./iterations/neb0_image05_iter58_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 2024.09.23 04:57:16
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- 1 2.77 4 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.159 0.911 0.002- 12 2.77 3 2.77 9 2.77 8 2.77 2 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 9 2.77 8 2.77 7 2.77 4 2.77 24 2.79 29 2.80
32 2.83
7 0.659 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 2.81
25 2.81
8 0.158 0.161 0.001- 6 2.77 2 2.77 4 2.77 16 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 6 2.77 4 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 0.159 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 9 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 31 2.80
30 2.81
14 0.409 0.412 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 0.409 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 10 2.77 14 2.77 12 2.77 5 2.78 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.080- 30 2.77 36 2.77 38 2.77 19 2.77 21 2.77 40 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 20 2.77 41 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 18 2.77 34 2.77
24 2.78 10 2.79 16 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 31 2.77 22 2.77 17 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 27 2.77 20 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 22 2.77 21 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 18 2.77 32 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 31 2.77 19 2.77 29 2.78
43 2.79 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 19 2.78 43 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 22 2.77 20 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 2.81
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 21 2.77 30 2.77 37 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 30 2.77 24 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 47 2.76 27 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 36 2.77 20 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 2.78 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 42 2.77 21 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 2.78 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 33 2.78
43 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 45 2.78 27 2.78
25 2.79 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 2.80 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 44 2.77 23 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 2.80
50 0.410 0.157 0.237- 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 50 2.76 58 2.76 35 2.76 33 2.77 34 2.78 53 2.79 49 2.80
55 2.81
52 0.660 0.158 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 54 2.81
63 2.81 43 2.81 34 2.83
54 0.907 0.910 0.238- 52 2.75 56 2.77 59 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80
51 2.81
56 0.658 0.909 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.83
58 0.908 0.408 0.237- 60 2.76 51 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.909 0.159 0.238- 58 2.76 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.659 0.409 0.239- 65 2.56 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 0.411 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 0.909 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 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 0.330 0.318- 71 1.00 60 2.56
66 0.455 0.590 0.312- 69 1.03 62 2.24
67 0.236 0.539 0.327- 70 1.01 68 1.59 53 2.78
68 0.133 0.701 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 1.01
71 0.625 0.340 0.352- 65 1.00
72 0.369 0.427 0.356-
73 0.478 0.458 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)
0.658329320 0.661333600 0.001370820
0.408403730 0.911565500 0.001325430
0.408384310 0.661609690 0.002066460
0.158504890 0.911374560 0.002097880
0.908199990 0.411330230 0.001152790
0.908462270 0.161399390 0.001422730
0.658529950 0.411454520 0.001579270
0.158364740 0.161426590 0.000985230
0.908547300 0.911450750 0.002140090
0.908282900 0.661628810 0.001568980
0.658263180 0.911489230 0.001593940
0.158504180 0.661627740 0.002102160
0.658562030 0.161420430 0.001525710
0.408662980 0.411511710 0.001907600
0.408514850 0.161313300 0.001521170
0.158491510 0.411378050 0.001375990
0.741829800 0.744179770 0.080459410
0.741764510 0.493856630 0.080558980
0.491621400 0.744687400 0.080647170
0.991788250 0.494105070 0.080069860
0.491878140 0.994162290 0.080628850
0.241876620 0.244028920 0.080172420
0.242153670 0.994194310 0.080452900
0.991848900 0.243411340 0.080191720
0.491385540 0.494553750 0.081098200
0.241675870 0.743802430 0.081679890
0.241860520 0.494093030 0.080860880
0.992335570 0.743817840 0.081272210
0.742240180 0.243687910 0.080629420
0.741870970 0.993899700 0.080775980
0.492057590 0.244007330 0.080624180
0.992696280 0.992735960 0.081256440
0.326219640 0.325704300 0.158099970
0.075424400 0.575846140 0.158379560
0.074164860 0.325869250 0.157432930
0.824962090 0.575926280 0.157862430
0.575901990 0.077001890 0.158433840
0.575487100 0.826431150 0.158327030
0.325113860 0.076732650 0.158177330
0.825066610 0.827057680 0.158471400
0.575353630 0.576229770 0.158609850
0.576321320 0.326677000 0.158519970
0.324748220 0.576282760 0.159569560
0.825050500 0.326147890 0.158631620
0.325447820 0.826812400 0.158728860
0.075166250 0.075901100 0.158373710
0.076593190 0.824190680 0.160358240
0.826048220 0.076332310 0.158537640
0.411673030 0.405277090 0.237511450
0.409646010 0.157457650 0.237461230
0.159009010 0.404715500 0.235692400
0.659609520 0.158454780 0.238072750
0.159704680 0.656219600 0.239342490
0.907409570 0.910104360 0.237867050
0.906220180 0.658787400 0.236295290
0.658365670 0.909216110 0.237544830
0.158777940 0.157875070 0.237341440
0.908168990 0.408489350 0.237443780
0.908845340 0.158966670 0.237952780
0.659183960 0.408596290 0.238801520
0.408992080 0.908570700 0.237607280
0.410537670 0.658374100 0.238037390
0.159412490 0.909491340 0.238154600
0.658353030 0.658868110 0.237687040
0.623664480 0.330303830 0.317973250
0.454836420 0.589835300 0.311648220
0.235839930 0.538514320 0.326629220
0.132861470 0.701319290 0.331072000
0.452836070 0.597302900 0.346849420
0.147115060 0.619454610 0.313822810
0.625082830 0.339783290 0.352285600
0.369130170 0.427142430 0.355876410
0.477926970 0.457518330 0.373182410
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)
0.65832932 0.66133360 0.00137082
0.40840373 0.91156550 0.00132543
0.40838431 0.66160969 0.00206646
0.15850489 0.91137456 0.00209788
0.90819999 0.41133023 0.00115279
0.90846227 0.16139939 0.00142273
0.65852995 0.41145452 0.00157927
0.15836474 0.16142659 0.00098523
0.90854730 0.91145075 0.00214009
0.90828290 0.66162881 0.00156898
0.65826318 0.91148923 0.00159394
0.15850418 0.66162774 0.00210216
0.65856203 0.16142043 0.00152571
0.40866298 0.41151171 0.00190760
0.40851485 0.16131330 0.00152117
0.15849151 0.41137805 0.00137599
0.74182980 0.74417977 0.08045941
0.74176451 0.49385663 0.08055898
0.49162140 0.74468740 0.08064717
0.99178825 0.49410507 0.08006986
0.49187814 0.99416229 0.08062885
0.24187662 0.24402892 0.08017242
0.24215367 0.99419431 0.08045290
0.99184890 0.24341134 0.08019172
0.49138554 0.49455375 0.08109820
0.24167587 0.74380243 0.08167989
0.24186052 0.49409303 0.08086088
0.99233557 0.74381784 0.08127221
0.74224018 0.24368791 0.08062942
0.74187097 0.99389970 0.08077598
0.49205759 0.24400733 0.08062418
0.99269628 0.99273596 0.08125644
0.32621964 0.32570430 0.15809997
0.07542440 0.57584614 0.15837956
0.07416486 0.32586925 0.15743293
0.82496209 0.57592628 0.15786243
0.57590199 0.07700189 0.15843384
0.57548710 0.82643115 0.15832703
0.32511386 0.07673265 0.15817733
0.82506661 0.82705768 0.15847140
0.57535363 0.57622977 0.15860985
0.57632132 0.32667700 0.15851997
0.32474822 0.57628276 0.15956956
0.82505050 0.32614789 0.15863162
0.32544782 0.82681240 0.15872886
0.07516625 0.07590110 0.15837371
0.07659319 0.82419068 0.16035824
0.82604822 0.07633231 0.15853764
0.41167303 0.40527709 0.23751145
0.40964601 0.15745765 0.23746123
0.15900901 0.40471550 0.23569240
0.65960952 0.15845478 0.23807275
0.15970468 0.65621960 0.23934249
0.90740957 0.91010436 0.23786705
0.90622018 0.65878740 0.23629529
0.65836567 0.90921611 0.23754483
0.15877794 0.15787507 0.23734144
0.90816899 0.40848935 0.23744378
0.90884534 0.15896667 0.23795278
0.65918396 0.40859629 0.23880152
0.40899208 0.90857070 0.23760728
0.41053767 0.65837410 0.23803739
0.15941249 0.90949134 0.23815460
0.65835303 0.65886811 0.23768704
0.62366448 0.33030383 0.31797325
0.45483642 0.58983530 0.31164822
0.23583993 0.53851432 0.32662922
0.13286147 0.70131929 0.33107200
0.45283607 0.59730290 0.34684942
0.14711506 0.61945461 0.31382281
0.62508283 0.33978329 0.35228560
0.36913017 0.42714243 0.35587641
0.47792697 0.45751833 0.37318241
position of ions in cartesian coordinates (Angst):
10.96489910 6.34981834 0.03982563
9.58114717 8.75242892 0.03850694
8.19531467 6.35246922 0.06003565
6.80948566 8.75059560 0.06094848
12.34930898 3.94940199 0.03349133
10.96673808 1.54968205 0.04133374
9.58193162 3.95059537 0.04588160
2.65063379 1.54994321 0.02862331
15.12555198 8.75132714 0.06217478
13.73774551 6.35265280 0.04558266
12.35089069 8.75169661 0.04630780
5.42501912 6.35264253 0.06107282
8.19623615 1.54988406 0.04432556
6.81199895 3.95114448 0.05542038
5.42339461 1.54885545 0.04419366
4.03763235 3.94986114 0.03997583
12.34991392 7.14526881 2.33754003
10.96153659 4.74178219 2.34043278
9.57869284 7.15014284 2.34299491
13.73490160 4.74416759 2.32622266
10.96449053 9.54548497 2.34246267
4.03442328 2.34305245 2.32920228
8.19599821 9.54579241 2.33735090
12.34586620 2.33712273 2.32976299
8.18947485 4.74847561 2.35609842
6.80266637 7.14164577 2.37299792
5.42046233 4.74405199 2.34920370
15.12523959 7.14179373 2.36115383
9.58001285 2.33977823 2.34247923
13.73467997 9.54296370 2.34673715
6.80803459 2.34284515 2.34232700
16.50910356 9.53179001 2.36069568
5.42228905 3.12726155 4.59318567
4.02839615 5.52900741 4.60130843
2.62869771 3.12884532 4.57380654
12.33888859 5.52977688 4.58628456
6.81182285 0.73933642 4.60288540
10.96164561 7.93500840 4.59978231
4.02986782 0.73675130 4.59543316
13.73218141 7.94102405 4.60397660
9.57318735 5.53269085 4.60799891
8.20053307 3.13660096 4.60538768
6.79504438 5.53319964 4.63588080
10.95523511 3.13152069 4.60863138
8.19159897 7.93866898 4.61145644
1.25411442 0.72876714 4.60113847
5.41803961 7.91349644 4.65879386
9.58145689 0.73290742 4.60590104
6.81080977 3.89128255 6.90028080
5.41456207 1.51183529 6.89882179
4.00643632 3.88589042 6.84743301
8.19140964 1.52140927 6.91658792
5.40834920 6.30071608 6.95347693
15.10547444 8.73839973 6.91061184
13.69912514 6.32537090 6.86494842
12.33942607 8.72987117 6.90125057
2.63552722 1.51584316 6.89534160
12.33321701 3.92212518 6.89831482
10.95749948 1.52632420 6.91310250
9.57333811 3.92315197 6.93776045
9.57106862 8.72367424 6.90306489
8.20125242 6.32140259 6.91556063
6.80910860 8.73251380 6.91896586
10.95149465 6.32614584 6.90538212
8.74552701 3.17142410 9.23789027
8.31244684 5.66332484 9.05413288
5.59995980 5.17056460 9.48936709
5.36074907 6.73374238 9.61844057
8.33166542 5.73502527 10.07681269
5.06496453 5.94771571 9.11730997
8.81380102 3.26244147 10.23474684
6.46035079 4.10122340 10.33906854
7.83495710 4.39287869 10.84184960
--------------------------------------------------------------------------------------------------------
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 4543 (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) : 0.4230617E+04 (-0.2539242E+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 236,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14240.759696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007324 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65970741
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406761.43385029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12054847
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00168186
eigenvalues EBANDS = 2477.56464985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.61687473 eV
energy without entropy = 4230.61855659 energy(sigma->0) = 4230.61743535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4335350E+04 (-0.3931025E+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 236,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14240.759696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007324 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65970741
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406761.43385029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12054847
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00240192
eigenvalues EBANDS = -1857.78420835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.73270354 eV
energy without entropy = -104.73030161 energy(sigma->0) = -104.73190290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3221606E+03 (-0.3016330E+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 236,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14240.759696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007324 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65970741
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406761.43385029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12054847
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00795840
eigenvalues EBANDS = -2179.95512631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.89326116 eV
energy without entropy = -426.90121957 energy(sigma->0) = -426.89591396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8489293E+01 (-0.8382369E+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 236,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14240.759696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007324 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65970741
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406761.43385029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12054847
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01137642
eigenvalues EBANDS = -2188.44783687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.38255371 eV
energy without entropy = -435.39393013 energy(sigma->0) = -435.38634585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.3024687E+00 (-0.3013544E+00)
number of electron 674.0000010 magnetization 69.7822550
augmentation part 188.6815088 magnetization 54.6322113
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14240.759696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99114E+01 rms(broyden)= 0.99111E+01
rms(prec ) = 0.99783E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65970741
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406761.43385029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12054847
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01172180
eigenvalues EBANDS = -2188.75065100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.68502246 eV
energy without entropy = -435.69674426 energy(sigma->0) = -435.68892973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) : 0.5691239E+02 (-0.1144727E+02)
number of electron 674.0000011 magnetization 66.4045346
augmentation part 198.5248783 magnetization 48.0925539
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.044845 electrons x Angstroem
Tr[quadrupol] -14231.816758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 0.226175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67203E+01 rms(broyden)= 0.67201E+01
rms(prec ) = 0.69020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87849913
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406034.85917955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.60990286
PAW double counting = 52055.02463911 -50346.19095630
entropy T*S EENTRO = 0.00376535
eigenvalues EBANDS = -2776.09488403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.77263598 eV
energy without entropy = -378.77640133 energy(sigma->0) = -378.77389110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9876
total energy-change (2. order) :-0.1148439E+03 (-0.1557981E+02)
number of electron 674.0000010 magnetization 63.2788428
augmentation part 194.6131445 magnetization 52.7790632
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.491504 electrons x Angstroem
Tr[quadrupol] -14255.998690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007067 eV
added-field ion interaction -11.277670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89128E+01 rms(broyden)= 0.89126E+01
rms(prec ) = 0.99151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
1.4210 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.36764560
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406857.34105286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.75794706
PAW double counting = 57242.86648473 -55580.45916161
entropy T*S EENTRO = -0.00540642
eigenvalues EBANDS = -1996.65858184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.61654790 eV
energy without entropy = -493.61114149 energy(sigma->0) = -493.61474576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9776
total energy-change (2. order) : 0.1109081E+03 (-0.5702639E+01)
number of electron 674.0000010 magnetization 61.1638935
augmentation part 201.5895007 magnetization 46.4178852
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.195269 electrons x Angstroem
Tr[quadrupol] -14243.333991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001115 eV
added-field ion interaction 3.897880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30639E+01 rms(broyden)= 0.30636E+01
rms(prec ) = 0.35715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9560
1.9187 0.6289 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.54914736
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406254.97394893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.04691866
PAW double counting = 60425.47499357 -58797.76369452
entropy T*S EENTRO = 0.01043676
eigenvalues EBANDS = -2473.90788544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70845509 eV
energy without entropy = -382.71889185 energy(sigma->0) = -382.71193401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) :-0.1288702E+03 (-0.4633767E+01)
number of electron 674.0000011 magnetization 59.4659653
augmentation part 196.9109909 magnetization 46.9583642
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.262412 electrons x Angstroem
Tr[quadrupol] -14238.568054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.311373 eV
added-field ion interaction -35.921589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87460E+01 rms(broyden)= 0.87458E+01
rms(prec ) = 0.12088E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8326
2.1480 0.7297 0.3163 0.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.41942132
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406208.77866897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.98146211
PAW double counting = 61297.39438371 -59673.39327488
entropy T*S EENTRO = -0.00899852
eigenvalues EBANDS = -2604.04853832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -511.57863613 eV
energy without entropy = -511.56963761 energy(sigma->0) = -511.57563662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) : 0.1272663E+03 (-0.2871955E+01)
number of electron 674.0000010 magnetization 58.1708257
augmentation part 201.3827185 magnetization 40.6072185
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.588244 electrons x Angstroem
Tr[quadrupol] -14245.042502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010123 eV
added-field ion interaction 11.742298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33354E+01 rms(broyden)= 0.33350E+01
rms(prec ) = 0.37990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
2.2113 0.7672 0.3818 0.2882 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.38455814
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406319.31015226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.24583724
PAW double counting = 62007.19973978 -60389.65059153
entropy T*S EENTRO = 0.00389864
eigenvalues EBANDS = -2412.04123877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.31237132 eV
energy without entropy = -384.31626996 energy(sigma->0) = -384.31367087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9771
total energy-change (2. order) : 0.8658043E+01 (-0.6038319E+00)
number of electron 674.0000011 magnetization 57.3538155
augmentation part 201.2333863 magnetization 40.5372361
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.134641 electrons x Angstroem
Tr[quadrupol] -14244.471505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction -3.089379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16779E+01 rms(broyden)= 0.16778E+01
rms(prec ) = 0.18792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
2.0113 0.7392 0.7392 0.3169 0.3169 0.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56247382
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406331.23265655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.21436511
PAW double counting = 62235.89598341 -60619.44627334
entropy T*S EENTRO = 0.00389671
eigenvalues EBANDS = -2373.50769493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.65432833 eV
energy without entropy = -375.65822503 energy(sigma->0) = -375.65562723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) :-0.4480959E+01 (-0.4864531E+00)
number of electron 674.0000011 magnetization 55.9729036
augmentation part 200.9290049 magnetization 39.5988859
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.236630 electrons x Angstroem
Tr[quadrupol] -14243.378058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001638 eV
added-field ion interaction -4.723508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13572E+01 rms(broyden)= 0.13571E+01
rms(prec ) = 0.14484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
2.0140 0.7789 0.7789 0.5451 0.3153 0.3153 0.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.92723734
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406317.47000548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19912200
PAW double counting = 61784.95379632 -60162.12106497
entropy T*S EENTRO = -0.00616727
eigenvalues EBANDS = -2393.47378291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.13528753 eV
energy without entropy = -380.12912026 energy(sigma->0) = -380.13323177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) :-0.2741945E+01 (-0.1602148E+00)
number of electron 674.0000011 magnetization 53.9667706
augmentation part 200.7467518 magnetization 38.2881388
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.129860 electrons x Angstroem
Tr[quadrupol] -14244.221223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction -1.817311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13378E+01 rms(broyden)= 0.13378E+01
rms(prec ) = 0.14188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
2.1126 1.0574 0.6569 0.6569 0.3428 0.3428 0.1050 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83457870
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406344.58946113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.09939184
PAW double counting = 61826.79027499 -60203.69672100
entropy T*S EENTRO = -0.00631968
eigenvalues EBANDS = -2370.16455364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87723247 eV
energy without entropy = -382.87091279 energy(sigma->0) = -382.87512591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10027
total energy-change (2. order) :-0.4528234E+00 (-0.5127759E-01)
number of electron 674.0000011 magnetization 51.8083574
augmentation part 200.5595240 magnetization 35.8341800
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.118021 electrons x Angstroem
Tr[quadrupol] -14245.574505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction -0.595241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93751E+00 rms(broyden)= 0.93749E+00
rms(prec ) = 0.96502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6929
2.1662 1.1110 0.7001 0.7001 0.5736 0.3170 0.3170 0.1050 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05673500
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406389.07600162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.17493954
PAW double counting = 62020.42602177 -60399.13045115
entropy T*S EENTRO = -0.00997737
eigenvalues EBANDS = -2324.62689947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33005585 eV
energy without entropy = -383.32007848 energy(sigma->0) = -383.32673006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10384
total energy-change (2. order) :-0.2993845E+01 (-0.5451389E-01)
number of electron 674.0000011 magnetization 48.0467263
augmentation part 200.4838182 magnetization 32.3791820
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.129339 electrons x Angstroem
Tr[quadrupol] -14246.580923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000489 eV
added-field ion interaction 0.505377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88217E+00 rms(broyden)= 0.88215E+00
rms(prec ) = 0.91600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6989
2.1682 1.1250 1.1250 0.6400 0.6400 0.1050 0.3208 0.3208 0.3279 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15727056
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406420.09259377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.00981500
PAW double counting = 62058.87211067 -60438.33955065
entropy T*S EENTRO = -0.00537357
eigenvalues EBANDS = -2294.78115663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.32390094 eV
energy without entropy = -386.31852737 energy(sigma->0) = -386.32210975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11455
total energy-change (2. order) :-0.4874090E+01 (-0.1245062E+00)
number of electron 674.0000010 magnetization 43.4729158
augmentation part 200.3677281 magnetization 28.6824724
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.149363 electrons x Angstroem
Tr[quadrupol] -14247.718578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000653 eV
added-field ion interaction 1.029259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78676E+00 rms(broyden)= 0.78674E+00
rms(prec ) = 0.84102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7613
2.0789 2.0789 1.1716 0.5855 0.5855 0.6403 0.1050 0.3253 0.3253 0.2662
0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68098911
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406456.94027535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.17250441
PAW double counting = 61948.27815536 -60327.35970418
entropy T*S EENTRO = -0.00514674
eigenvalues EBANDS = -2260.88009095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.19799089 eV
energy without entropy = -391.19284415 energy(sigma->0) = -391.19627531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12020
total energy-change (2. order) :-0.5592733E+01 (-0.2061977E+00)
number of electron 674.0000010 magnetization 37.0428443
augmentation part 200.2059392 magnetization 23.3854454
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.206232 electrons x Angstroem
Tr[quadrupol] -14248.255632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction -6.578006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64184E+00 rms(broyden)= 0.64182E+00
rms(prec ) = 0.68190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8663
2.9993 2.6589 1.1069 0.7916 0.6273 0.6273 0.1050 0.3253 0.3253 0.3638
0.2556 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.07313258
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406486.09248280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.86317559
PAW double counting = 61711.63824000 -60088.88837406
entropy T*S EENTRO = -0.01404064
eigenvalues EBANDS = -2228.22595149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.79072339 eV
energy without entropy = -396.77668275 energy(sigma->0) = -396.78604318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12639
total energy-change (2. order) :-0.6312629E+01 (-0.3568651E+00)
number of electron 674.0000010 magnetization 34.8931220
augmentation part 200.0922347 magnetization 23.6729583
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.240548 electrons x Angstroem
Tr[quadrupol] -14248.963170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001693 eV
added-field ion interaction -11.261051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69779E+00 rms(broyden)= 0.69778E+00
rms(prec ) = 0.72026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
3.8010 2.4680 1.0201 0.9220 0.6108 0.6108 0.1050 0.4034 0.3416 0.3416
0.3025 0.2545 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.38963910
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406507.37531892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.22344920
PAW double counting = 61444.48079618 -59819.50760638
entropy T*S EENTRO = -0.01954529
eigenvalues EBANDS = -2207.15034366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.10335232 eV
energy without entropy = -403.08380702 energy(sigma->0) = -403.09683722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10980
total energy-change (2. order) :-0.1395051E+01 (-0.5131633E-01)
number of electron 674.0000010 magnetization 31.9257280
augmentation part 200.0659877 magnetization 21.5973289
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.258332 electrons x Angstroem
Tr[quadrupol] -14249.015020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001952 eV
added-field ion interaction -13.635162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66713E+00 rms(broyden)= 0.66712E+00
rms(prec ) = 0.69051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8860
4.3884 2.4141 1.0018 1.0018 0.6068 0.6068 0.4751 0.4751 0.1050 0.3151
0.3151 0.2701 0.2093 0.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01526920
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406507.64226064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.43605139
PAW double counting = 61415.71621854 -59790.56804377
entropy T*S EENTRO = -0.01400147
eigenvalues EBANDS = -2205.29721416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.49840347 eV
energy without entropy = -404.48440200 energy(sigma->0) = -404.49373632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11538
total energy-change (2. order) :-0.2431831E+01 (-0.7860819E-01)
number of electron 674.0000010 magnetization 25.1591877
augmentation part 200.0331948 magnetization 15.7466317
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.266635 electrons x Angstroem
Tr[quadrupol] -14249.123659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002080 eV
added-field ion interaction -13.277846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61015E+00 rms(broyden)= 0.61014E+00
rms(prec ) = 0.63945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0479
6.6448 2.2623 1.1235 1.1235 0.8904 0.6645 0.6645 0.5819 0.3505 0.3227
0.3227 0.1050 0.2565 0.2079 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.37245743
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406502.77274004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.61600357
PAW double counting = 61402.19516720 -59777.05148050
entropy T*S EENTRO = -0.00408411
eigenvalues EBANDS = -2211.14113589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.93023490 eV
energy without entropy = -406.92615079 energy(sigma->0) = -406.92887353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13359
total energy-change (2. order) :-0.3789464E+01 (-0.2419937E+00)
number of electron 674.0000010 magnetization 21.3701153
augmentation part 200.0168431 magnetization 14.5042492
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.269117 electrons x Angstroem
Tr[quadrupol] -14249.148839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002119 eV
added-field ion interaction -13.401451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57279E+00 rms(broyden)= 0.57277E+00
rms(prec ) = 0.58996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
8.5336 2.1830 1.3744 1.3744 0.9051 0.6677 0.6677 0.5922 0.1050 0.3873
0.3229 0.3229 0.2811 0.2615 0.2078 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.24881322
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406482.15877688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50095041
PAW double counting = 61399.94000868 -59775.13817326
entropy T*S EENTRO = -0.02696176
eigenvalues EBANDS = -2231.94113670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71969885 eV
energy without entropy = -410.69273710 energy(sigma->0) = -410.71071160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) :-0.1876620E+01 (-0.6066218E-01)
number of electron 674.0000010 magnetization 19.7234777
augmentation part 200.0011155 magnetization 14.8251724
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.228709 electrons x Angstroem
Tr[quadrupol] -14249.106671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction -9.342070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57917E+00 rms(broyden)= 0.57916E+00
rms(prec ) = 0.58592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
9.0695 2.1886 1.4323 1.4323 0.8689 0.6744 0.6744 0.6004 0.3904 0.3228
0.3228 0.1050 0.2573 0.2573 0.2074 0.2074 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.30878323
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406461.10530868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65863724
PAW double counting = 61404.33638737 -59779.85859174
entropy T*S EENTRO = -0.02878835
eigenvalues EBANDS = -2256.76301516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.59631864 eV
energy without entropy = -412.56753029 energy(sigma->0) = -412.58672253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.1053093E+01 (-0.1042826E-01)
number of electron 674.0000010 magnetization 18.8757001
augmentation part 200.0106236 magnetization 14.7657155
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.223143 electrons x Angstroem
Tr[quadrupol] -14248.947758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001457 eV
added-field ion interaction -8.448929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57062E+00 rms(broyden)= 0.57061E+00
rms(prec ) = 0.57499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
9.0872 2.1901 1.4330 1.4330 0.8681 0.6748 0.6748 0.6007 0.3897 0.3227
0.3227 0.1050 0.2564 0.2564 0.2057 0.2057 0.1744 0.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.20199797
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406449.87505889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56787274
PAW double counting = 61387.69341820 -59763.23291754
entropy T*S EENTRO = -0.02291387
eigenvalues EBANDS = -2268.83738789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64941183 eV
energy without entropy = -413.62649797 energy(sigma->0) = -413.64177388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10441
total energy-change (2. order) :-0.4040704E+00 (-0.3504449E-02)
number of electron 674.0000010 magnetization 17.2927105
augmentation part 200.0164049 magnetization 13.5603447
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.223939 electrons x Angstroem
Tr[quadrupol] -14248.832845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001467 eV
added-field ion interaction -8.479102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56863E+00 rms(broyden)= 0.56863E+00
rms(prec ) = 0.57373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
9.3672 2.2000 1.4303 1.4303 0.8882 0.6755 0.6755 0.6028 0.3940 0.3940
0.3900 0.3228 0.3228 0.1050 0.2752 0.2635 0.2078 0.1965 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.17181384
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406444.50792663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16058220
PAW double counting = 61370.89384622 -59746.35991372
entropy T*S EENTRO = -0.01967710
eigenvalues EBANDS = -2274.24778451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05348226 eV
energy without entropy = -414.03380516 energy(sigma->0) = -414.04692323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.2798507E+00 (-0.4583745E-02)
number of electron 674.0000010 magnetization 14.0756271
augmentation part 200.0133857 magnetization 11.0227672
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.221602 electrons x Angstroem
Tr[quadrupol] -14248.687442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001437 eV
added-field ion interaction -8.390588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57173E+00 rms(broyden)= 0.57173E+00
rms(prec ) = 0.57747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
10.3850 2.2015 1.3906 1.3906 0.9442 0.9442 0.9414 0.6688 0.6688 0.6140
0.4128 0.1050 0.3245 0.3245 0.2935 0.2935 0.2528 0.2079 0.1932 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.26035843
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406436.91654449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86361060
PAW double counting = 61351.78742352 -59727.20313025
entropy T*S EENTRO = -0.01160109
eigenvalues EBANDS = -2281.96902715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33333299 eV
energy without entropy = -414.32173190 energy(sigma->0) = -414.32946596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12128
total energy-change (2. order) :-0.4459900E+00 (-0.1180718E-01)
number of electron 674.0000010 magnetization 9.9610608
augmentation part 200.0148635 magnetization 7.9356646
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.203780 electrons x Angstroem
Tr[quadrupol] -14248.426458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001215 eV
added-field ion interaction -7.715805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52116E+00 rms(broyden)= 0.52115E+00
rms(prec ) = 0.52570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
12.2606 2.1697 1.6498 1.6498 1.2179 1.2179 0.8515 0.6717 0.6717 0.6136
0.5050 0.1050 0.3231 0.3231 0.3565 0.3389 0.2536 0.2536 0.2079 0.1938
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.93536306
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406422.73565809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36096798
PAW double counting = 61332.29190785 -59707.76600567
entropy T*S EENTRO = 0.00774800
eigenvalues EBANDS = -2296.72922353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77932296 eV
energy without entropy = -414.78707096 energy(sigma->0) = -414.78190563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12083
total energy-change (2. order) :-0.4409010E+00 (-0.1069753E-01)
number of electron 674.0000010 magnetization 7.3920037
augmentation part 200.0290850 magnetization 5.9052452
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.166220 electrons x Angstroem
Tr[quadrupol] -14247.901322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000808 eV
added-field ion interaction -4.805848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39922E+00 rms(broyden)= 0.39922E+00
rms(prec ) = 0.41014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3115
14.2402 2.1034 1.8220 1.8220 1.2879 1.2879 0.7091 0.7091 0.7173 0.6211
0.6211 0.4566 0.1050 0.3231 0.3231 0.3564 0.2863 0.2584 0.2354 0.2078
0.1937 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.84572717
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406398.82451514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77911566
PAW double counting = 61331.97946584 -59707.72409519
entropy T*S EENTRO = 0.01183190
eigenvalues EBANDS = -2323.14333170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22022401 eV
energy without entropy = -415.23205591 energy(sigma->0) = -415.22416798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11597
total energy-change (2. order) :-0.2597433E+00 (-0.5613486E-02)
number of electron 674.0000010 magnetization 6.4760699
augmentation part 200.0541785 magnetization 5.4031564
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.142495 electrons x Angstroem
Tr[quadrupol] -14247.323656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000594 eV
added-field ion interaction -2.844435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35902E+00 rms(broyden)= 0.35901E+00
rms(prec ) = 0.37653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
16.0130 2.0079 1.8322 1.8322 1.4651 1.4651 0.8404 0.8404 0.7239 0.6429
0.6429 0.5097 0.3660 0.3234 0.3234 0.1050 0.3017 0.2640 0.2528 0.2079
0.1940 0.1833 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80735423
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406373.08846435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30783458
PAW double counting = 61369.07997134 -59745.33973910
entropy T*S EENTRO = 0.00818616
eigenvalues EBANDS = -2350.11068757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47996727 eV
energy without entropy = -415.48815342 energy(sigma->0) = -415.48269599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10931
total energy-change (2. order) :-0.5151049E+00 (-0.4192813E-02)
number of electron 674.0000010 magnetization 5.9893674
augmentation part 200.0973055 magnetization 4.9730274
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.138310 electrons x Angstroem
Tr[quadrupol] -14246.457559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000560 eV
added-field ion interaction -3.173555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24893E+00 rms(broyden)= 0.24892E+00
rms(prec ) = 0.26623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
18.8261 2.0677 2.0677 1.8252 1.6809 1.6809 0.9420 0.9420 0.6511 0.6511
0.6875 0.5864 0.4648 0.1050 0.3693 0.3234 0.3234 0.3122 0.2568 0.2497
0.2078 0.1937 0.1671 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47826817
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406343.13765117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54689346
PAW double counting = 61438.39565160 -59815.39595829
entropy T*S EENTRO = 0.00733750
eigenvalues EBANDS = -2378.74519088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99507216 eV
energy without entropy = -416.00240967 energy(sigma->0) = -415.99751800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.5628187E+00 (-0.3903252E-02)
number of electron 674.0000010 magnetization 4.8692324
augmentation part 200.1550957 magnetization 3.8679826
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.115375 electrons x Angstroem
Tr[quadrupol] -14245.713109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction -1.270359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19955E+00 rms(broyden)= 0.19955E+00
rms(prec ) = 0.21099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
20.6640 2.1599 2.1599 1.9515 1.9515 1.5231 0.9812 0.9812 0.6632 0.6632
0.6370 0.6370 0.5560 0.1050 0.3934 0.3234 0.3234 0.3305 0.3002 0.2581
0.2476 0.2078 0.1937 0.1672 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.38163428
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406311.85764712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73574090
PAW double counting = 61502.91831009 -59880.68822466
entropy T*S EENTRO = 0.00749399
eigenvalues EBANDS = -2410.91077580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55789087 eV
energy without entropy = -416.56538486 energy(sigma->0) = -416.56038886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10417
total energy-change (2. order) :-0.2967482E+00 (-0.2066075E-02)
number of electron 674.0000010 magnetization 3.9215776
augmentation part 200.1921171 magnetization 3.1220121
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.093092 electrons x Angstroem
Tr[quadrupol] -14245.070060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction -0.469510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14440E+00 rms(broyden)= 0.14440E+00
rms(prec ) = 0.15126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
21.5776 2.1066 2.1066 2.1059 2.1059 1.4856 0.9967 0.9967 0.6788 0.6788
0.6805 0.6805 0.5818 0.4432 0.1050 0.3235 0.3235 0.3549 0.3094 0.2648
0.2547 0.2484 0.2078 0.1937 0.1671 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18262001
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406287.86127596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23969210
PAW double counting = 61532.44453292 -59910.68975354
entropy T*S EENTRO = 0.00579832
eigenvalues EBANDS = -2435.03183041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85463912 eV
energy without entropy = -416.86043743 energy(sigma->0) = -416.85657189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) :-0.1900750E+00 (-0.1266881E-02)
number of electron 674.0000010 magnetization 3.0585929
augmentation part 200.2177141 magnetization 2.4596669
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.043553 electrons x Angstroem
Tr[quadrupol] -14244.532598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -1.908973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11555E+00 rms(broyden)= 0.11554E+00
rms(prec ) = 0.12423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
22.2240 2.3860 2.3860 1.9197 1.9197 1.4581 1.0045 1.0045 0.7799 0.7799
0.6633 0.6633 0.5872 0.4936 0.1050 0.3738 0.3235 0.3235 0.3209 0.2993
0.2571 0.2496 0.2078 0.1941 0.1941 0.1672 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74335514
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406271.81631047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92975610
PAW double counting = 61544.88971761 -59923.39459361
entropy T*S EENTRO = 0.00369022
eigenvalues EBANDS = -2449.25590659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04471416 eV
energy without entropy = -417.04840438 energy(sigma->0) = -417.04594423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10543
total energy-change (2. order) :-0.1054460E+00 (-0.9162175E-03)
number of electron 674.0000010 magnetization 2.1714336
augmentation part 200.2363381 magnetization 1.7547305
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.013697 electrons x Angstroem
Tr[quadrupol] -14244.157555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.845554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84104E-01 rms(broyden)= 0.84102E-01
rms(prec ) = 0.89536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
22.5732 2.5252 2.5252 1.8364 1.8364 1.4556 1.0670 1.0670 0.8126 0.8126
0.6587 0.6587 0.5642 0.5642 0.4361 0.1050 0.3235 0.3235 0.3535 0.3084
0.2759 0.2570 0.2473 0.2078 0.1937 0.1671 0.1717 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80682338
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406258.41734040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72566382
PAW double counting = 61556.98978579 -59935.72262273
entropy T*S EENTRO = 0.00150722
eigenvalues EBANDS = -2463.38955467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15016015 eV
energy without entropy = -417.15166737 energy(sigma->0) = -417.15066256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10742
total energy-change (2. order) :-0.1077695E+00 (-0.7736813E-03)
number of electron 674.0000010 magnetization 1.5550029
augmentation part 200.2461963 magnetization 1.3270691
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.012278 electrons x Angstroem
Tr[quadrupol] -14243.652594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.831202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78685E-01 rms(broyden)= 0.78682E-01
rms(prec ) = 0.85022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
22.8518 2.6287 2.6287 1.6196 1.6196 1.6105 1.2544 1.2544 0.7734 0.7734
0.6610 0.6610 0.6799 0.6139 0.6139 0.1050 0.3904 0.3234 0.3234 0.3468
0.3087 0.2685 0.2563 0.2495 0.2078 0.1937 0.1731 0.1672 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82117713
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406243.60458835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54201952
PAW double counting = 61563.40437878 -59942.26977787
entropy T*S EENTRO = -0.00046455
eigenvalues EBANDS = -2478.00625180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25792969 eV
energy without entropy = -417.25746514 energy(sigma->0) = -417.25777484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10887
total energy-change (2. order) :-0.7467522E-01 (-0.7081427E-03)
number of electron 674.0000010 magnetization 0.7136108
augmentation part 200.2391726 magnetization 0.6127484
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.018846 electrons x Angstroem
Tr[quadrupol] -14243.279045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.275893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57930E-01 rms(broyden)= 0.57929E-01
rms(prec ) = 0.60897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
23.4571 2.8059 2.8059 1.9781 1.4587 1.4587 1.1616 1.1616 1.1465 0.8154
0.8154 0.6646 0.6646 0.5899 0.5899 0.4844 0.1050 0.3233 0.3233 0.3652
0.3333 0.3075 0.2630 0.2544 0.2488 0.2078 0.1937 0.1730 0.1672 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.37647963
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406233.73208894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47348546
PAW double counting = 61546.70853289 -59925.35096528
entropy T*S EENTRO = -0.00055615
eigenvalues EBANDS = -2487.66306998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33260492 eV
energy without entropy = -417.33204877 energy(sigma->0) = -417.33241953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11274
total energy-change (2. order) :-0.8838666E-01 (-0.8994265E-03)
number of electron 674.0000010 magnetization -0.1394321
augmentation part 200.2353518 magnetization -0.0699712
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.017331 electrons x Angstroem
Tr[quadrupol] -14242.843630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.121572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54379E-01 rms(broyden)= 0.54377E-01
rms(prec ) = 0.56652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
24.0669 2.9573 2.9573 1.9834 1.5967 1.5967 1.6616 1.0677 1.0677 0.8435
0.8435 0.6642 0.6642 0.6304 0.5808 0.5808 0.1050 0.3958 0.3234 0.3234
0.3534 0.3079 0.2927 0.2564 0.2501 0.2501 0.2078 0.1937 0.1729 0.1672
0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53080273
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406220.26927611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36690215
PAW double counting = 61536.58003159 -59915.08127080
entropy T*S EENTRO = -0.00057058
eigenvalues EBANDS = -2501.40318800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42099158 eV
energy without entropy = -417.42042100 energy(sigma->0) = -417.42080138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11595
total energy-change (2. order) :-0.8414795E-01 (-0.1070108E-02)
number of electron 674.0000010 magnetization -0.4713631
augmentation part 200.2342806 magnetization -0.2419643
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.025211 electrons x Angstroem
Tr[quadrupol] -14242.386890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.481143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72115E-01 rms(broyden)= 0.72114E-01
rms(prec ) = 0.76230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
24.2969 3.5746 2.3648 2.3648 1.6120 1.6120 1.7279 1.1395 1.1395 0.8552
0.8552 0.6631 0.6631 0.6317 0.5968 0.5968 0.4197 0.1050 0.3234 0.3234
0.3540 0.3250 0.3113 0.2602 0.2594 0.2493 0.2078 0.1937 0.2162 0.1729
0.1672 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.17122193
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406206.11580154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24861103
PAW double counting = 61536.79499655 -59915.26627740
entropy T*S EENTRO = -0.00019192
eigenvalues EBANDS = -2515.19327561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50513953 eV
energy without entropy = -417.50494761 energy(sigma->0) = -417.50507556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11173
total energy-change (2. order) :-0.4812561E-01 (-0.5520172E-03)
number of electron 674.0000010 magnetization -0.4451466
augmentation part 200.2335974 magnetization -0.1660618
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.032829 electrons x Angstroem
Tr[quadrupol] -14242.140833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.830694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60617E-01 rms(broyden)= 0.60616E-01
rms(prec ) = 0.62704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
24.3386 4.5194 2.4572 2.4572 1.6406 1.5428 1.5428 1.2870 1.2870 0.8800
0.8800 0.6655 0.6655 0.6196 0.6196 0.5995 0.5398 0.1050 0.3867 0.3234
0.3234 0.3621 0.3112 0.2941 0.2587 0.2500 0.2500 0.2078 0.1937 0.1671
0.1680 0.1731 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.82165753
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406198.83801634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18988913
PAW double counting = 61536.58807380 -59915.02164790
entropy T*S EENTRO = 0.00035106
eigenvalues EBANDS = -2522.14914987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55326514 eV
energy without entropy = -417.55361620 energy(sigma->0) = -417.55338216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11576
total energy-change (2. order) :-0.7325702E-01 (-0.6625373E-03)
number of electron 674.0000010 magnetization -0.1707066
augmentation part 200.2312433 magnetization 0.0742767
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.045714 electrons x Angstroem
Tr[quadrupol] -14241.962948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -2.412831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46550E-01 rms(broyden)= 0.46550E-01
rms(prec ) = 0.48020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
24.2202 5.0327 2.5928 2.5928 1.5326 1.5326 1.5555 1.3705 1.3705 0.9100
0.9100 0.6686 0.6686 0.6579 0.6579 0.5759 0.5759 0.4353 0.1050 0.3234
0.3234 0.3705 0.3508 0.3085 0.2837 0.2579 0.2487 0.2487 0.2078 0.1937
0.1729 0.1682 0.1672 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23949117
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406194.17991233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13069052
PAW double counting = 61533.57305879 -59911.91533524
entropy T*S EENTRO = 0.00031747
eigenvalues EBANDS = -2526.33040999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62652216 eV
energy without entropy = -417.62683964 energy(sigma->0) = -417.62662799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11768
total energy-change (2. order) :-0.4712733E-01 (-0.6295980E-03)
number of electron 674.0000010 magnetization -0.1097487
augmentation part 200.2266509 magnetization 0.0430016
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.062524 electrons x Angstroem
Tr[quadrupol] -14241.854809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -3.113569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26172E-01 rms(broyden)= 0.26171E-01
rms(prec ) = 0.26788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
24.2704 5.6826 2.6253 2.6253 1.5194 1.5194 1.5197 1.5197 1.5027 0.9323
0.9323 0.6682 0.6682 0.7448 0.7448 0.5836 0.5836 0.5896 0.1050 0.3999
0.3660 0.3234 0.3234 0.3165 0.3076 0.2700 0.2575 0.2481 0.2481 0.2078
0.1937 0.1730 0.1672 0.1683 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53869935
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406192.08240727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11241588
PAW double counting = 61530.07917460 -59908.32011471
entropy T*S EENTRO = -0.00002833
eigenvalues EBANDS = -2527.85696646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67364950 eV
energy without entropy = -417.67362117 energy(sigma->0) = -417.67364006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11361
total energy-change (2. order) :-0.6170793E-01 (-0.3965347E-03)
number of electron 674.0000010 magnetization -0.1925099
augmentation part 200.2247402 magnetization -0.0854678
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.078906 electrons x Angstroem
Tr[quadrupol] -14241.745195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction -3.693945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19198E-01 rms(broyden)= 0.19197E-01
rms(prec ) = 0.20932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5677
24.5120 7.0656 2.6560 2.6560 1.8972 1.8972 1.5054 1.5054 1.2508 0.9445
0.9445 0.8224 0.8224 0.6668 0.6668 0.6537 0.6537 0.5927 0.5110 0.1050
0.3860 0.3234 0.3234 0.3614 0.3091 0.3091 0.2685 0.2572 0.2494 0.2463
0.2078 0.1937 0.1730 0.1672 0.1683 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.95825598
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406189.43166269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05669502
PAW double counting = 61531.20794261 -59909.43593998
entropy T*S EENTRO = -0.00022051
eigenvalues EBANDS = -2529.94600528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73535742 eV
energy without entropy = -417.73513691 energy(sigma->0) = -417.73528392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11750
total energy-change (2. order) :-0.7593126E-01 (-0.4099323E-03)
number of electron 674.0000010 magnetization -0.1651458
augmentation part 200.2255894 magnetization -0.0675883
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.089799 electrons x Angstroem
Tr[quadrupol] -14241.633069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction -3.935945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17717E-01 rms(broyden)= 0.17717E-01
rms(prec ) = 0.19950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6024
24.6010 8.7434 2.8266 2.8266 1.9229 1.9229 1.5430 1.5430 1.1838 1.0102
1.0102 0.8177 0.8177 0.6677 0.6677 0.7074 0.7074 0.5871 0.5871 0.1050
0.4024 0.3234 0.3234 0.3642 0.3642 0.3085 0.3085 0.2671 0.2568 0.2492
0.2466 0.2078 0.1937 0.1730 0.1672 0.1683 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.71620178
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406186.07010234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97581203
PAW double counting = 61532.88702890 -59911.13492158
entropy T*S EENTRO = -0.00020830
eigenvalues EBANDS = -2533.04067661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81128868 eV
energy without entropy = -417.81108038 energy(sigma->0) = -417.81121925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11800
total energy-change (2. order) :-0.9739920E-01 (-0.3456513E-03)
number of electron 674.0000010 magnetization -0.0750697
augmentation part 200.2266595 magnetization -0.0091870
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.099124 electrons x Angstroem
Tr[quadrupol] -14241.572441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction -4.048932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13390E-01 rms(broyden)= 0.13389E-01
rms(prec ) = 0.14022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6290
24.4661 10.3723 2.9785 2.9785 2.2030 1.5655 1.5655 1.4225 1.4225 1.0622
1.0622 1.0491 0.7756 0.7756 0.6678 0.6678 0.6148 0.6148 0.6170 0.4957
0.1050 0.3234 0.3234 0.3863 0.3666 0.3212 0.3103 0.2933 0.2661 0.2568
0.2493 0.2463 0.2078 0.1937 0.1730 0.1672 0.1683 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.60316417
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406184.19190263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88155338
PAW double counting = 61534.29280558 -59912.54987613
entropy T*S EENTRO = -0.00018243
eigenvalues EBANDS = -2534.79982728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90868789 eV
energy without entropy = -417.90850546 energy(sigma->0) = -417.90862708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11009
total energy-change (2. order) :-0.4775225E-01 (-0.8834963E-04)
number of electron 674.0000010 magnetization -0.0328865
augmentation part 200.2273819 magnetization 0.0002681
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.107196 electrons x Angstroem
Tr[quadrupol] -14241.590048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction -3.738953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80969E-02 rms(broyden)= 0.80964E-02
rms(prec ) = 0.86017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6327
24.3879 11.2667 3.0667 3.0667 2.3890 1.5676 1.5676 1.4746 1.4746 1.0753
1.0753 1.0164 0.8113 0.8113 0.6675 0.6675 0.6337 0.6337 0.5761 0.5415
0.1050 0.4060 0.3938 0.3234 0.3234 0.3642 0.3116 0.3073 0.2738 0.2666
0.2567 0.2492 0.2465 0.2078 0.1937 0.1730 0.1672 0.1683 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.91309437
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406184.03432411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83638749
PAW double counting = 61536.99305223 -59915.27843681
entropy T*S EENTRO = -0.00022193
eigenvalues EBANDS = -2535.24156883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.95644013 eV
energy without entropy = -417.95621821 energy(sigma->0) = -417.95636616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) :-0.1119324E-01 (-0.2441747E-04)
number of electron 674.0000010 magnetization -0.0184787
augmentation part 200.2287780 magnetization -0.0004491
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.112018 electrons x Angstroem
Tr[quadrupol] -14241.605974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction -3.572936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51496E-02 rms(broyden)= 0.51492E-02
rms(prec ) = 0.60905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6236
24.3552 11.6623 3.0842 3.0842 2.4310 1.5638 1.5638 1.5682 1.5682 1.0594
1.0594 1.0554 0.8296 0.8296 0.6681 0.6681 0.6845 0.6845 0.6000 0.5515
0.5515 0.1050 0.3908 0.3234 0.3234 0.3691 0.3435 0.3073 0.3073 0.2078
0.2693 0.2579 0.2461 0.2498 0.2539 0.1937 0.1730 0.1672 0.1683 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07908012
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406184.19018966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82406373
PAW double counting = 61539.00135923 -59917.31682990
entropy T*S EENTRO = -0.00028637
eigenvalues EBANDS = -2535.22040797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96763338 eV
energy without entropy = -417.96734701 energy(sigma->0) = -417.96753792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8888
total energy-change (2. order) :-0.2007229E-02 (-0.8904262E-05)
number of electron 674.0000010 magnetization -0.0023130
augmentation part 200.2291998 magnetization 0.0100606
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.114612 electrons x Angstroem
Tr[quadrupol] -14241.631439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -3.313706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35589E-02 rms(broyden)= 0.35586E-02
rms(prec ) = 0.40467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6109
24.3213 11.8528 3.0914 3.0914 2.4476 1.6808 1.6808 1.5574 1.5574 1.2058
1.0561 1.0561 0.8468 0.8468 0.6678 0.6678 0.7144 0.7144 0.6710 0.5811
0.5811 0.1050 0.3923 0.3849 0.3234 0.3234 0.3617 0.3136 0.3136 0.2956
0.2078 0.2666 0.2569 0.2511 0.2469 0.2469 0.1937 0.1730 0.1672 0.1683
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33829295
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406184.57751732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82347833
PAW double counting = 61538.78468805 -59917.10442134
entropy T*S EENTRO = -0.00028641
eigenvalues EBANDS = -2535.08945229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96964060 eV
energy without entropy = -417.96935419 energy(sigma->0) = -417.96954513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8393
total energy-change (2. order) :-0.6802692E-03 (-0.5234632E-05)
number of electron 674.0000010 magnetization 0.0083840
augmentation part 200.2291126 magnetization 0.0147691
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.117038 electrons x Angstroem
Tr[quadrupol] -14241.662246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -3.034651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26197E-02 rms(broyden)= 0.26194E-02
rms(prec ) = 0.28640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5996
24.2878 11.9205 3.1450 3.1450 2.4917 1.8029 1.8029 1.5519 1.5519 1.2743
1.1017 1.1017 0.8649 0.8649 0.6680 0.6680 0.7184 0.7184 0.7214 0.5961
0.5961 0.1050 0.4474 0.4028 0.3234 0.3234 0.3761 0.3626 0.3097 0.3097
0.2882 0.2078 0.1937 0.2671 0.2570 0.2490 0.2472 0.2448 0.1730 0.1672
0.1683 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61733162
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406185.21990682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82546048
PAW double counting = 61538.06726849 -59916.38704529
entropy T*S EENTRO = -0.00030070
eigenvalues EBANDS = -2534.72870611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97032087 eV
energy without entropy = -417.97002018 energy(sigma->0) = -417.97022064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7256
total energy-change (2. order) :-0.3783092E-03 (-0.1786101E-05)
number of electron 674.0000010 magnetization 0.0189340
augmentation part 200.2290195 magnetization 0.0216611
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.120900 electrons x Angstroem
Tr[quadrupol] -14241.442212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction -7.463422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28687E-02 rms(broyden)= 0.28684E-02
rms(prec ) = 0.38963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5857
24.2642 11.9900 3.0751 3.0751 2.5336 1.9548 1.9548 1.5538 1.5538 1.3047
1.1694 1.1694 0.8865 0.8865 0.7636 0.7636 0.6679 0.6679 0.6845 0.6197
0.6197 0.5257 0.1050 0.4175 0.3821 0.3802 0.3234 0.3234 0.3396 0.3067
0.3067 0.2815 0.2078 0.1937 0.2657 0.2568 0.2496 0.2461 0.2434 0.1730
0.1672 0.1683 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.18853401
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406185.65969121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82567360
PAW double counting = 61538.17918605 -59916.50680169
entropy T*S EENTRO = -0.00032954
eigenvalues EBANDS = -2529.85284784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97069918 eV
energy without entropy = -417.97036964 energy(sigma->0) = -417.97058934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7006
total energy-change (2. order) :-0.3215477E-03 (-0.1417197E-05)
number of electron 674.0000010 magnetization 0.0187005
augmentation part 200.2287015 magnetization 0.0178346
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.125932 electrons x Angstroem
Tr[quadrupol] -14241.333071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction -10.028455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38914E-02 rms(broyden)= 0.38912E-02
rms(prec ) = 0.57135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5711
24.2769 12.0448 2.9880 2.9880 2.5136 2.5136 1.5551 1.5551 1.4966 1.4966
1.1025 1.1025 1.0263 0.9871 0.8627 0.8627 0.6678 0.6678 0.6598 0.6598
0.5853 0.5853 0.4827 0.1050 0.3940 0.3940 0.3234 0.3234 0.3595 0.3254
0.3065 0.3065 0.2078 0.1937 0.2742 0.2649 0.2569 0.2490 0.2468 0.2425
0.1730 0.1683 0.1672 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62346451
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406186.15825268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82745072
PAW double counting = 61537.70570652 -59916.03230128
entropy T*S EENTRO = -0.00032837
eigenvalues EBANDS = -2526.79233760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97102073 eV
energy without entropy = -417.97069236 energy(sigma->0) = -417.97091127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6727
total energy-change (2. order) :-0.4225004E-03 (-0.8186661E-06)
number of electron 674.0000010 magnetization 0.0121117
augmentation part 200.2287234 magnetization 0.0103980
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.127118 electrons x Angstroem
Tr[quadrupol] -14241.302357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000473 eV
added-field ion interaction -10.881438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14678E-02 rms(broyden)= 0.14673E-02
rms(prec ) = 0.16298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6121
24.1536 12.0308 3.7103 2.4428 2.1736 2.1736 1.5501 1.5501 1.3599 1.3599
1.0123 0.8845 0.8845 0.6997 0.6997 0.6197 0.6197 0.5454 0.4888 0.4888
0.0711 0.3969 0.3897 0.3548 0.1731 0.1651 0.1673 0.1683 0.1937 0.2078
0.3193 0.3071 0.3132 0.2826 0.2707 0.2619 0.2421 0.2559 0.2463 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.77047283
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406186.46113215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82845583
PAW double counting = 61537.14322190 -59915.46675731
entropy T*S EENTRO = -0.00031593
eigenvalues EBANDS = -2525.64096584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97144323 eV
energy without entropy = -417.97112730 energy(sigma->0) = -417.97133792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6641
total energy-change (2. order) :-0.3669168E-03 (-0.6593409E-06)
number of electron 674.0000010 magnetization 0.0047669
augmentation part 200.2289661 magnetization 0.0041624
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.127923 electrons x Angstroem
Tr[quadrupol] -14241.287619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction -11.332100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93872E-03 rms(broyden)= 0.93827E-03
rms(prec ) = 0.10164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5930
24.1618 12.0137 3.7940 2.4979 2.1777 2.1777 1.5515 1.5515 1.6520 1.1812
1.1812 0.8804 0.8804 0.7061 0.7061 0.6147 0.6147 0.5095 0.5095 0.5534
0.0713 0.4253 0.3930 0.3645 0.3417 0.3219 0.1731 0.1651 0.1673 0.1683
0.1937 0.2078 0.3086 0.2978 0.2708 0.2708 0.2621 0.2418 0.2465 0.2516
0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.31980472
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406186.67245399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82766574
PAW double counting = 61537.26112114 -59915.59074311
entropy T*S EENTRO = -0.00031747
eigenvalues EBANDS = -2524.97246461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97181015 eV
energy without entropy = -417.97149268 energy(sigma->0) = -417.97170432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5560
total energy-change (2. order) :-0.2601631E-03 (-0.2322978E-06)
number of electron 674.0000010 magnetization -0.0009474
augmentation part 200.2289090 magnetization 0.0001688
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.128129 electrons x Angstroem
Tr[quadrupol] -14241.289684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000480 eV
added-field ion interaction -11.350274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98971E-03 rms(broyden)= 0.98933E-03
rms(prec ) = 0.13048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
24.1966 11.9859 3.8732 2.6589 2.2122 2.0324 2.0324 1.5456 1.5456 1.1959
1.1959 0.8990 0.8990 0.7356 0.7356 0.6285 0.6285 0.6012 0.6012 0.5120
0.5120 0.0730 0.3924 0.3924 0.3482 0.3269 0.3214 0.1731 0.1651 0.1673
0.1683 0.1938 0.2078 0.3042 0.2780 0.2780 0.2639 0.2413 0.2585 0.2560
0.2501 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.30162847
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406186.84717187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82796086
PAW double counting = 61536.98168645 -59915.31047397
entropy T*S EENTRO = -0.00031823
eigenvalues EBANDS = -2524.78095947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97207031 eV
energy without entropy = -417.97175208 energy(sigma->0) = -417.97196423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4945
total energy-change (2. order) :-0.3024502E-03 (-0.1279188E-06)
number of electron 674.0000010 magnetization -0.0029461
augmentation part 200.2288510 magnetization -0.0004835
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.128383 electrons x Angstroem
Tr[quadrupol] -14241.289525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000482 eV
added-field ion interaction -11.372821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85572E-03 rms(broyden)= 0.85531E-03
rms(prec ) = 0.11479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
24.2018 11.9569 4.1076 3.0039 2.3369 2.0445 2.0445 1.5483 1.5483 1.2834
1.2834 0.9496 0.9496 0.8066 0.8066 0.6383 0.6383 0.6119 0.6119 0.5247
0.5247 0.0739 0.4362 0.3917 0.3745 0.3581 0.1731 0.1651 0.1673 0.1684
0.3214 0.3184 0.1938 0.2078 0.3048 0.2767 0.2767 0.2637 0.2412 0.2565
0.2553 0.2498 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.27907974
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406187.00011535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82820398
PAW double counting = 61536.84120448 -59915.16971787
entropy T*S EENTRO = -0.00031292
eigenvalues EBANDS = -2524.60629227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97237276 eV
energy without entropy = -417.97205984 energy(sigma->0) = -417.97226845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4847
total energy-change (2. order) :-0.3465169E-03 (-0.1614975E-06)
number of electron 674.0000010 magnetization -0.0007076
augmentation part 200.2287552 magnetization 0.0019722
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.128643 electrons x Angstroem
Tr[quadrupol] -14241.306752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction -11.012028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52305E-03 rms(broyden)= 0.52237E-03
rms(prec ) = 0.57553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
24.2015 11.9598 4.4633 3.1262 2.2067 2.0514 2.0514 1.5615 1.5615 1.3324
1.3324 0.9188 0.9188 0.9785 0.8600 0.6393 0.6393 0.6362 0.6030 0.6030
0.5200 0.5200 0.0709 0.4065 0.3917 0.3577 0.3577 0.1731 0.1651 0.1672
0.1684 0.1937 0.2078 0.3213 0.3088 0.3048 0.2761 0.2761 0.2637 0.2410
0.2563 0.2524 0.2488 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.63987111
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406187.17555089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82854867
PAW double counting = 61536.81524396 -59915.14407774
entropy T*S EENTRO = -0.00031841
eigenvalues EBANDS = -2524.79201342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97271928 eV
energy without entropy = -417.97240087 energy(sigma->0) = -417.97261314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.2756568E-03 (-0.2188181E-06)
number of electron 674.0000010 magnetization -0.0001630
augmentation part 200.2286757 magnetization 0.0015686
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.128688 electrons x Angstroem
Tr[quadrupol] -14241.343787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction -10.247967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42959E-03 rms(broyden)= 0.42879E-03
rms(prec ) = 0.52609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
20.3793 11.7636 4.0972 2.8436 2.2536 2.0492 1.5736 1.5736 1.3689 1.3689
0.8794 0.8794 0.8619 0.7173 0.7173 0.6444 0.5461 0.5461 0.0571 0.5165
0.3924 0.3924 0.3878 0.3440 0.1933 0.1728 0.1651 0.1684 0.1674 0.3227
0.3087 0.3019 0.2897 0.2748 0.2366 0.2624 0.2411 0.2531 0.2465 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.40393181
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406187.32947643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82885498
PAW double counting = 61536.85934241 -59915.18881045
entropy T*S EENTRO = -0.00031598
eigenvalues EBANDS = -2525.40209872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97299494 eV
energy without entropy = -417.97267896 energy(sigma->0) = -417.97288961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3526
total energy-change (2. order) :-0.2103825E-03 (-0.7284565E-07)
number of electron 674.0000010 magnetization -0.0010798
augmentation part 200.2286758 magnetization 0.0002618
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.128580 electrons x Angstroem
Tr[quadrupol] -14241.360384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction -9.855739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41779E-03 rms(broyden)= 0.41697E-03
rms(prec ) = 0.53598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
20.4728 11.7546 4.1915 3.3242 2.1996 2.1996 1.5635 1.5635 1.3770 1.3770
1.0253 0.8792 0.8792 0.7577 0.7577 0.6435 0.5698 0.5698 0.5567 0.0568
0.4115 0.4115 0.3959 0.3736 0.1932 0.1728 0.1651 0.1682 0.1675 0.3396
0.3226 0.3078 0.2984 0.2782 0.2782 0.2604 0.2371 0.2549 0.2503 0.2465
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.79616100
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406187.35253793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82866508
PAW double counting = 61536.93455659 -59915.26459483
entropy T*S EENTRO = -0.00031703
eigenvalues EBANDS = -2525.77071563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97320532 eV
energy without entropy = -417.97288829 energy(sigma->0) = -417.97309964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3670
total energy-change (2. order) :-0.2186976E-03 (-0.6139726E-07)
number of electron 674.0000010 magnetization -0.0008771
augmentation part 200.2286646 magnetization 0.0004295
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.128416 electrons x Angstroem
Tr[quadrupol] -14241.396592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000482 eV
added-field ion interaction -9.076867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48253E-03 rms(broyden)= 0.48182E-03
rms(prec ) = 0.63927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
20.4655 11.7537 4.4225 3.6794 2.2458 2.2458 1.5496 1.5496 1.4417 1.4417
1.2299 0.8789 0.8789 0.8369 0.7243 0.6648 0.6648 0.5636 0.5636 0.0553
0.4892 0.3984 0.3984 0.3796 0.3596 0.1934 0.1729 0.1651 0.1683 0.1674
0.3221 0.3100 0.3059 0.2875 0.2875 0.2735 0.2614 0.2367 0.2539 0.2502
0.2465 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.57503402
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406187.41380036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82864335
PAW double counting = 61536.93909015 -59915.26935264
entropy T*S EENTRO = -0.00031813
eigenvalues EBANDS = -2526.48829785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97342402 eV
energy without entropy = -417.97310588 energy(sigma->0) = -417.97331797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3844
total energy-change (2. order) :-0.2041708E-03 (-0.6777871E-07)
number of electron 674.0000010 magnetization -0.0018313
augmentation part 200.2286369 magnetization -0.0008378
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.128361 electrons x Angstroem
Tr[quadrupol] -14241.432120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000482 eV
added-field ion interaction -8.307040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24279E-03 rms(broyden)= 0.24137E-03
rms(prec ) = 0.27455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
20.3747 11.7388 5.3008 3.8576 2.3168 2.3168 1.5615 1.5615 1.7622 1.3719
1.3719 0.8851 0.8851 0.8867 0.7534 0.7534 0.6719 0.5791 0.5791 0.0589
0.5292 0.4525 0.3860 0.3851 0.3851 0.3542 0.1934 0.1729 0.1651 0.1674
0.1683 0.3221 0.3062 0.3044 0.2806 0.2806 0.2703 0.2369 0.2609 0.2548
0.2411 0.2464 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.34486102
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406187.46752705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82862795
PAW double counting = 61536.94966261 -59915.28005834
entropy T*S EENTRO = -0.00031944
eigenvalues EBANDS = -2527.20445237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97362819 eV
energy without entropy = -417.97330874 energy(sigma->0) = -417.97352170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3909
total energy-change (2. order) :-0.1660328E-03 (-0.8125284E-07)
number of electron 674.0000010 magnetization -0.0022310
augmentation part 200.2286333 magnetization -0.0012374
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.128283 electrons x Angstroem
Tr[quadrupol] -14241.467854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction -7.536468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17191E-03 rms(broyden)= 0.16990E-03
rms(prec ) = 0.17595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
20.3759 11.7096 6.3562 3.9050 2.3975 2.3179 1.8379 1.5683 1.5683 1.4219
1.4219 1.0016 0.8693 0.8693 0.8371 0.7328 0.6705 0.5801 0.5801 0.5463
0.0624 0.5000 0.4182 0.3975 0.3863 0.3764 0.1933 0.1729 0.1651 0.1675
0.1683 0.3366 0.3231 0.3058 0.3046 0.2816 0.2793 0.2688 0.2371 0.2573
0.2573 0.2411 0.2463 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.11543357
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406187.49642313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82852046
PAW double counting = 61536.92447578 -59915.25477436
entropy T*S EENTRO = -0.00031984
eigenvalues EBANDS = -2527.94628414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97379422 eV
energy without entropy = -417.97347438 energy(sigma->0) = -417.97368761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) :-0.6612053E-04 (-0.3260643E-07)
number of electron 674.0000010 magnetization -0.0018742
augmentation part 200.2286375 magnetization -0.0009227
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.128201 electrons x Angstroem
Tr[quadrupol] -14241.505200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction -6.766644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17386E-03 rms(broyden)= 0.17188E-03
rms(prec ) = 0.18987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
12.0310 5.9961 5.9961 3.5685 2.5298 2.1291 1.9368 1.4561 1.4561 1.1476
1.1476 0.8606 0.8606 0.7000 0.6904 0.6904 0.5949 0.5410 0.5410 0.0617
0.4600 0.3973 0.3793 0.1727 0.1681 0.1675 0.1651 0.3449 0.3311 0.3226
0.3226 0.3043 0.2797 0.2797 0.2653 0.2653 0.2410 0.2449 0.2481 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.88525867
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406187.50575470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82848363
PAW double counting = 61536.90344668 -59915.23362272
entropy T*S EENTRO = -0.00032059
eigenvalues EBANDS = -2528.70692875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97386034 eV
energy without entropy = -417.97353975 energy(sigma->0) = -417.97375348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3069
total energy-change (2. order) :-0.3098149E-04 (-0.3274246E-07)
number of electron 674.0000010 magnetization -0.0006420
augmentation part 200.2286381 magnetization 0.0000822
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.128181 electrons x Angstroem
Tr[quadrupol] -14241.543065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction -6.000714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13260E-03 rms(broyden)= 0.13000E-03
rms(prec ) = 0.14761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
12.0530 7.7815 5.0317 3.6935 2.5897 2.1902 1.9744 1.7051 1.3965 1.1772
1.1772 0.9361 0.9361 0.7358 0.7358 0.7042 0.6738 0.5440 0.5440 0.0654
0.4809 0.4507 0.3969 0.3759 0.1727 0.1675 0.1681 0.1651 0.3449 0.3237
0.3237 0.3059 0.2838 0.2838 0.2409 0.2434 0.2471 0.2638 0.2588 0.2507
0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.65118816
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406187.51293022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82848632
PAW double counting = 61536.88968023 -59915.21976594
entropy T*S EENTRO = -0.00031951
eigenvalues EBANDS = -2529.46580781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97389132 eV
energy without entropy = -417.97357182 energy(sigma->0) = -417.97378482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3199
total energy-change (2. order) :-0.2993991E-04 (-0.3784664E-07)
number of electron 674.0000010 magnetization -0.0006157
augmentation part 200.2286183 magnetization -0.0003105
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.128213 electrons x Angstroem
Tr[quadrupol] -14241.600145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction -4.854585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85823E-04 rms(broyden)= 0.81732E-04
rms(prec ) = 0.10639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
12.1200 8.5790 4.9501 3.6483 2.6994 2.2833 2.0085 1.8033 1.3657 1.1744
1.1744 1.0260 0.9055 0.9055 0.7212 0.6960 0.6960 0.0576 0.6063 0.5429
0.5429 0.4501 0.4041 0.3901 0.1727 0.1651 0.1681 0.1675 0.3411 0.3411
0.3395 0.3196 0.3086 0.2954 0.2758 0.2685 0.2636 0.2409 0.2409 0.2545
0.2503 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.79731731
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406187.51465029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82851279
PAW double counting = 61536.89428930 -59915.22430935
entropy T*S EENTRO = -0.00032072
eigenvalues EBANDS = -2530.61033773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97392126 eV
energy without entropy = -417.97360054 energy(sigma->0) = -417.97381435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2925
total energy-change (2. order) :-0.1527312E-04 (-0.2810249E-07)
number of electron 674.0000010 magnetization -0.0006281
augmentation part 200.2286220 magnetization -0.0003785
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.128215 electrons x Angstroem
Tr[quadrupol] -14241.638424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction -4.089564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59462E-04 rms(broyden)= 0.53403E-04
rms(prec ) = 0.62720E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
12.2036 9.0238 4.7297 3.9109 2.8327 2.2852 2.0219 1.8892 1.4671 1.1813
1.1813 1.1614 0.8788 0.8788 0.7541 0.6993 0.6993 0.6391 0.5545 0.5545
0.5274 0.0598 0.4348 0.3937 0.3925 0.1727 0.1651 0.1675 0.1681 0.3394
0.3394 0.3244 0.3188 0.3020 0.2932 0.2326 0.2773 0.2672 0.2642 0.2411
0.2551 0.2501 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56233872
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406187.50620898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82847152
PAW double counting = 61536.89676315 -59915.22679537
entropy T*S EENTRO = -0.00031970
eigenvalues EBANDS = -2531.38376331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97393653 eV
energy without entropy = -417.97361684 energy(sigma->0) = -417.97382997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2678
total energy-change (2. order) :-0.1158287E-04 (-0.1537366E-07)
number of electron 674.0000010 magnetization -0.0006410
augmentation part 200.2286215 magnetization -0.0004092
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.128223 electrons x Angstroem
Tr[quadrupol] -14241.657368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction -3.707257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71292E-04 rms(broyden)= 0.66323E-04
rms(prec ) = 0.86054E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
12.2565 9.3326 4.7345 3.9054 2.9728 2.2207 2.1145 1.9210 1.4494 1.1776
1.1776 1.3271 0.9119 0.9119 0.7863 0.7077 0.7077 0.6574 0.6207 0.5516
0.5516 0.0565 0.4407 0.4030 0.3872 0.3697 0.1652 0.1673 0.1681 0.1726
0.2034 0.3422 0.3298 0.3235 0.3095 0.2916 0.2916 0.2411 0.2463 0.2513
0.2513 0.2737 0.2637 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94464496
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406187.49471884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82842081
PAW double counting = 61536.90678540 -59915.23683417
entropy T*S EENTRO = -0.00032048
eigenvalues EBANDS = -2531.77750325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97394812 eV
energy without entropy = -417.97362764 energy(sigma->0) = -417.97384129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2516
total energy-change (2. order) :-0.5742135E-05 (-0.1050820E-07)
number of electron 674.0000010 magnetization -0.0006410
augmentation part 200.2286215 magnetization -0.0004092
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.128223 electrons x Angstroem
Tr[quadrupol] -14241.676563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction -3.324688 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.32721370
Ewald energy TEWEN = 356272.90494413
-Hartree energ DENC = -406187.48732336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82838052
PAW double counting = 61536.91365680 -59915.24374107
entropy T*S EENTRO = -0.00032004
eigenvalues EBANDS = -2532.16739786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97395386 eV
energy without entropy = -417.97363382 energy(sigma->0) = -417.97384718
--------------------------------------------------------------------------------------------------------
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 -73.8331 2 -73.8360 3 -73.8467 4 -73.8527 5 -73.8178
6 -73.8178 7 -73.8256 8 -73.8227 9 -73.8603 10 -73.8320
11 -73.8503 12 -73.8315 13 -73.8441 14 -73.8485 15 -73.8502
16 -73.8300 17 -74.3620 18 -74.3629 19 -74.3452 20 -74.3339
21 -74.3661 22 -74.3612 23 -74.3446 24 -74.3609 25 -74.3311
26 -74.3570 27 -74.3552 28 -74.3627 29 -74.3691 30 -74.3710
31 -74.3661 32 -74.3318 33 -74.3634 34 -74.3515 35 -74.3617
36 -74.3623 37 -74.3635 38 -74.3523 39 -74.3570 40 -74.3662
41 -74.3344 42 -74.3490 43 -74.3458 44 -74.3344 45 -74.3268
46 -74.3522 47 -74.3746 48 -74.3534 49 -73.8438 50 -73.8612
51 -73.8653 52 -73.8703 53 -74.1969 54 -73.8197 55 -73.8531
56 -73.8667 57 -73.8728 58 -73.8495 59 -73.8518 60 -73.8404
61 -73.8686 62 -73.8383 63 -73.8165 64 -73.8650 65 -40.1346
66 -39.7566 67 -39.4846 68 -40.6331 69 -76.8458 70 -77.1061
71 -76.9488 72 -75.9137 73 -95.1144
E-fermi : -0.1942 XC(G=0): -5.1148 alpha+bet : -5.3887
Fermi energy: -0.1941844295
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4674 1.00000
2 -21.4747 1.00000
3 -21.0250 1.00000
4 -20.5075 1.00000
5 -12.6746 1.00000
6 -9.7824 1.00000
7 -9.7523 1.00000
8 -9.3594 1.00000
9 -8.4378 1.00000
10 -7.9607 1.00000
11 -7.9428 1.00000
12 -7.9403 1.00000
13 -7.9359 1.00000
14 -7.9340 1.00000
15 -7.9315 1.00000
16 -7.6919 1.00000
17 -7.3078 1.00000
18 -7.2590 1.00000
19 -7.1202 1.00000
20 -7.0100 1.00000
21 -7.0060 1.00000
22 -6.9971 1.00000
23 -6.9312 1.00000
24 -6.8683 1.00000
25 -6.8657 1.00000
26 -6.8639 1.00000
27 -6.8570 1.00000
28 -6.8546 1.00000
29 -6.8509 1.00000
30 -6.8476 1.00000
31 -6.8383 1.00000
32 -6.6041 1.00000
33 -6.4032 1.00000
34 -6.4010 1.00000
35 -6.3827 1.00000
36 -6.1167 1.00000
37 -6.1142 1.00000
38 -6.1096 1.00000
39 -6.1054 1.00000
40 -6.1022 1.00000
41 -6.1005 1.00000
42 -6.0991 1.00000
43 -6.0969 1.00000
44 -6.0943 1.00000
45 -6.0891 1.00000
46 -6.0856 1.00000
47 -6.0828 1.00000
48 -6.0825 1.00000
49 -6.0774 1.00000
50 -6.0736 1.00000
51 -6.0106 1.00000
52 -6.0067 1.00000
53 -6.0022 1.00000
54 -5.9415 1.00000
55 -5.9362 1.00000
56 -5.9287 1.00000
57 -5.9279 1.00000
58 -5.9240 1.00000
59 -5.9116 1.00000
60 -5.7634 1.00000
61 -5.7581 1.00000
62 -5.7526 1.00000
63 -5.7449 1.00000
64 -5.7359 1.00000
65 -5.7213 1.00000
66 -5.6229 1.00000
67 -5.6168 1.00000
68 -5.6130 1.00000
69 -5.6113 1.00000
70 -5.6051 1.00000
71 -5.6021 1.00000
72 -5.4474 1.00000
73 -5.2812 1.00000
74 -5.2706 1.00000
75 -5.2670 1.00000
76 -5.2660 1.00000
77 -5.2613 1.00000
78 -5.2549 1.00000
79 -5.2002 1.00000
80 -5.1778 1.00000
81 -5.1727 1.00000
82 -5.1245 1.00000
83 -5.1132 1.00000
84 -5.1120 1.00000
85 -5.1039 1.00000
86 -5.0969 1.00000
87 -5.0945 1.00000
88 -5.0693 1.00000
89 -5.0685 1.00000
90 -5.0645 1.00000
91 -5.0637 1.00000
92 -5.0578 1.00000
93 -5.0528 1.00000
94 -5.0439 1.00000
95 -4.7171 1.00000
96 -4.6738 1.00000
97 -4.6624 1.00000
98 -4.6619 1.00000
99 -4.6489 1.00000
100 -4.6424 1.00000
101 -4.6211 1.00000
102 -4.6078 1.00000
103 -4.6053 1.00000
104 -4.6029 1.00000
105 -4.6003 1.00000
106 -4.5962 1.00000
107 -4.5936 1.00000
108 -4.5908 1.00000
109 -4.5878 1.00000
110 -4.5857 1.00000
111 -4.5800 1.00000
112 -4.5744 1.00000
113 -4.5052 1.00000
114 -4.4666 1.00000
115 -4.4628 1.00000
116 -4.4608 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) -37.79113
E6 (eV) : -19.9919
E8 (eV) : -17.7993
% 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 391705.57935391537.24875************ -254.87568 -157.50492 115.38513
Hartree402029.30237401865.12903************ -210.85060 -138.84559 82.98524
E(xc) -2991.16911 -2991.09464 -3009.38096 -0.14189 -0.12075 0.10738
Local ************************812522.48843 462.83786 302.23773 -192.48056
n-local 304.30321 300.16528 241.62178 0.74665 1.95031 2.36002
augment 3337.34024 3339.20920 3449.01768 -0.41512 -1.56848 -1.00279
Kinetic 9877.06633 9863.05663 10141.24738 2.51773 -5.19327 -6.53171
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76558 -39.71092 -26.90460 0.02815 0.01979 -0.00990
-------------------------------------------------------------------------------------
Total -68.77849 -68.39238 -5.44977 -0.15289 0.97483 0.81282
in kB -35.63118 -35.43115 -2.82329 -0.07921 0.50502 0.42109
external pressure = -24.63 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)
-----------------------------------------------------------------------------------
10.96490 6.34982 0.03983 0.002104 0.002130 0.004685
9.58115 8.75243 0.03851 0.002788 0.000370 0.011010
8.19531 6.35247 0.06004 0.003481 -0.002824 0.006633
6.80949 8.75060 0.06095 0.000770 0.004077 0.004424
12.34931 3.94940 0.03349 0.000694 -0.001029 -0.002654
10.96674 1.54968 0.04133 -0.000977 0.003583 0.005602
9.58193 3.95060 0.04588 0.001536 -0.001245 0.003466
2.65063 1.54994 0.02862 -0.000574 0.003042 0.005186
15.12555 8.75133 0.06217 -0.000981 0.001823 0.002480
13.73775 6.35265 0.04558 -0.001244 -0.001965 0.005487
12.35089 8.75170 0.04631 0.000687 0.000073 0.005069
5.42502 6.35264 0.06107 -0.000936 -0.001085 0.001406
8.19624 1.54988 0.04433 0.000434 0.001596 0.009128
6.81200 3.95114 0.05542 -0.000596 0.001014 -0.000388
5.42339 1.54886 0.04419 0.001552 0.003776 -0.003467
4.03763 3.94986 0.03998 -0.001715 0.001790 -0.004111
12.34991 7.14527 2.33754 -0.002439 -0.004071 0.007452
10.96154 4.74178 2.34043 -0.001143 -0.002833 -0.002180
9.57869 7.15014 2.34299 -0.003620 -0.004659 0.009598
13.73490 4.74417 2.32622 0.005663 -0.003020 0.011722
10.96449 9.54548 2.34246 -0.001319 -0.001835 0.001333
4.03442 2.34305 2.32920 -0.002029 -0.001775 0.002137
8.19600 9.54579 2.33735 -0.005709 -0.002853 0.006825
12.34587 2.33712 2.32976 0.000885 -0.000261 0.002961
8.18947 4.74848 2.35610 -0.009087 -0.003520 0.008865
6.80267 7.14165 2.37300 -0.003901 -0.007979 0.008436
5.42046 4.74405 2.34920 -0.004615 0.001875 0.014385
15.12524 7.14179 2.36115 0.000178 -0.010293 0.005775
9.58001 2.33978 2.34248 -0.004543 -0.000586 0.007811
13.73468 9.54296 2.34674 -0.002389 -0.002557 0.005603
6.80803 2.34285 2.34233 -0.005583 -0.003906 0.002313
16.50910 9.53179 2.36070 -0.003686 -0.002061 0.003018
5.42229 3.12726 4.59319 -0.005583 0.001408 -0.003619
4.02840 5.52901 4.60131 0.004757 -0.000543 0.004081
2.62870 3.12885 4.57381 0.018517 0.002528 -0.001824
12.33889 5.52978 4.58628 0.005333 -0.005827 -0.010798
6.81182 0.73934 4.60289 -0.006083 -0.012579 -0.011278
10.96165 7.93501 4.59978 -0.006422 -0.011030 -0.009395
4.02987 0.73675 4.59543 -0.009048 -0.012903 -0.016433
13.73218 7.94102 4.60398 -0.005035 -0.012068 -0.008979
9.57319 5.53269 4.60800 -0.008751 -0.013340 -0.012309
8.20053 3.13660 4.60539 -0.017694 -0.003951 -0.008284
6.79504 5.53320 4.63588 -0.007237 0.003371 0.010759
10.95524 3.13152 4.60863 -0.005213 -0.005649 -0.016438
8.19160 7.93867 4.61146 -0.007051 -0.011363 -0.007043
1.25411 0.72877 4.60114 -0.006081 -0.008396 -0.012645
5.41804 7.91350 4.65879 -0.001029 -0.009490 -0.008229
9.58146 0.73291 4.60590 -0.007090 -0.007793 -0.010782
6.81081 3.89128 6.90028 -0.011195 0.009988 0.014485
5.41456 1.51184 6.89882 -0.005724 -0.000036 -0.015625
4.00644 3.88589 6.84743 0.011766 0.007982 0.031176
8.19141 1.52141 6.91659 -0.017662 -0.008967 -0.002788
5.40835 6.30072 6.95348 -0.023115 -0.000502 0.088217
15.10547 8.73840 6.91061 -0.004831 -0.007388 -0.007895
13.69913 6.32537 6.86495 0.004950 -0.012475 0.019886
12.33943 8.72987 6.90125 -0.005286 -0.014733 -0.006445
2.63553 1.51584 6.89534 0.004789 0.001164 -0.011207
12.33322 3.92213 6.89831 0.003191 -0.012588 -0.016750
10.95750 1.52632 6.91310 -0.007161 -0.012527 -0.008739
9.57334 3.92315 6.93776 -0.006243 -0.016148 -0.024838
9.57107 8.72367 6.90306 -0.009209 -0.013626 -0.006614
8.20125 6.32140 6.91556 -0.006200 -0.019180 0.035308
6.80911 8.73251 6.91897 0.000234 -0.009008 -0.009529
10.95149 6.32615 6.90538 0.001715 -0.018254 -0.015011
8.74553 3.17142 9.23789 -0.064410 0.001544 -0.022706
8.31245 5.66332 9.05413 -0.023756 0.019591 0.264169
5.59996 5.17056 9.48937 0.043864 0.064434 0.034548
5.36075 6.73374 9.61844 -0.006214 -0.010550 -0.066237
8.33167 5.73503 10.07681 0.019731 -0.069826 0.031883
5.06496 5.94772 9.11731 0.045599 0.246664 0.137843
8.81380 3.26244 10.23475 0.035208 -0.012659 0.059749
6.46035 4.10122 10.33907 0.308531 0.017348 0.050429
7.83496 4.39288 10.84185 -0.188547 0.012586 -0.580101
-----------------------------------------------------------------------------------
total drift: 0.000023 -0.000513 -0.002287
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7650851790 eV
energy without entropy= -455.7647651386 energy(sigma->0) = -455.76497850
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
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 7.834
18 0.365 0.272 7.195 7.832
19 0.365 0.272 7.198 7.834
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 0.364 0.271 7.201 7.836
33 0.366 0.274 7.198 7.837
34 0.366 0.274 7.198 7.838
35 0.366 0.273 7.198 7.838
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 7.214 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 0.240 7.165 7.760
54 0.374 0.212 7.210 7.797
55 0.374 0.213 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 7.793
59 0.375 0.215 7.202 7.792
60 0.378 0.219 7.208 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 1.122 0.620 0.328 2.069
66 1.107 0.622 0.311 2.040
67 1.116 0.710 0.332 2.158
68 1.169 0.616 0.348 2.133
69 0.151 0.632 0.000 0.783
70 0.147 0.640 0.000 0.787
71 0.150 0.634 0.000 0.784
72 0.152 0.629 0.000 0.781
73 0.518 0.670 0.098 1.287
--------------------------------------------------
tot 29.31 21.38 462.24 512.93
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): 5241.298
User time (sec): 4178.945
System time (sec): 1062.353
Elapsed time (sec): 5245.200
Maximum memory used (kb): 220592.
Average memory used (kb): N/A
Minor page faults: 249371
Major page faults: 0
Voluntary context switches: 3197