2527.38858292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97101546 eV
energy without entropy = -417.97066706 energy(sigma->0) = -417.97089932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3818
total energy-change (2. order) :-0.1763828E-03 (-0.6392109E-07)
number of electron 674.0000011 magnetization -0.0013908
augmentation part 200.2251294 magnetization -0.0004381
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.126277 electrons x Angstroem
Tr[quadrupol] -14240.805077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -7.793830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23261E-03 rms(broyden)= 0.23111E-03
rms(prec ) = 0.25132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
20.6577 11.7621 5.3981 3.9154 2.2862 2.2862 1.7988 1.5365 1.5365 1.3592
1.3592 0.8801 0.8801 0.8759 0.7506 0.7149 0.7149 0.5759 0.5759 0.0648
0.5161 0.4346 0.3969 0.3969 0.3816 0.1934 0.1726 0.1650 0.1680 0.1677
0.3486 0.3239 0.3034 0.3034 0.2918 0.2771 0.2771 0.2378 0.2429 0.2600
0.2556 0.2465 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.85808666
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406232.01636110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80412460
PAW double counting = 61547.48752531 -59925.81329344
entropy T*S EENTRO = -0.00034967
eigenvalues EBANDS = -2528.09689925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97119184 eV
energy without entropy = -417.97084217 energy(sigma->0) = -417.97107528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) :-0.1427046E-03 (-0.6198959E-07)
number of electron 674.0000011 magnetization -0.0015669
augmentation part 200.2251238 magnetization -0.0006883
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.126210 electrons x Angstroem
Tr[quadrupol] -14240.840763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -7.036584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17588E-03 rms(broyden)= 0.17390E-03
rms(prec ) = 0.18698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
20.6818 11.7374 6.4069 3.9674 2.4241 2.2639 1.8729 1.5406 1.5406 1.4169
1.4169 1.0183 0.8776 0.8776 0.8715 0.7178 0.6907 0.5792 0.5792 0.5806
0.0616 0.5108 0.4166 0.4166 0.3872 0.3795 0.1934 0.1726 0.1650 0.1680
0.1678 0.3371 0.3249 0.3038 0.3038 0.2793 0.2793 0.2376 0.2656 0.2606
0.2428 0.2552 0.2466 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.61533335
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406232.04424250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80405720
PAW double counting = 61547.47460273 -59925.80033928
entropy T*S EENTRO = -0.00035006
eigenvalues EBANDS = -2528.82637102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97133455 eV
energy without entropy = -417.97098449 energy(sigma->0) = -417.97121786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.7282577E-04 (-0.3928125E-07)
number of electron 674.0000011 magnetization -0.0016333
augmentation part 200.2251185 magnetization -0.0008688
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.126150 electrons x Angstroem
Tr[quadrupol] -14240.877338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -6.280431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14817E-03 rms(broyden)= 0.14582E-03
rms(prec ) = 0.15932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
12.0257 6.3456 6.3456 3.5577 2.5498 2.1421 1.9320 1.4740 1.4740 1.1151
1.1151 0.8472 0.8472 0.7167 0.7137 0.7137 0.5685 0.5685 0.0677 0.4917
0.4917 0.1725 0.1679 0.1679 0.1649 0.4008 0.3944 0.3689 0.3318 0.3318
0.3221 0.3105 0.2871 0.2820 0.2421 0.2459 0.2479 0.2519 0.2630 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.37148650
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406232.05271518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80403279
PAW double counting = 61547.45832397 -59925.78393195
entropy T*S EENTRO = -0.00035112
eigenvalues EBANDS = -2529.57422743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97140737 eV
energy without entropy = -417.97105625 energy(sigma->0) = -417.97129033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3281
total energy-change (2. order) :-0.3723345E-04 (-0.4186689E-07)
number of electron 674.0000011 magnetization -0.0008010
augmentation part 200.2251173 magnetization -0.0001696
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.126146 electrons x Angstroem
Tr[quadrupol] -14240.914510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -5.527510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11351E-03 rms(broyden)= 0.11042E-03
rms(prec ) = 0.12297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
12.0484 7.6345 5.7332 3.6628 2.6167 2.1667 1.9516 1.6144 1.5000 1.1380
1.1380 0.9107 0.9107 0.7604 0.7604 0.6764 0.6764 0.5483 0.5483 0.0737
0.4593 0.4593 0.3991 0.1725 0.1649 0.1679 0.1679 0.3742 0.3505 0.3313
0.3190 0.3132 0.3090 0.2858 0.2814 0.2629 0.2421 0.2464 0.2464 0.2567
0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.12440723
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406232.05755208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80401602
PAW double counting = 61547.43991011 -59925.76542199
entropy T*S EENTRO = -0.00034961
eigenvalues EBANDS = -2530.32242932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97144461 eV
energy without entropy = -417.97109499 energy(sigma->0) = -417.97132807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3011
total energy-change (2. order) :-0.2526459E-04 (-0.2971142E-07)
number of electron 674.0000011 magnetization -0.0005287
augmentation part 200.2251029 magnetization -0.0001881
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.126181 electrons x Angstroem
Tr[quadrupol] -14240.951836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -4.776082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83707E-04 rms(broyden)= 0.79467E-04
rms(prec ) = 0.98200E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
12.1166 8.5817 5.4754 3.6434 2.7227 2.2109 2.0161 1.7968 1.4585 1.1435
1.1435 0.9812 0.9812 0.7938 0.7646 0.6976 0.6976 0.6133 0.5467 0.5467
0.0652 0.4656 0.4026 0.3850 0.1726 0.1675 0.1680 0.1649 0.3503 0.3354
0.3354 0.3208 0.3112 0.2841 0.2841 0.2385 0.2411 0.2470 0.2470 0.2651
0.2651 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.87583574
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406232.05687277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80402637
PAW double counting = 61547.44276885 -59925.76822810
entropy T*S EENTRO = -0.00035114
eigenvalues EBANDS = -2531.07462387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97146987 eV
energy without entropy = -417.97111873 energy(sigma->0) = -417.97135282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2777
total energy-change (2. order) :-0.1373109E-04 (-0.2054624E-07)
number of electron 674.0000011 magnetization -0.0007916
augmentation part 200.2251025 magnetization -0.0005650
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.126195 electrons x Angstroem
Tr[quadrupol] -14240.989584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -4.023575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55632E-04 rms(broyden)= 0.49032E-04
rms(prec ) = 0.58102E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
12.2285 9.2624 5.5718 3.6388 2.8403 2.1452 2.1452 1.9153 1.4557 1.1412
1.1412 1.1810 0.8828 0.8828 0.7375 0.7175 0.7175 0.6158 0.6158 0.5485
0.5485 0.0662 0.4645 0.4008 0.3808 0.1726 0.1650 0.1679 0.1679 0.2135
0.3446 0.3375 0.3220 0.3110 0.3110 0.2968 0.2763 0.2426 0.2640 0.2476
0.2518 0.2518 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62834256
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406232.05128094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80399943
PAW double counting = 61547.44670598 -59925.77217245
entropy T*S EENTRO = -0.00035026
eigenvalues EBANDS = -2531.83270295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97148360 eV
energy without entropy = -417.97113334 energy(sigma->0) = -417.97136685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2763
total energy-change (2. order) :-0.1016531E-04 (-0.2119039E-07)
number of electron 674.0000011 magnetization -0.0005323
augmentation part 200.2251116 magnetization -0.0002684
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.126192 electrons x Angstroem
Tr[quadrupol] -14241.008303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -3.646969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53595E-04 rms(broyden)= 0.46707E-04
rms(prec ) = 0.52555E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
12.2690 9.5198 5.4353 3.7537 2.9477 2.2100 2.2100 1.9084 1.4902 1.1350
1.1350 1.2739 0.9037 0.9037 0.7566 0.7423 0.7139 0.7139 0.6100 0.5456
0.5456 0.0677 0.4592 0.4082 0.4082 0.1724 0.1676 0.1679 0.1650 0.3627
0.1998 0.3478 0.3385 0.3220 0.3106 0.3043 0.2938 0.2771 0.2636 0.2418
0.2422 0.2471 0.2559 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.00494812
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406232.03877278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80393410
PAW double counting = 61547.45394952 -59925.77945779
entropy T*S EENTRO = -0.00035043
eigenvalues EBANDS = -2532.22171956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97149377 eV
energy without entropy = -417.97114334 energy(sigma->0) = -417.97137696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2540
total energy-change (2. order) :-0.6862771E-05 (-0.1072200E-07)
number of electron 674.0000011 magnetization -0.0005323
augmentation part 200.2251116 magnetization -0.0002684
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.126183 electrons x Angstroem
Tr[quadrupol] -14240.988925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -4.023183 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62873447
Ewald energy TEWEN = 356317.85534173
-Hartree energ DENC = -406232.03192597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80390572
PAW double counting = 61547.46256683 -59925.78808763
entropy T*S EENTRO = -0.00035047
eigenvalues EBANDS = -2531.85231863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97150063 eV
energy without entropy = -417.97115016 energy(sigma->0) = -417.97138381
--------------------------------------------------------------------------------------------------------
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 -73.8327 2 -73.8356 3 -73.8457 4 -73.8518 5 -73.8178
6 -73.8173 7 -73.8252 8 -73.8223 9 -73.8593 10 -73.8313
11 -73.8499 12 -73.8302 13 -73.8433 14 -73.8481 15 -73.8500
16 -73.8300 17 -74.3617 18 -74.3629 19 -74.3451 20 -74.3336
21 -74.3659 22 -74.3606 23 -74.3444 24 -74.3607 25 -74.3310
26 -74.3571 27 -74.3549 28 -74.3624 29 -74.3690 30 -74.3705
31 -74.3653 32 -74.3315 33 -74.3619 34 -74.3507 35 -74.3609
36 -74.3617 37 -74.3623 38 -74.3514 39 -74.3559 40 -74.3651
41 -74.3341 42 -74.3483 43 -74.3449 44 -74.3334 45 -74.3259
46 -74.3517 47 -74.3739 48 -74.3528 49 -73.8416 50 -73.8593
51 -73.8632 52 -73.8698 53 -74.2027 54 -73.8178 55 -73.8510
56 -73.8655 57 -73.8717 58 -73.8476 59 -73.8513 60 -73.8391
61 -73.8679 62 -73.8380 63 -73.8153 64 -73.8641 65 -40.1216
66 -39.6933 67 -39.4921 68 -40.5724 69 -76.8431 70 -77.1287
71 -76.9377 72 -75.9509 73 -95.1033
E-fermi : -0.1934 XC(G=0): -5.1156 alpha+bet : -5.3898
Fermi energy: -0.1934391588
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4683 1.00000
2 -21.4669 1.00000
3 -21.0072 1.00000
4 -20.5444 1.00000
5 -12.6398 1.00000
6 -9.7804 1.00000
7 -9.7129 1.00000
8 -9.3366 1.00000
9 -8.4373 1.00000
10 -7.9621 1.00000
11 -7.9422 1.00000
12 -7.9398 1.00000
13 -7.9358 1.00000
14 -7.9338 1.00000
15 -7.9314 1.00000
16 -7.7027 1.00000
17 -7.3074 1.00000
18 -7.2587 1.00000
19 -7.1366 1.00000
20 -7.0096 1.00000
21 -7.0058 1.00000
22 -6.9982 1.00000
23 -6.9336 1.00000
24 -6.8679 1.00000
25 -6.8653 1.00000
26 -6.8636 1.00000
27 -6.8559 1.00000
28 -6.8537 1.00000
29 -6.8499 1.00000
30 -6.8470 1.00000
31 -6.8374 1.00000
32 -6.6186 1.00000
33 -6.4029 1.00000
34 -6.4006 1.00000
35 -6.3839 1.00000
36 -6.1158 1.00000
37 -6.1132 1.00000
38 -6.1086 1.00000
39 -6.1050 1.00000
40 -6.1019 1.00000
41 -6.1000 1.00000
42 -6.0988 1.00000
43 -6.0965 1.00000
44 -6.0938 1.00000
45 -6.0888 1.00000
46 -6.0856 1.00000
47 -6.0829 1.00000
48 -6.0825 1.00000
49 -6.0774 1.00000
50 -6.0739 1.00000
51 -6.0098 1.00000
52 -6.0060 1.00000
53 -6.0016 1.00000
54 -5.9408 1.00000
55 -5.9357 1.00000
56 -5.9283 1.00000
57 -5.9275 1.00000
58 -5.9237 1.00000
59 -5.9121 1.00000
60 -5.7631 1.00000
61 -5.7580 1.00000
62 -5.7523 1.00000
63 -5.7444 1.00000
64 -5.7353 1.00000
65 -5.7217 1.00000
66 -5.6223 1.00000
67 -5.6164 1.00000
68 -5.6129 1.00000
69 -5.6113 1.00000
70 -5.6047 1.00000
71 -5.6020 1.00000
72 -5.4658 1.00000
73 -5.2815 1.00000
74 -5.2698 1.00000
75 -5.2663 1.00000
76 -5.2653 1.00000
77 -5.2609 1.00000
78 -5.2546 1.00000
79 -5.2000 1.00000
80 -5.1765 1.00000
81 -5.1716 1.00000
82 -5.1225 1.00000
83 -5.1122 1.00000
84 -5.1112 1.00000
85 -5.1030 1.00000
86 -5.0963 1.00000
87 -5.0950 1.00000
88 -5.0684 1.00000
89 -5.0674 1.00000
90 -5.0637 1.00000
91 -5.0630 1.00000
92 -5.0570 1.00000
93 -5.0523 1.00000
94 -5.0393 1.00000
95 -4.7227 1.00000
96 -4.6726 1.00000
97 -4.6608 1.00000
98 -4.6604 1.00000
99 -4.6476 1.00000
100 -4.6412 1.00000
101 -4.6211 1.00000
102 -4.6069 1.00000
103 -4.6048 1.00000
104 -4.6024 1.00000
105 -4.5995 1.00000
106 -4.5957 1.00000
107 -4.5928 1.00000
108 -4.5900 1.00000
109 -4.5871 1.00000
110 -4.5850 1.00000
111 -4.5794 1.00000
112 -4.5739 1.00000
113 -4.5077 1.00000
114 -4.4658 1.00000
115 -4.4622 1.00000
116 -4.4601 1.00000
117 -4.4560 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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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) -37.79357
E6 (eV) : -19.9933
E8 (eV) : -17.8003
% 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 391755.22954391583.11839************ -253.75775 -157.98017 117.27511
Hartree402076.15351401911.24611************ -210.36366 -137.93316 83.97450
E(xc) -2991.14082 -2991.06924 -3009.35429 -0.14088 -0.12781 0.11129
Local ************************812621.09346 461.33985 301.36199 -195.25069
n-local 304.45515 300.37459 241.82419 0.74894 1.91600 2.35927
augment 3337.35320 3339.15691 3448.98340 -0.39346 -1.50300 -0.97825
Kinetic 9876.59389 9863.02404 10141.38219 2.42643 -4.86636 -6.66475
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76777 -39.71351 -26.90585 0.02811 0.01974 -0.00975
-------------------------------------------------------------------------------------
Total -68.70123 -68.58901 -5.51972 -0.11243 0.88723 0.81673
in kB -35.59116 -35.53302 -2.85953 -0.05824 0.45963 0.42311
external pressure = -24.66 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)
-----------------------------------------------------------------------------------
10.96411 6.34929 0.04061 0.001978 0.002585 0.003559
9.58026 8.75201 0.03916 0.003179 0.000163 0.009962
8.19443 6.35199 0.06019 0.003760 -0.002000 0.007402
6.80859 8.75007 0.06113 0.001797 0.004359 0.004564
12.34858 3.94895 0.03467 0.000906 -0.000337 -0.003355
10.96599 1.54931 0.04199 -0.001064 0.003396 0.003285
9.58111 3.95017 0.04646 0.001764 -0.001090 0.003009
2.64986 1.54956 0.02965 -0.000574 0.002648 0.004021
15.12486 8.75087 0.06233 -0.001986 0.001755 0.002815
13.73695 6.35223 0.04631 -0.000688 -0.002018 0.005078
12.35013 8.75126 0.04706 0.000387 0.000079 0.003717
5.42423 6.35209 0.06119 -0.001150 -0.000279 0.003095
8.19538 1.54949 0.04482 0.001134 0.001372 0.007893
6.81116 3.95069 0.05617 -0.000688 0.000839 -0.001377
5.42255 1.54837 0.04530 0.001513 0.003744 -0.004311
4.03690 3.94929 0.04136 -0.001798 0.002468 -0.005597
12.34927 7.14517 2.33810 -0.002042 -0.004516 0.006175
10.96071 4.74179 2.34123 0.001519 -0.003652 -0.004406
9.57790 7.15000 2.34331 -0.002630 -0.004840 0.007899
13.73440 4.74427 2.32729 0.002872 -0.005374 0.006727
10.96369 9.54510 2.34325 0.000085 0.000398 -0.001643
4.03384 2.34280 2.33049 -0.001706 -0.000000 -0.001241
8.19531 9.54553 2.33779 -0.005222 -0.000916 0.004370
12.34513 2.33694 2.33053 0.002835 0.001857 0.002040
8.18891 4.74854 2.35646 -0.008515 -0.005081 0.006000
6.80193 7.14169 2.37332 -0.002827 -0.008231 0.002910
5.41999 4.74431 2.34998 -0.005575 -0.002834 0.009303
15.12476 7.14186 2.36154 -0.001794 -0.009784 0.001968
9.57948 2.33973 2.34275 -0.005876 -0.000094 0.006755
13.73405 9.54291 2.34693 -0.002444 -0.003361 0.004603
6.80750 2.34270 2.34292 -0.007139 -0.002579 0.001443
16.50854 9.53176 2.36078 -0.004303 -0.001506 0.001724
5.42191 3.12757 4.59389 -0.005348 0.000431 0.002798
4.02750 5.52899 4.60123 0.006246 0.000795 0.014908
2.62802 3.12900 4.57447 0.017050 0.001493 0.004244
12.33821 5.52989 4.58686 0.005362 -0.005968 -0.005069
6.81131 0.73962 4.60299 -0.006415 -0.012885 -0.003760
10.96120 7.93507 4.59995 -0.007148 -0.010343 -0.002407
4.02944 0.73699 4.59603 -0.008608 -0.013184 -0.010706
13.73159 7.94128 4.60405 -0.004146 -0.012299 -0.002246
9.57274 5.53288 4.60837 -0.008700 -0.012758 -0.007391
8.20035 3.13688 4.60551 -0.019849 -0.004101 -0.001779
6.79488 5.53309 4.63527 -0.009071 0.005773 0.023801
10.95462 3.13193 4.60912 -0.003060 -0.006926 -0.010821
8.19116 7.93892 4.61121 -0.007105 -0.012909 0.002142
1.25381 0.72892 4.60127 -0.007339 -0.005997 -0.007789
5.41746 7.91405 4.65837 -0.000691 -0.013863 0.003168
9.58098 0.73338 4.60556 -0.007228 -0.009393 -0.003841
6.81086 3.89089 6.90164 -0.012961 0.013421 0.003183
5.41433 1.51198 6.90033 -0.006286 -0.000203 -0.021751
4.00544 3.88524 6.84858 0.013738 0.011997 0.023427
8.19123 1.52194 6.91707 -0.018902 -0.011295 -0.005879
5.40783 6.30024 6.95201 -0.019394 0.003804 0.068120
15.10484 8.73922 6.91106 -0.002607 -0.010604 -0.014372
13.69792 6.32598 6.86589 0.008656 -0.014497 0.012224
12.33896 8.73039 6.90203 -0.005143 -0.015012 -0.010404
2.63510 1.51587 6.89668 0.004623 0.002513 -0.015738
12.33264 3.92244 6.90005 0.004055 -0.012471 -0.023464
10.95717 1.52688 6.91345 -0.007311 -0.014277 -0.010348
9.57311 3.92350 6.93920 -0.007327 -0.015189 -0.030091
9.57071 8.72395 6.90379 -0.009261 -0.012895 -0.010568
8.20109 6.32198 6.91606 -0.008865 -0.025582 0.042851
6.80887 8.73313 6.91930 -0.002744 -0.012063 -0.014022
10.95080 6.32646 6.90647 0.003765 -0.017484 -0.018760
8.75226 3.17356 9.23606 -0.040541 -0.020973 -0.030829
8.31735 5.66469 9.05162 -0.014672 0.048492 0.403553
5.60195 5.17066 9.48451 0.019660 0.074063 -0.001014
5.37142 6.73665 9.61324 -0.105473 -0.225542 -0.217479
8.33533 5.73469 10.08012 -0.004207 -0.106517 -0.165763
5.06644 5.94776 9.10948 0.166795 0.452276 0.351542
8.82230 3.26036 10.23322 -0.058923 0.039432 0.025795
6.46213 4.10127 10.33166 0.186589 -0.030538 -0.051339
7.83322 4.38937 10.83501 0.017079 0.044111 -0.382510
-----------------------------------------------------------------------------------
total drift: 0.000089 -0.000471 -0.001403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7650718742 eV
energy without entropy= -455.7647214068 energy(sigma->0) = -455.76495505
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.374 0.213 7.203 7.791
2 0.375 0.213 7.203 7.790
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.201 7.791
5 0.374 0.213 7.205 7.791
6 0.375 0.212 7.205 7.792
7 0.375 0.213 7.204 7.792
8 0.373 0.212 7.204 7.790
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.376 0.213 7.202 7.792
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.374 0.213 7.204 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.272 7.195 7.832
19 0.365 0.272 7.198 7.835
20 0.364 0.272 7.200 7.837
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.197 7.835
23 0.365 0.272 7.198 7.835
24 0.365 0.272 7.196 7.833
25 0.364 0.271 7.200 7.836
26 0.365 0.272 7.196 7.833
27 0.365 0.273 7.197 7.835
28 0.365 0.273 7.196 7.834
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 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.271 7.200 7.836
42 0.365 0.272 7.198 7.835
43 0.365 0.273 7.197 7.835
44 0.365 0.272 7.200 7.837
45 0.365 0.271 7.202 7.837
46 0.365 0.272 7.198 7.835
47 0.366 0.273 7.192 7.831
48 0.365 0.272 7.198 7.836
49 0.373 0.215 7.215 7.803
50 0.376 0.215 7.202 7.793
51 0.376 0.215 7.213 7.803
52 0.377 0.218 7.202 7.797
53 0.355 0.241 7.164 7.761
54 0.374 0.212 7.210 7.797
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 1.123 0.620 0.328 2.071
66 1.100 0.615 0.306 2.021
67 1.114 0.709 0.331 2.155
68 1.161 0.605 0.342 2.108
69 0.151 0.632 0.000 0.783
70 0.147 0.639 0.000 0.786
71 0.150 0.634 0.000 0.784
72 0.152 0.629 0.000 0.782
73 0.518 0.671 0.099 1.288
--------------------------------------------------
tot 29.29 21.36 462.23 512.88
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): 5307.494
User time (sec): 4228.980
System time (sec): 1078.514
Elapsed time (sec): 5312.229
Maximum memory used (kb): 220000.
Average memory used (kb): N/A
Minor page faults: 328124
Major page faults: 0
Voluntary context switches: 3502