iterations/neb0_image05_iter41_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 2024.09.20 22:57:56
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 7 2.77 3 2.77 5 2.77 10 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80
19 2.80
3 0.408 0.661 0.002- 1 2.77 12 2.77 14 2.77 4 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 6 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80
18 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80
32 2.82
7 0.658 0.411 0.002- 5 2.77 1 2.77 6 2.77 14 2.77 13 2.77 3 2.77 18 2.79 29 2.80
25 2.81
8 0.158 0.161 0.001- 16 2.77 6 2.77 5 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80
23 2.80
9 0.908 0.911 0.002- 4 2.77 6 2.77 12 2.77 13 2.77 10 2.77 11 2.77 30 2.79 32 2.79
28 2.80
10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.77 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 27 2.80 28 2.80
26 2.80
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80
30 2.80
14 0.408 0.411 0.002- 13 2.77 7 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.79
27 2.80
17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 24 2.77 20 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.80
19 0.491 0.745 0.081- 38 2.76 23 2.77 21 2.77 45 2.77 25 2.77 17 2.77 26 2.77 18 2.78
41 2.78 3 2.79 1 2.80 2 2.80
20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 27 2.77 17 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 23 2.77 38 2.77 22 2.77 17 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 33 2.77 31 2.77 23 2.77 39 2.77 21 2.77 20 2.77 27 2.77
24 2.77 15 2.79 16 2.79 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 24 2.77 46 2.77 22 2.77 32 2.77 26 2.78
45 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 29 2.77 23 2.77 46 2.77 18 2.77 22 2.77 32 2.78 20 2.78
44 2.78 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 18 2.77 31 2.77 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 32 2.76 28 2.76 27 2.77 25 2.77 19 2.77 43 2.78 23 2.78
47 2.78 12 2.80 3 2.81 4 2.81
27 0.242 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.80 16 2.80
28 0.992 0.744 0.081- 40 2.76 32 2.76 26 2.76 34 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.80 10 2.81
29 0.742 0.244 0.081- 42 2.77 44 2.77 48 2.77 24 2.77 18 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.80
31 0.492 0.244 0.081- 33 2.76 37 2.77 42 2.77 22 2.77 21 2.77 30 2.77 29 2.77 27 2.77
25 2.77 14 2.79 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.79 4 2.80 47 2.81 6 2.82
33 0.326 0.326 0.158- 31 2.76 37 2.77 27 2.77 22 2.77 43 2.77 51 2.77 39 2.77 42 2.77
34 2.78 35 2.79 49 2.80 50 2.81
34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78
40 2.78 55 2.79 51 2.79 53 2.82
35 0.074 0.326 0.158- 24 2.75 22 2.76 44 2.76 51 2.76 20 2.77 36 2.77 46 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.82
36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 38 2.77 55 2.77
34 2.77 40 2.78 64 2.81 58 2.82
37 0.575 0.077 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 22 2.77 33 2.77 35 2.77 46 2.77 38 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 28 2.76 30 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.80 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78
19 2.78 64 2.80 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77
43 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.577 0.160- 47 2.75 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 26 2.78 27 2.78
25 2.78 62 2.79 53 2.80 49 2.80
44 0.825 0.327 0.159- 42 2.76 35 2.76 48 2.77 36 2.77 29 2.77 41 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.80 60 2.82
45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 46 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 23 2.77 45 2.77 24 2.77 44 2.77 39 2.77
47 2.78 57 2.80 59 2.81 63 2.81
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 46 2.78
28 2.79 48 2.79 53 2.80 32 2.81
48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.76 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.80 33 2.80 43 2.80
51 2.81
50 0.409 0.158 0.238- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.77 37 2.80 48 2.81
42 2.82
53 0.159 0.656 0.239- 68 2.63 67 2.77 49 2.79 51 2.79 55 2.79 62 2.80 43 2.80 47 2.80
54 2.81 63 2.81 34 2.82
54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79
51 2.81
56 0.658 0.910 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.82
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.82
36 2.82
59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80
46 2.81
60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 64 2.77 52 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.80 53 2.80
41 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 46 2.81
53 2.81
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81
36 2.81
65 0.625 0.334 0.318- 71 1.01 60 2.53
66 0.458 0.587 0.312- 69 1.02 62 2.25
67 0.239 0.536 0.325- 70 1.02 68 1.59 72 1.60 53 2.77
68 0.138 0.699 0.328- 70 0.97 67 1.59 53 2.63
69 0.455 0.596 0.346- 66 1.02
70 0.149 0.617 0.313- 68 0.97 67 1.02
71 0.627 0.340 0.352- 65 1.01
72 0.370 0.428 0.355- 67 1.60
73 0.478 0.457 0.372-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658123210 0.661000780 0.001681020
0.408140630 0.911233470 0.001637660
0.408214480 0.661150930 0.002070630
0.158176110 0.911093340 0.002093320
0.908042260 0.410992340 0.001614250
0.908134790 0.161204630 0.001687940
0.658290430 0.411090350 0.001787270
0.158061300 0.161178770 0.001451800
0.908253410 0.911146420 0.002122320
0.908014350 0.661211130 0.001844660
0.658028390 0.911141780 0.001854800
0.158253940 0.661132210 0.002024500
0.658232530 0.161146930 0.001756790
0.408318410 0.411127660 0.002076330
0.408195170 0.161022560 0.001854640
0.158253920 0.410961570 0.001820050
0.741556870 0.744124650 0.080683350
0.741454190 0.493953330 0.080761970
0.491243380 0.744514360 0.080740720
0.991629720 0.494178740 0.080472150
0.491569250 0.994025020 0.080823300
0.241700690 0.244034720 0.080610910
0.241738420 0.994112290 0.080590820
0.991629330 0.243648930 0.080530110
0.491005620 0.494554480 0.081121100
0.241308120 0.743818320 0.081491390
0.241522170 0.494295440 0.081050700
0.992081960 0.743878660 0.081204250
0.741768760 0.243909490 0.080748900
0.741566250 0.993921790 0.080815950
0.491577210 0.244057390 0.080813520
0.992265090 0.992936830 0.081193030
0.325803880 0.326390430 0.158445950
0.074999060 0.576322810 0.158527920
0.074224230 0.326353470 0.157853000
0.824806370 0.576150160 0.158091410
0.575452630 0.077138000 0.158480570
0.575210150 0.826438470 0.158412110
0.324875190 0.076843980 0.158345020
0.824761160 0.827228180 0.158473650
0.575079350 0.576338480 0.158639530
0.575667720 0.327070330 0.158554230
0.324554980 0.576770360 0.159508200
0.824750530 0.326586590 0.158692700
0.325188960 0.826867840 0.158635710
0.074843830 0.076373040 0.158355010
0.076205700 0.824617140 0.160111370
0.825496110 0.076791400 0.158397990
0.411443220 0.406030410 0.237769050
0.409399850 0.158024260 0.237650560
0.158772890 0.405085620 0.236240530
0.658998030 0.158961950 0.238045790
0.159021190 0.656382740 0.238894570
0.906932910 0.910796300 0.237670560
0.905701590 0.659379530 0.236612440
0.657981140 0.909652780 0.237595410
0.158717630 0.158378280 0.237558980
0.908080180 0.408777790 0.237687530
0.908561360 0.159346470 0.237820700
0.659032120 0.408800300 0.238828660
0.408745460 0.908840060 0.237614110
0.410177280 0.658820960 0.238084290
0.159173970 0.909961120 0.237892710
0.658256090 0.658996030 0.237748700
0.624696540 0.334374700 0.317884650
0.458185240 0.587399610 0.311640710
0.238500930 0.535685540 0.325090390
0.137992970 0.699495790 0.328120100
0.454919520 0.595823720 0.346489040
0.148645530 0.616696350 0.312764890
0.627210630 0.339566740 0.352455370
0.370331700 0.428053230 0.354677690
0.478415970 0.456909200 0.372389410
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)
0.65812321 0.66100078 0.00168102
0.40814063 0.91123347 0.00163766
0.40821448 0.66115093 0.00207063
0.15817611 0.91109334 0.00209332
0.90804226 0.41099234 0.00161425
0.90813479 0.16120463 0.00168794
0.65829043 0.41109035 0.00178727
0.15806130 0.16117877 0.00145180
0.90825341 0.91114642 0.00212232
0.90801435 0.66121113 0.00184466
0.65802839 0.91114178 0.00185480
0.15825394 0.66113221 0.00202450
0.65823253 0.16114693 0.00175679
0.40831841 0.41112766 0.00207633
0.40819517 0.16102256 0.00185464
0.15825392 0.41096157 0.00182005
0.74155687 0.74412465 0.08068335
0.74145419 0.49395333 0.08076197
0.49124338 0.74451436 0.08074072
0.99162972 0.49417874 0.08047215
0.49156925 0.99402502 0.08082330
0.24170069 0.24403472 0.08061091
0.24173842 0.99411229 0.08059082
0.99162933 0.24364893 0.08053011
0.49100562 0.49455448 0.08112110
0.24130812 0.74381832 0.08149139
0.24152217 0.49429544 0.08105070
0.99208196 0.74387866 0.08120425
0.74176876 0.24390949 0.08074890
0.74156625 0.99392179 0.08081595
0.49157721 0.24405739 0.08081352
0.99226509 0.99293683 0.08119303
0.32580388 0.32639043 0.15844595
0.07499906 0.57632281 0.15852792
0.07422423 0.32635347 0.15785300
0.82480637 0.57615016 0.15809141
0.57545263 0.07713800 0.15848057
0.57521015 0.82643847 0.15841211
0.32487519 0.07684398 0.15834502
0.82476116 0.82722818 0.15847365
0.57507935 0.57633848 0.15863953
0.57566772 0.32707033 0.15855423
0.32455498 0.57677036 0.15950820
0.82475053 0.32658659 0.15869270
0.32518896 0.82686784 0.15863571
0.07484383 0.07637304 0.15835501
0.07620570 0.82461714 0.16011137
0.82549611 0.07679140 0.15839799
0.41144322 0.40603041 0.23776905
0.40939985 0.15802426 0.23765056
0.15877289 0.40508562 0.23624053
0.65899803 0.15896195 0.23804579
0.15902119 0.65638274 0.23889457
0.90693291 0.91079630 0.23767056
0.90570159 0.65937953 0.23661244
0.65798114 0.90965278 0.23759541
0.15871763 0.15837828 0.23755898
0.90808018 0.40877779 0.23768753
0.90856136 0.15934647 0.23782070
0.65903212 0.40880030 0.23882866
0.40874546 0.90884006 0.23761411
0.41017728 0.65882096 0.23808429
0.15917397 0.90996112 0.23789271
0.65825609 0.65899603 0.23774870
0.62469654 0.33437470 0.31788465
0.45818524 0.58739961 0.31164071
0.23850093 0.53568554 0.32509039
0.13799297 0.69949579 0.32812010
0.45491952 0.59582372 0.34648904
0.14864553 0.61669635 0.31276489
0.62721063 0.33956674 0.35245537
0.37033170 0.42805323 0.35467769
0.47841597 0.45690920 0.37238941
position of ions in cartesian coordinates (Angst):
10.96076901 6.34662275 0.04883769
9.57638961 8.74924092 0.04757798
8.19088867 6.34806442 0.06015680
6.80428158 8.74789546 0.06081600
12.34568717 3.94615773 0.04689786
10.96202770 1.54781205 0.04903873
9.57725733 3.94709877 0.05192451
2.64589580 1.54756375 0.04217829
15.12060662 8.74840511 0.06165852
13.73245274 6.34864244 0.05359182
12.34636153 8.74836056 0.05388642
5.41949779 6.34788468 0.05881661
8.19106689 1.54725804 0.05103899
6.80604977 3.94745701 0.06032240
5.41823865 1.54606390 0.05388177
4.03268948 3.94586229 0.05287684
12.34658242 7.14473958 2.34404603
10.95863215 4.74271066 2.34633013
9.57354253 7.14848139 2.34571277
13.73355238 4.74487494 2.33791016
10.96030495 9.54416696 2.34811191
4.03250492 2.34310814 2.34194147
8.19093970 9.54500489 2.34135781
12.34474892 2.33940396 2.33959404
8.18526676 4.74848262 2.35676372
6.79867725 7.14179834 2.36752154
5.41783313 4.74599544 2.35471843
15.12276499 7.14237770 2.35917943
9.57601458 2.34190574 2.34595041
13.73142403 9.54317580 2.34789838
6.80298617 2.34332580 2.34782778
16.50543651 9.53371867 2.35885346
5.42148308 3.13384945 4.60323722
4.02632285 5.53358418 4.60561865
2.63204019 3.13349457 4.58601059
12.33840321 5.53192647 4.59293698
6.80759536 0.74064328 4.60424301
10.95861567 7.93507868 4.60225409
4.02783887 0.73782024 4.60030496
13.72974007 7.94266111 4.60404197
9.57074906 5.53373464 4.60886119
8.19546707 3.14037753 4.60638302
6.79560494 5.53788135 4.63409815
10.95434128 3.13573288 4.61040590
8.18903634 7.93920129 4.60875021
1.25315596 0.73329849 4.60059519
5.41610761 7.91759111 4.65162169
9.57788065 0.73731539 4.60184387
6.81243788 3.89851558 6.90776470
5.41497389 1.51727561 6.90432228
4.00587022 3.88944414 6.86335751
8.18744158 1.52627888 6.91580467
5.40167577 6.30228248 6.94046378
15.10402549 8.74504342 6.90490333
13.69665803 6.33105626 6.87416239
12.33758348 8.73406387 6.90272004
2.63764809 1.52067475 6.90166166
12.33383134 3.92489465 6.90539635
10.95645642 1.52997086 6.90926526
9.57278559 3.92511078 6.93854893
9.56982756 8.72626051 6.90326332
8.19973396 6.32569313 6.91692319
6.80906835 8.73702441 6.91135732
10.95112900 6.32737407 6.90717349
8.77953602 3.21051070 9.23531622
8.33607275 5.63993847 9.05391470
5.61378084 5.14340397 9.44466036
5.40753301 6.71623397 9.53268075
8.34656466 5.72082287 10.06634278
5.06664242 5.92123217 9.08657484
8.83619128 3.26036226 10.23967907
6.47872101 4.10996848 10.30424283
7.83700191 4.38703011 10.81881104
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4541 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4233726E+04 (-0.2539475E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14246.900794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858922
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -407266.99239621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44693827
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00254308
eigenvalues EBANDS = 2476.87171814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.72595389 eV
energy without entropy = 4233.72849697 energy(sigma->0) = 4233.72680158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4337770E+04 (-0.3934267E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14246.900794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858922
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -407266.99239621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44693827
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00321798
eigenvalues EBANDS = -1860.89795074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.04438989 eV
energy without entropy = -104.04117191 energy(sigma->0) = -104.04331723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3226983E+03 (-0.3021288E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14246.900794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858922
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -407266.99239621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44693827
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00974562
eigenvalues EBANDS = -2183.60918865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.74266419 eV
energy without entropy = -426.75240982 energy(sigma->0) = -426.74591274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.8530127E+01 (-0.8423740E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14246.900794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858922
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -407266.99239621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44693827
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01325673
eigenvalues EBANDS = -2192.14282645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.27279090 eV
energy without entropy = -435.28604762 energy(sigma->0) = -435.27720980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.2922941E+00 (-0.2911995E+00)
number of electron 674.0000011 magnetization 69.7873520
augmentation part 188.6851657 magnetization 54.6003219
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14246.900794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99626E+01 rms(broyden)= 0.99622E+01
rms(prec ) = 0.10029E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65858922
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -407266.99239621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44693827
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01333688
eigenvalues EBANDS = -2192.43520072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.56508501 eV
energy without entropy = -435.57842189 energy(sigma->0) = -435.56953063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) : 0.5648686E+02 (-0.1138697E+02)
number of electron 674.0000011 magnetization 66.3881479
augmentation part 198.5185338 magnetization 48.1571586
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.048538 electrons x Angstroem
Tr[quadrupol] -14237.890408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 0.385148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67450E+01 rms(broyden)= 0.67448E+01
rms(prec ) = 0.69266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
1.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03746187
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406539.66051821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.75744369
PAW double counting = 52098.14798172 -50389.40634637
entropy T*S EENTRO = 0.00434424
eigenvalues EBANDS = -2780.85031696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.07822617 eV
energy without entropy = -379.08257041 energy(sigma->0) = -379.07967425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9887
total energy-change (2. order) :-0.1161726E+03 (-0.1576144E+02)
number of electron 674.0000011 magnetization 63.2737638
augmentation part 194.5860896 magnetization 52.7733786
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.646050 electrons x Angstroem
Tr[quadrupol] -14261.845278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012211 eV
added-field ion interaction -14.764214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89520E+01 rms(broyden)= 0.89518E+01
rms(prec ) = 0.99708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
1.4218 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.87595846
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -407361.76644255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.05670346
PAW double counting = 57349.28755227 -55687.21221633
entropy T*S EENTRO = -0.00129495
eigenvalues EBANDS = -1999.38278231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.25079810 eV
energy without entropy = -495.24950315 energy(sigma->0) = -495.25036645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9811
total energy-change (2. order) : 0.1095762E+03 (-0.5809719E+01)
number of electron 674.0000011 magnetization 61.4256914
augmentation part 201.4386803 magnetization 46.4429636
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.332584 electrons x Angstroem
Tr[quadrupol] -14249.744927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003236 eV
added-field ion interaction 6.608243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35011E+01 rms(broyden)= 0.35008E+01
rms(prec ) = 0.41935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
1.8837 0.6075 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.25738999
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406766.06130549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.45639623
PAW double counting = 60546.61801193 -58919.14029638
entropy T*S EENTRO = -0.00617668
eigenvalues EBANDS = -2477.69032215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.67457871 eV
energy without entropy = -385.66840203 energy(sigma->0) = -385.67251981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.1403440E+03 (-0.5056470E+01)
number of electron 674.0000011 magnetization 59.4688939
augmentation part 196.5757037 magnetization 46.6758293
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.445929 electrons x Angstroem
Tr[quadrupol] -14244.064713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.347389 eV
added-field ion interaction -37.624506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91526E+01 rms(broyden)= 0.91523E+01
rms(prec ) = 0.12690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8350
2.1684 0.7287 0.3143 0.1285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.68048879
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406693.97686397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.09210607
PAW double counting = 61368.80084061 -59745.43693977
entropy T*S EENTRO = 0.00061898
eigenvalues EBANDS = -2640.07059342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.01861888 eV
energy without entropy = -526.01923786 energy(sigma->0) = -526.01882521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) : 0.1392442E+03 (-0.3442375E+01)
number of electron 674.0000011 magnetization 58.1543201
augmentation part 201.4466535 magnetization 40.6600620
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.626144 electrons x Angstroem
Tr[quadrupol] -14250.570182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011470 eV
added-field ion interaction -0.636136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36203E+01 rms(broyden)= 0.36199E+01
rms(prec ) = 0.40050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
2.2314 0.7483 0.3812 0.2696 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00477740
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406813.07013332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.57908588
PAW double counting = 62252.22059474 -60637.03102595
entropy T*S EENTRO = 0.00782184
eigenvalues EBANDS = -2415.37726969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.77442526 eV
energy without entropy = -386.78224710 energy(sigma->0) = -386.77703254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9775
total energy-change (2. order) : 0.1126058E+02 (-0.6913805E+00)
number of electron 674.0000011 magnetization 57.3976342
augmentation part 201.3591246 magnetization 40.7234476
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.080863 electrons x Angstroem
Tr[quadrupol] -14250.340562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction 0.082154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18773E+01 rms(broyden)= 0.18772E+01
rms(prec ) = 0.20973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7023
2.0018 0.7278 0.7278 0.3249 0.3249 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73434564
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406818.81367717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.98624706
PAW double counting = 62490.34566064 -60876.05881453
entropy T*S EENTRO = -0.00123374
eigenvalues EBANDS = -2396.59809289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.51384115 eV
energy without entropy = -375.51260741 energy(sigma->0) = -375.51342990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) :-0.3898098E+01 (-0.5446613E+00)
number of electron 674.0000011 magnetization 56.2038412
augmentation part 200.9895188 magnetization 39.7878424
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.189123 electrons x Angstroem
Tr[quadrupol] -14249.397528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001046 eV
added-field ion interaction -1.500677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13882E+01 rms(broyden)= 0.13881E+01
rms(prec ) = 0.14898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
1.9801 0.7882 0.7882 0.5363 0.3043 0.3043 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15066016
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406811.35326120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.09946764
PAW double counting = 61958.55114715 -60336.79076015
entropy T*S EENTRO = -0.00636420
eigenvalues EBANDS = -2410.95455222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.41193898 eV
energy without entropy = -379.40557478 energy(sigma->0) = -379.40981758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) :-0.2797454E+01 (-0.1821273E+00)
number of electron 674.0000011 magnetization 54.1489871
augmentation part 200.7971447 magnetization 38.4126168
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.126926 electrons x Angstroem
Tr[quadrupol] -14249.990509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction -1.764541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13014E+01 rms(broyden)= 0.13013E+01
rms(prec ) = 0.13734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6883
2.0769 0.9599 0.7164 0.7164 0.3382 0.3382 0.1067 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88737065
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406838.82954351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.78598044
PAW double counting = 61955.93911251 -60333.38007570
entropy T*S EENTRO = -0.00660645
eigenvalues EBANDS = -2384.49735428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.20939249 eV
energy without entropy = -382.20278604 energy(sigma->0) = -382.20719034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10120
total energy-change (2. order) :-0.1108721E+01 (-0.6338750E-01)
number of electron 674.0000011 magnetization 52.1629740
augmentation part 200.5888017 magnetization 36.2809288
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.096697 electrons x Angstroem
Tr[quadrupol] -14251.490831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction -0.478774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10135E+01 rms(broyden)= 0.10135E+01
rms(prec ) = 0.10601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
2.1451 1.0572 0.7442 0.7442 0.5465 0.1067 0.3075 0.3075 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17333588
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406888.38203980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.52622153
PAW double counting = 62135.38086596 -60514.27567464
entropy T*S EENTRO = -0.00906618
eigenvalues EBANDS = -2334.62347993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31811334 eV
energy without entropy = -383.30904716 energy(sigma->0) = -383.31509128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) :-0.2283347E+01 (-0.5175087E-01)
number of electron 674.0000011 magnetization 48.6776429
augmentation part 200.4952912 magnetization 32.8893718
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.097014 electrons x Angstroem
Tr[quadrupol] -14252.483948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 0.388014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88256E+00 rms(broyden)= 0.88254E+00
rms(prec ) = 0.91678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
2.1564 1.0336 1.0336 0.7083 0.7083 0.1067 0.3132 0.3132 0.3277 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04012153
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406920.09148228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.80434387
PAW double counting = 62194.10257137 -60573.79334667
entropy T*S EENTRO = -0.00381646
eigenvalues EBANDS = -2303.55157556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60146037 eV
energy without entropy = -385.59764390 energy(sigma->0) = -385.60018821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11380
total energy-change (2. order) :-0.4777079E+01 (-0.1183178E+00)
number of electron 674.0000011 magnetization 44.4066663
augmentation part 200.3782441 magnetization 29.5125890
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.110259 electrons x Angstroem
Tr[quadrupol] -14253.533464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction 0.769965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82259E+00 rms(broyden)= 0.82257E+00
rms(prec ) = 0.86916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7386
1.9336 1.9336 1.1920 0.6204 0.6204 0.5994 0.1067 0.3186 0.3186 0.2700
0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42199247
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406954.95262364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.99936430
PAW double counting = 62105.06712960 -60484.44731885
entropy T*S EENTRO = -0.00559134
eigenvalues EBANDS = -2271.35321571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.37853934 eV
energy without entropy = -390.37294799 energy(sigma->0) = -390.37667556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11831
total energy-change (2. order) :-0.5281494E+01 (-0.1812773E+00)
number of electron 674.0000011 magnetization 38.1648516
augmentation part 200.2329271 magnetization 24.2051896
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.196253 electrons x Angstroem
Tr[quadrupol] -14254.038603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001127 eV
added-field ion interaction -6.827146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70140E+00 rms(broyden)= 0.70138E+00
rms(prec ) = 0.75789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
2.7008 2.7008 1.1175 0.6640 0.6640 0.7522 0.1067 0.3194 0.3194 0.3574
0.2590 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.82411046
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406984.09891739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.91894025
PAW double counting = 61887.30871268 -60265.00338776
entropy T*S EENTRO = -0.01162437
eigenvalues EBANDS = -2238.48959124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.66003352 eV
energy without entropy = -395.64840915 energy(sigma->0) = -395.65615873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12577
total energy-change (2. order) :-0.6492032E+01 (-0.3546190E+00)
number of electron 674.0000011 magnetization 36.3025767
augmentation part 200.0957298 magnetization 24.6844091
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.259818 electrons x Angstroem
Tr[quadrupol] -14254.786332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001975 eV
added-field ion interaction -12.139229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73331E+00 rms(broyden)= 0.73330E+00
rms(prec ) = 0.77149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
3.3709 2.4847 1.0403 0.8788 0.6487 0.6487 0.1067 0.3474 0.3474 0.3464
0.2909 0.2583 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.51117947
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -407008.72211197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.21028487
PAW double counting = 61622.09319957 -59997.43738441
entropy T*S EENTRO = -0.01923489
eigenvalues EBANDS = -2213.67972163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.15206515 eV
energy without entropy = -402.13283026 energy(sigma->0) = -402.14565352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10691
total energy-change (2. order) :-0.1169794E+01 (-0.3730340E-01)
number of electron 674.0000011 magnetization 34.2857911
augmentation part 200.0849194 magnetization 23.3981225
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.274507 electrons x Angstroem
Tr[quadrupol] -14254.875156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002204 eV
added-field ion interaction -14.463565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67275E+00 rms(broyden)= 0.67275E+00
rms(prec ) = 0.71090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
3.7929 2.4162 0.9837 0.9837 0.6277 0.6277 0.4610 0.4610 0.1067 0.3010
0.3010 0.2815 0.2093 0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.18661366
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -407010.70642487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.51914326
PAW double counting = 61607.04230241 -59982.30370743
entropy T*S EENTRO = -0.02000919
eigenvalues EBANDS = -2209.93150116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.32185946 eV
energy without entropy = -403.30185027 energy(sigma->0) = -403.31518973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11212
total energy-change (2. order) :-0.1847154E+01 (-0.4705976E-01)
number of electron 674.0000011 magnetization 27.3379426
augmentation part 200.0533824 magnetization 17.2683586
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.284402 electrons x Angstroem
Tr[quadrupol] -14254.942871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002366 eV
added-field ion interaction -15.833513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65074E+00 rms(broyden)= 0.65073E+00
rms(prec ) = 0.69608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9544
5.3312 2.2902 1.0585 1.0585 0.7102 0.7102 0.7676 0.6459 0.1067 0.3157
0.3157 0.3430 0.2587 0.2087 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.81650353
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -407008.26723610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.18152681
PAW double counting = 61602.78330496 -59978.06278903
entropy T*S EENTRO = -0.01120540
eigenvalues EBANDS = -2211.50084193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.16901332 eV
energy without entropy = -405.15780792 energy(sigma->0) = -405.16527819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13623
total energy-change (2. order) :-0.4229738E+01 (-0.2752422E+00)
number of electron 674.0000011 magnetization 21.4781056
augmentation part 200.0194429 magnetization 13.7063737
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.288050 electrons x Angstroem
Tr[quadrupol] -14255.158372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002427 eV
added-field ion interaction -15.177136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56609E+00 rms(broyden)= 0.56608E+00
rms(prec ) = 0.59705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
8.1446 2.1613 1.3914 1.3914 0.9461 0.6984 0.6984 0.5957 0.1067 0.3883
0.3169 0.3169 0.2927 0.2624 0.2076 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.47281948
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406994.10519772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.90126089
PAW double counting = 61578.09520498 -59953.50470419
entropy T*S EENTRO = -0.01942385
eigenvalues EBANDS = -2227.13043443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39875100 eV
energy without entropy = -409.37932715 energy(sigma->0) = -409.39227639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12776
total energy-change (2. order) :-0.2562663E+01 (-0.1362825E+00)
number of electron 674.0000011 magnetization 19.4708596
augmentation part 199.9978906 magnetization 14.6757195
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.243956 electrons x Angstroem
Tr[quadrupol] -14255.201961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001741 eV
added-field ion interaction -10.670248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58562E+00 rms(broyden)= 0.58560E+00
rms(prec ) = 0.59257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
8.8764 2.1685 1.4657 1.4657 0.9102 0.7058 0.7058 0.6083 0.3901 0.1067
0.3188 0.3188 0.2710 0.2710 0.2068 0.2068 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.98039440
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406971.50796591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54190421
PAW double counting = 61576.27891802 -59952.13551651
entropy T*S EENTRO = -0.02893789
eigenvalues EBANDS = -2253.98193385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.96141369 eV
energy without entropy = -411.93247580 energy(sigma->0) = -411.95176773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) :-0.1597111E+01 (-0.1350571E-01)
number of electron 674.0000011 magnetization 18.6557899
augmentation part 200.0017252 magnetization 14.7950333
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.233364 electrons x Angstroem
Tr[quadrupol] -14255.078538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001593 eV
added-field ion interaction -8.814416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57066E+00 rms(broyden)= 0.57066E+00
rms(prec ) = 0.57715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
8.9916 2.1757 1.4714 1.4714 0.9077 0.7073 0.7073 0.6099 0.3872 0.3178
0.3178 0.1067 0.2706 0.2706 0.2074 0.1944 0.1734 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.83637374
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406957.95712263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.91480721
PAW double counting = 61555.23047851 -59931.14559393
entropy T*S EENTRO = -0.02045803
eigenvalues EBANDS = -2269.30873381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55852511 eV
energy without entropy = -413.53806707 energy(sigma->0) = -413.55170576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10356
total energy-change (2. order) :-0.5062741E+00 (-0.3817370E-02)
number of electron 674.0000011 magnetization 17.0576211
augmentation part 200.0112493 magnetization 13.5513684
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.233236 electrons x Angstroem
Tr[quadrupol] -14254.963098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001591 eV
added-field ion interaction -8.809599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56955E+00 rms(broyden)= 0.56955E+00
rms(prec ) = 0.57784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
9.4441 2.1903 1.4821 1.4821 0.9215 0.7101 0.7101 0.6101 0.4423 0.4423
0.1067 0.3894 0.3174 0.3174 0.2881 0.2642 0.2074 0.2038 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.84119319
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406952.59076217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40620020
PAW double counting = 61541.57769485 -59917.46348200
entropy T*S EENTRO = -0.01659519
eigenvalues EBANDS = -2274.71077199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06479926 eV
energy without entropy = -414.04820407 energy(sigma->0) = -414.05926753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) :-0.3091497E+00 (-0.5255010E-02)
number of electron 674.0000011 magnetization 13.4107023
augmentation part 200.0131782 magnetization 10.5516287
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.229756 electrons x Angstroem
Tr[quadrupol] -14254.799381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001544 eV
added-field ion interaction -8.678162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57058E+00 rms(broyden)= 0.57057E+00
rms(prec ) = 0.58093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
10.7021 2.1996 1.4989 1.4989 0.9579 0.8440 0.8440 0.7046 0.7046 0.6086
0.4074 0.1067 0.3190 0.3190 0.2917 0.2917 0.2521 0.2076 0.1923 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.97267679
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406944.05868507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08479919
PAW double counting = 61523.54837837 -59899.42809695
entropy T*S EENTRO = -0.00744116
eigenvalues EBANDS = -2283.37730398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37394898 eV
energy without entropy = -414.36650782 energy(sigma->0) = -414.37146859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12430
total energy-change (2. order) :-0.5158683E+00 (-0.1642295E-01)
number of electron 674.0000011 magnetization 9.0349481
augmentation part 200.0280921 magnetization 7.1800115
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.211708 electrons x Angstroem
Tr[quadrupol] -14254.446882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001311 eV
added-field ion interaction -7.996438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48737E+00 rms(broyden)= 0.48737E+00
rms(prec ) = 0.49579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
13.0636 2.1440 1.6915 1.6915 1.1569 1.1569 0.8859 0.6979 0.6979 0.5633
0.5633 0.1067 0.3745 0.3156 0.3156 0.3316 0.2568 0.2568 0.2076 0.1927
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.65463388
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406925.73738603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49623482
PAW double counting = 61497.40943904 -59873.37586541
entropy T*S EENTRO = 0.01274314
eigenvalues EBANDS = -2302.24134056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88981728 eV
energy without entropy = -414.90256042 energy(sigma->0) = -414.89406499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12210
total energy-change (2. order) :-0.4516773E+00 (-0.1167876E-01)
number of electron 674.0000011 magnetization 6.8992050
augmentation part 200.0373978 magnetization 5.5364514
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.165002 electrons x Angstroem
Tr[quadrupol] -14253.779992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000796 eV
added-field ion interaction -4.755391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33946E+00 rms(broyden)= 0.33946E+00
rms(prec ) = 0.34758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3594
15.1350 2.0475 1.8650 1.8650 1.2447 1.2447 0.7221 0.7221 0.6791 0.6791
0.6948 0.5183 0.1067 0.3691 0.3163 0.3163 0.3052 0.2614 0.2491 0.2076
0.1927 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.89619555
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406896.85023445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84871474
PAW double counting = 61509.67133820 -59886.02473586
entropy T*S EENTRO = 0.01048382
eigenvalues EBANDS = -2333.78498037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34149454 eV
energy without entropy = -415.35197836 energy(sigma->0) = -415.34498915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11166
total energy-change (2. order) :-0.3747947E+00 (-0.5080374E-02)
number of electron 674.0000011 magnetization 5.8441243
augmentation part 200.0661831 magnetization 4.8152187
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.140394 electrons x Angstroem
Tr[quadrupol] -14252.947341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000577 eV
added-field ion interaction -3.627316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29280E+00 rms(broyden)= 0.29280E+00
rms(prec ) = 0.31042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
17.2124 1.9396 1.9396 1.9563 1.3805 1.3805 0.8474 0.8474 0.6940 0.6940
0.6703 0.5721 0.1067 0.3816 0.3170 0.3170 0.3053 0.3053 0.2573 0.2477
0.2076 0.1927 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.02449041
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406865.30930396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22908673
PAW double counting = 61566.00039238 -59943.04802574
entropy T*S EENTRO = 0.00713610
eigenvalues EBANDS = -2365.51178898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71628921 eV
energy without entropy = -415.72342532 energy(sigma->0) = -415.71866791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10870
total energy-change (2. order) :-0.3398235E+00 (-0.3989300E-02)
number of electron 674.0000011 magnetization 4.9845089
augmentation part 200.1172864 magnetization 4.0767866
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.121208 electrons x Angstroem
Tr[quadrupol] -14252.281769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction -2.408341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27856E+00 rms(broyden)= 0.27856E+00
rms(prec ) = 0.30529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
19.5592 2.0331 2.0331 1.8012 1.6296 1.6296 0.9045 0.9045 0.6899 0.6899
0.6421 0.6421 0.4378 0.1067 0.3599 0.3164 0.3164 0.3158 0.2589 0.2511
0.2076 0.1926 0.1659 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.24361250
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406838.19883490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68527722
PAW double counting = 61614.49345199 -59992.19595152
entropy T*S EENTRO = 0.00618731
eigenvalues EBANDS = -2392.98157912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05611267 eV
energy without entropy = -416.06229998 energy(sigma->0) = -416.05817511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) :-0.4462938E+00 (-0.3669713E-02)
number of electron 674.0000011 magnetization 4.5743087
augmentation part 200.1786582 magnetization 3.7602781
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.101125 electrons x Angstroem
Tr[quadrupol] -14251.510527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction -1.104132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15848E+00 rms(broyden)= 0.15847E+00
rms(prec ) = 0.17679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
21.0402 2.2768 2.2768 1.8452 1.8452 1.5304 0.9084 0.9084 0.6917 0.6917
0.6787 0.6787 0.5739 0.1067 0.3953 0.3165 0.3165 0.3295 0.3086 0.2602
0.2488 0.2076 0.1927 0.1662 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54795185
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406807.09154477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97790908
PAW double counting = 61666.33308244 -60044.76147018
entropy T*S EENTRO = 0.00537506
eigenvalues EBANDS = -2424.40543379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50240646 eV
energy without entropy = -416.50778152 energy(sigma->0) = -416.50419815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.3818365E+00 (-0.1832525E-02)
number of electron 674.0000011 magnetization 3.6644780
augmentation part 200.2035549 magnetization 2.9188319
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.053130 electrons x Angstroem
Tr[quadrupol] -14250.871750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -2.482330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12365E+00 rms(broyden)= 0.12365E+00
rms(prec ) = 0.12852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
21.9269 2.2797 2.2797 1.9866 1.9866 1.4335 0.9282 0.9282 0.7011 0.7011
0.7268 0.7268 0.5852 0.4462 0.1067 0.3626 0.3164 0.3164 0.3097 0.2987
0.2598 0.2492 0.2076 0.1927 0.1661 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16997061
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406788.84246744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47949419
PAW double counting = 61683.92262272 -60062.59915846
entropy T*S EENTRO = 0.00484105
eigenvalues EBANDS = -2440.91126952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88424300 eV
energy without entropy = -416.88908406 energy(sigma->0) = -416.88585669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10429
total energy-change (2. order) :-0.1575010E+00 (-0.1221632E-02)
number of electron 674.0000011 magnetization 2.8922772
augmentation part 200.2229166 magnetization 2.3422980
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.016874 electrons x Angstroem
Tr[quadrupol] -14250.398924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.040132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92303E-01 rms(broyden)= 0.92301E-01
rms(prec ) = 0.95925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
22.5028 2.4945 2.4945 1.8466 1.8466 1.4297 0.9728 0.9728 0.7822 0.7822
0.7033 0.7033 0.5714 0.5494 0.1067 0.3936 0.3166 0.3166 0.3294 0.3084
0.2638 0.2607 0.2473 0.2076 0.1927 0.1662 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61224276
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406771.21414085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19998352
PAW double counting = 61698.18345234 -60077.12207334
entropy T*S EENTRO = 0.00276343
eigenvalues EBANDS = -2459.59569570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04174400 eV
energy without entropy = -417.04450743 energy(sigma->0) = -417.04266514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10521
total energy-change (2. order) :-0.1091079E+00 (-0.7914639E-03)
number of electron 674.0000011 magnetization 1.9101989
augmentation part 200.2352530 magnetization 1.5219376
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.005273 electrons x Angstroem
Tr[quadrupol] -14250.004402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.356504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92854E-01 rms(broyden)= 0.92852E-01
rms(prec ) = 0.98214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5342
22.8634 2.6222 2.6222 1.7381 1.7381 1.4527 1.0696 1.0696 0.8182 0.8182
0.6986 0.6986 0.6171 0.5776 0.4268 0.1067 0.3163 0.3163 0.3429 0.3040
0.3040 0.2602 0.2482 0.2076 0.1928 0.1917 0.1661 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29587870
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406758.38141990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01806092
PAW double counting = 61702.22474390 -60081.27637181
entropy T*S EENTRO = 0.00056346
eigenvalues EBANDS = -2472.92403100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15085188 eV
energy without entropy = -417.15141534 energy(sigma->0) = -417.15103970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.7170435E-01 (-0.9157459E-03)
number of electron 674.0000011 magnetization 1.2873408
augmentation part 200.2409582 magnetization 1.1090971
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.007268 electrons x Angstroem
Tr[quadrupol] -14249.479930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.491396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88988E-01 rms(broyden)= 0.88987E-01
rms(prec ) = 0.10140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
23.0569 2.6799 2.6799 1.6069 1.5546 1.5546 1.2100 1.2100 0.7894 0.7894
0.6975 0.6975 0.7155 0.5637 0.5637 0.1067 0.3889 0.3587 0.3164 0.3164
0.3113 0.2926 0.2599 0.2490 0.2076 0.1927 0.1668 0.1668 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16098568
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406742.33137225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88314746
PAW double counting = 61698.61707388 -60077.66257643
entropy T*S EENTRO = -0.00088626
eigenvalues EBANDS = -2488.78065215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22255623 eV
energy without entropy = -417.22166997 energy(sigma->0) = -417.22226081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11108
total energy-change (2. order) :-0.5793859E-01 (-0.8811553E-03)
number of electron 674.0000011 magnetization 0.6195979
augmentation part 200.2349515 magnetization 0.5669031
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.011539 electrons x Angstroem
Tr[quadrupol] -14249.101094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.745692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56547E-01 rms(broyden)= 0.56545E-01
rms(prec ) = 0.60530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
23.5578 2.8066 2.8066 2.0888 1.4459 1.4459 1.4434 1.0784 1.0784 0.7924
0.7924 0.6992 0.6992 0.6175 0.5579 0.4696 0.1067 0.3682 0.3163 0.3163
0.3265 0.3076 0.2765 0.2596 0.2487 0.2076 0.1927 0.1694 0.1662 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90668683
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406731.41611661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82516925
PAW double counting = 61682.99820146 -60061.80537487
entropy T*S EENTRO = -0.00064344
eigenvalues EBANDS = -2499.68014129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28049483 eV
energy without entropy = -417.27985139 energy(sigma->0) = -417.28028035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11421
total energy-change (2. order) :-0.1308941E+00 (-0.1009238E-02)
number of electron 674.0000011 magnetization -0.2099908
augmentation part 200.2303283 magnetization -0.1336417
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.008460 electrons x Angstroem
Tr[quadrupol] -14248.732563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.521450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55540E-01 rms(broyden)= 0.55537E-01
rms(prec ) = 0.61192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
24.0585 2.8912 2.8912 1.9625 1.8526 1.5824 1.5824 1.0823 1.0823 0.8105
0.8105 0.7000 0.7000 0.6407 0.5411 0.5411 0.4118 0.1067 0.3595 0.3164
0.3164 0.3130 0.3130 0.2594 0.2594 0.2495 0.2076 0.1927 0.1695 0.1661
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13093128
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406719.75405613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69311385
PAW double counting = 61672.75261762 -60051.38133632
entropy T*S EENTRO = -0.00072411
eigenvalues EBANDS = -2511.74365899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41138896 eV
energy without entropy = -417.41066485 energy(sigma->0) = -417.41114759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11752
total energy-change (2. order) :-0.1001187E+00 (-0.1304675E-02)
number of electron 674.0000011 magnetization -0.4536861
augmentation part 200.2315111 magnetization -0.2221749
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.015213 electrons x Angstroem
Tr[quadrupol] -14248.294286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.892329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63076E-01 rms(broyden)= 0.63075E-01
rms(prec ) = 0.68388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
24.2399 4.0062 2.2151 2.2151 1.8070 1.5976 1.5976 1.1641 1.1641 0.8295
0.8295 0.6988 0.6988 0.6192 0.5904 0.5904 0.4550 0.1067 0.3164 0.3164
0.3594 0.3428 0.3142 0.2869 0.2601 0.2469 0.2469 0.2076 0.1927 0.1694
0.1661 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76004777
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406706.28850698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56363327
PAW double counting = 61673.24619167 -60051.84109610
entropy T*S EENTRO = -0.00000959
eigenvalues EBANDS = -2524.84349152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51150763 eV
energy without entropy = -417.51149803 energy(sigma->0) = -417.51150443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11209
total energy-change (2. order) :-0.4708368E-01 (-0.5345071E-03)
number of electron 674.0000011 magnetization -0.4543060
augmentation part 200.2317971 magnetization -0.1883015
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.025931 electrons x Angstroem
Tr[quadrupol] -14248.068288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.443676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58517E-01 rms(broyden)= 0.58516E-01
rms(prec ) = 0.61483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
24.3145 4.9829 2.3692 2.3692 1.7106 1.4480 1.4480 1.3556 1.3556 0.8734
0.8734 0.6976 0.6976 0.6542 0.6542 0.5383 0.5383 0.1067 0.3853 0.3719
0.3164 0.3164 0.3091 0.3091 0.2607 0.2607 0.2490 0.2076 0.1927 0.1694
0.1660 0.1660 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20868801
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406699.92555924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50871933
PAW double counting = 61674.48622836 -60053.06431217
entropy T*S EENTRO = 0.00016203
eigenvalues EBANDS = -2530.66424147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55859131 eV
energy without entropy = -417.55875334 energy(sigma->0) = -417.55864532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11773
total energy-change (2. order) :-0.6725242E-01 (-0.7922188E-03)
number of electron 674.0000011 magnetization -0.2924022
augmentation part 200.2285056 magnetization -0.0566774
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.044567 electrons x Angstroem
Tr[quadrupol] -14247.860994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction -2.348177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40240E-01 rms(broyden)= 0.40239E-01
rms(prec ) = 0.41732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
24.3070 5.4428 2.5316 2.5316 1.5791 1.4810 1.4810 1.3558 1.3558 0.8966
0.8966 0.6979 0.6979 0.7004 0.7004 0.5401 0.4950 0.4950 0.1067 0.3797
0.3594 0.3164 0.3164 0.3063 0.3041 0.2587 0.2587 0.2489 0.2076 0.1927
0.1658 0.1658 0.1691 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30414812
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406694.89229573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45385449
PAW double counting = 61674.72183222 -60053.24050742
entropy T*S EENTRO = 0.00010924
eigenvalues EBANDS = -2534.86470850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62584373 eV
energy without entropy = -417.62595297 energy(sigma->0) = -417.62588015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.3835789E-01 (-0.3810876E-03)
number of electron 674.0000011 magnetization -0.2247880
augmentation part 200.2240767 magnetization -0.0504006
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.058929 electrons x Angstroem
Tr[quadrupol] -14247.795908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -2.929114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27603E-01 rms(broyden)= 0.27603E-01
rms(prec ) = 0.28348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5383
24.4192 6.1057 2.6068 2.6068 1.4559 1.4559 1.4867 1.4866 1.4866 0.8650
0.8650 0.8311 0.8311 0.6989 0.6989 0.6009 0.5502 0.5502 0.3977 0.1067
0.3698 0.3164 0.3164 0.3119 0.3119 0.2796 0.2600 0.2501 0.2501 0.2076
0.1927 0.1697 0.1673 0.1656 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.72316763
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406693.78401984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43981310
PAW double counting = 61672.16228126 -60050.60359321
entropy T*S EENTRO = 0.00008307
eigenvalues EBANDS = -2535.49365747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66420162 eV
energy without entropy = -417.66428469 energy(sigma->0) = -417.66422931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11543
total energy-change (2. order) :-0.6070079E-01 (-0.3969291E-03)
number of electron 674.0000011 magnetization -0.2278515
augmentation part 200.2236150 magnetization -0.1015728
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.073072 electrons x Angstroem
Tr[quadrupol] -14247.705435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction -3.414082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21436E-01 rms(broyden)= 0.21436E-01
rms(prec ) = 0.22277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
24.5408 7.5443 2.6897 2.6897 1.7219 1.7219 1.4940 1.4940 1.3061 0.9201
0.9201 0.6985 0.6985 0.7929 0.7929 0.6651 0.6651 0.5707 0.5707 0.1067
0.3901 0.3613 0.3164 0.3164 0.3104 0.3104 0.2699 0.2599 0.2490 0.2490
0.2076 0.1927 0.1696 0.1674 0.1656 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23814538
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406691.54096777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38558204
PAW double counting = 61672.97587217 -60051.41540579
entropy T*S EENTRO = -0.00012793
eigenvalues EBANDS = -2537.25972435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72490241 eV
energy without entropy = -417.72477448 energy(sigma->0) = -417.72485977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11433
total energy-change (2. order) :-0.6721325E-01 (-0.2531645E-03)
number of electron 674.0000011 magnetization -0.1436844
augmentation part 200.2249752 magnetization -0.0407707
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.083580 electrons x Angstroem
Tr[quadrupol] -14247.616314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction -3.655677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16737E-01 rms(broyden)= 0.16737E-01
rms(prec ) = 0.18374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6106
24.5404 9.2221 2.8340 2.8340 1.8841 1.5554 1.5554 1.4948 1.4948 0.9913
0.9913 0.9042 0.7982 0.7982 0.6983 0.6983 0.6304 0.5452 0.5452 0.1067
0.4047 0.3164 0.3164 0.3683 0.3542 0.3089 0.3089 0.2680 0.2598 0.2482
0.2482 0.2076 0.1927 0.1696 0.1674 0.1656 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99650201
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406688.86479430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31001919
PAW double counting = 61677.14870154 -60055.65045348
entropy T*S EENTRO = -0.00016088
eigenvalues EBANDS = -2539.62365358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79211567 eV
energy without entropy = -417.79195478 energy(sigma->0) = -417.79206204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11646
total energy-change (2. order) :-0.9931242E-01 (-0.2352956E-03)
number of electron 674.0000011 magnetization -0.0640246
augmentation part 200.2260926 magnetization -0.0035823
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.094150 electrons x Angstroem
Tr[quadrupol] -14247.570647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction -3.837067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10017E-01 rms(broyden)= 0.10017E-01
rms(prec ) = 0.10392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
24.3985 10.6478 2.9581 2.9581 2.1972 1.5743 1.5743 1.5427 1.5427 1.0297
1.0297 0.9409 0.8020 0.8020 0.6983 0.6983 0.6366 0.5733 0.5733 0.5292
0.1067 0.3918 0.3667 0.3164 0.3164 0.3228 0.3075 0.3075 0.2663 0.2597
0.2491 0.2468 0.2076 0.1927 0.1696 0.1674 0.1656 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.81505702
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406687.60160880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21390208
PAW double counting = 61679.43895596 -60057.97300400
entropy T*S EENTRO = -0.00023675
eigenvalues EBANDS = -2540.67621744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89142808 eV
energy without entropy = -417.89119133 energy(sigma->0) = -417.89134917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10843
total energy-change (2. order) :-0.2524186E-01 (-0.5047306E-04)
number of electron 674.0000011 magnetization -0.0427503
augmentation part 200.2269780 magnetization -0.0113895
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.101050 electrons x Angstroem
Tr[quadrupol] -14247.581689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction -3.816771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66135E-02 rms(broyden)= 0.66130E-02
rms(prec ) = 0.71989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
24.3517 11.3909 3.0275 3.0275 2.3428 1.5692 1.5692 1.5897 1.5897 1.0447
1.0447 0.9520 0.8232 0.8232 0.6983 0.6983 0.6531 0.5834 0.5615 0.5615
0.4339 0.1067 0.3821 0.3630 0.3164 0.3164 0.3125 0.3125 0.2974 0.2662
0.2598 0.2488 0.2470 0.2076 0.1927 0.1696 0.1674 0.1656 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83531320
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406687.79153110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19197318
PAW double counting = 61680.28950207 -60058.84212211
entropy T*S EENTRO = -0.00027972
eigenvalues EBANDS = -2540.49124930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91666994 eV
energy without entropy = -417.91639022 energy(sigma->0) = -417.91657670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9981
total energy-change (2. order) :-0.4340134E-02 (-0.1807022E-04)
number of electron 674.0000011 magnetization -0.0217273
augmentation part 200.2282073 magnetization -0.0010206
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.106165 electrons x Angstroem
Tr[quadrupol] -14247.596161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction -3.693218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43235E-02 rms(broyden)= 0.43230E-02
rms(prec ) = 0.49014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6241
24.2925 11.7187 2.9724 2.9724 2.3788 1.7199 1.7199 1.5535 1.5535 1.0773
1.0326 1.0326 0.8270 0.8270 0.6984 0.6984 0.7250 0.6156 0.6156 0.5537
0.5537 0.1067 0.3907 0.3699 0.3164 0.3164 0.3391 0.3085 0.3085 0.2815
0.2648 0.2596 0.2490 0.2468 0.2076 0.1927 0.1696 0.1674 0.1656 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.95883530
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406687.94007630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18624912
PAW double counting = 61681.10234659 -60059.67805728
entropy T*S EENTRO = -0.00033730
eigenvalues EBANDS = -2540.44169405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92101007 eV
energy without entropy = -417.92067278 energy(sigma->0) = -417.92089764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8397
total energy-change (2. order) :-0.4186508E-03 (-0.5774579E-05)
number of electron 674.0000011 magnetization -0.0055514
augmentation part 200.2278784 magnetization 0.0082375
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.108998 electrons x Angstroem
Tr[quadrupol] -14247.623030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction -3.466553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30775E-02 rms(broyden)= 0.30773E-02
rms(prec ) = 0.36507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6069
24.2765 11.8900 2.9447 2.9447 2.2783 1.7964 1.7964 1.5518 1.5518 1.2940
1.0537 1.0537 0.8369 0.8369 0.6984 0.6984 0.7971 0.6498 0.6498 0.5578
0.5578 0.1067 0.3951 0.3951 0.3589 0.3164 0.3164 0.3193 0.3078 0.3078
0.2076 0.2668 0.2597 0.2542 0.2462 0.2485 0.1927 0.1696 0.1674 0.1656
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.18548224
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406688.44929264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18882784
PAW double counting = 61680.62963733 -60059.20234652
entropy T*S EENTRO = -0.00032026
eigenvalues EBANDS = -2540.16514056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92142872 eV
energy without entropy = -417.92110847 energy(sigma->0) = -417.92132197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7722
total energy-change (2. order) :-0.4533136E-03 (-0.2898863E-05)
number of electron 674.0000011 magnetization 0.0009335
augmentation part 200.2274767 magnetization 0.0089443
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.111677 electrons x Angstroem
Tr[quadrupol] -14247.668102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000365 eV
added-field ion interaction -2.885357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21467E-02 rms(broyden)= 0.21465E-02
rms(prec ) = 0.26649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5964
24.2750 11.9726 3.0522 3.0522 2.0900 2.0900 1.5417 1.5417 1.6488 1.4178
1.0135 1.0135 0.8820 0.8820 0.6984 0.6984 0.8241 0.8241 0.7264 0.5538
0.5538 0.5559 0.1067 0.4016 0.3785 0.3586 0.3164 0.3164 0.3121 0.3121
0.3006 0.2665 0.2598 0.2076 0.2486 0.2486 0.2450 0.1927 0.1696 0.1674
0.1656 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76666132
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406689.00443127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19096101
PAW double counting = 61680.09972598 -60058.67035406
entropy T*S EENTRO = -0.00033930
eigenvalues EBANDS = -2540.19582956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92188204 eV
energy without entropy = -417.92154274 energy(sigma->0) = -417.92176894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7301
total energy-change (2. order) :-0.6214103E-03 (-0.1849567E-05)
number of electron 674.0000011 magnetization 0.0098418
augmentation part 200.2277291 magnetization 0.0145731
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.113388 electrons x Angstroem
Tr[quadrupol] -14247.708616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction -2.252956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19816E-02 rms(broyden)= 0.19814E-02
rms(prec ) = 0.24409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5863
24.2614 12.0183 3.0741 3.0741 2.3183 2.3183 1.5420 1.5420 1.5272 1.5272
1.1624 1.0209 1.0209 0.8702 0.8231 0.8231 0.6984 0.6984 0.6632 0.6090
0.5577 0.5577 0.1067 0.4163 0.3885 0.3667 0.3164 0.3164 0.3396 0.3095
0.3095 0.3002 0.2076 0.2663 0.2597 0.2492 0.2474 0.2443 0.1927 0.1696
0.1674 0.1656 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39905123
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406689.34811177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19055944
PAW double counting = 61680.06618718 -60058.64245978
entropy T*S EENTRO = -0.00034545
eigenvalues EBANDS = -2540.47910815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92250345 eV
energy without entropy = -417.92215800 energy(sigma->0) = -417.92238830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7071
total energy-change (2. order) :-0.3991401E-03 (-0.1380293E-05)
number of electron 674.0000011 magnetization 0.0122280
augmentation part 200.2277460 magnetization 0.0133269
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.117797 electrons x Angstroem
Tr[quadrupol] -14247.481113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000406 eV
added-field ion interaction -6.909543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31695E-02 rms(broyden)= 0.31694E-02
rms(prec ) = 0.44786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5826
24.2564 12.0575 3.0617 3.0617 2.5936 2.5936 1.5479 1.5479 1.5890 1.5890
1.2517 1.0589 1.0589 0.8374 0.8374 0.6984 0.6984 0.8125 0.6791 0.6791
0.5582 0.5582 0.5581 0.1067 0.3926 0.3926 0.3164 0.3164 0.3553 0.3280
0.3101 0.3101 0.2896 0.2662 0.2597 0.2076 0.2489 0.2474 0.2425 0.1927
0.1696 0.1674 0.1656 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.74243472
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406689.81374723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19126617
PAW double counting = 61679.81932294 -60058.39770929
entropy T*S EENTRO = -0.00035479
eigenvalues EBANDS = -2535.35583896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92290259 eV
energy without entropy = -417.92254779 energy(sigma->0) = -417.92278432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6613
total energy-change (2. order) :-0.2199270E-03 (-0.6140710E-06)
number of electron 674.0000011 magnetization 0.0099580
augmentation part 200.2275575 magnetization 0.0099102
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.121182 electrons x Angstroem
Tr[quadrupol] -14247.376215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction -9.277478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25023E-02 rms(broyden)= 0.25022E-02
rms(prec ) = 0.36940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6179
24.1727 12.0689 3.8099 2.4444 2.1552 2.1552 1.5388 1.5388 1.4014 1.4014
1.0908 0.8439 0.8439 0.7078 0.7078 0.6098 0.6098 0.5475 0.5475 0.0960
0.4392 0.4037 0.3660 0.3660 0.1926 0.1696 0.1672 0.1656 0.1656 0.2077
0.3211 0.3108 0.3049 0.2885 0.2885 0.2661 0.2593 0.2470 0.2470 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.37447553
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406690.15641619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19265824
PAW double counting = 61679.38034850 -60057.95440477
entropy T*S EENTRO = -0.00034221
eigenvalues EBANDS = -2532.65116547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92312252 eV
energy without entropy = -417.92278031 energy(sigma->0) = -417.92300845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6451
total energy-change (2. order) :-0.2440908E-03 (-0.5546510E-06)
number of electron 674.0000011 magnetization 0.0082746
augmentation part 200.2277356 magnetization 0.0082470
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.121865 electrons x Angstroem
Tr[quadrupol] -14247.343102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000434 eV
added-field ion interaction -10.056976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14090E-02 rms(broyden)= 0.14088E-02
rms(prec ) = 0.18499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5993
24.1678 12.0606 3.9022 2.5292 2.2191 2.2191 1.5322 1.5322 1.4288 1.4288
1.0783 0.8784 0.8784 0.7084 0.7084 0.6065 0.6040 0.6040 0.5268 0.5268
0.0682 0.4056 0.4056 0.3582 0.3582 0.1656 0.1656 0.1696 0.1673 0.1926
0.2077 0.3203 0.3059 0.2974 0.2974 0.2812 0.2593 0.2659 0.2437 0.2485
0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.59497229
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406690.27689816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19205240
PAW double counting = 61679.56628055 -60058.14425152
entropy T*S EENTRO = -0.00034865
eigenvalues EBANDS = -2531.74689736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92336661 eV
energy without entropy = -417.92301795 energy(sigma->0) = -417.92325039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5995
total energy-change (2. order) :-0.2418969E-03 (-0.3405520E-06)
number of electron 674.0000011 magnetization 0.0074451
augmentation part 200.2276631 magnetization 0.0076185
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.122137 electrons x Angstroem
Tr[quadrupol] -14247.330079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction -10.443860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86726E-03 rms(broyden)= 0.86688E-03
rms(prec ) = 0.10559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
24.1766 12.0458 3.9678 2.5887 2.2308 2.2308 1.5233 1.5233 1.4541 1.4541
0.9878 0.9060 0.9060 0.7142 0.7142 0.6822 0.6822 0.6280 0.5560 0.5560
0.0688 0.4508 0.4085 0.3720 0.3707 0.3356 0.1656 0.1656 0.1673 0.1696
0.1926 0.2077 0.3192 0.3085 0.3013 0.2854 0.2660 0.2592 0.2466 0.2466
0.2515 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.20808672
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406690.51598317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19254879
PAW double counting = 61679.43348631 -60058.01063750
entropy T*S EENTRO = -0.00034386
eigenvalues EBANDS = -2531.12248964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92360850 eV
energy without entropy = -417.92326464 energy(sigma->0) = -417.92349388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5233
total energy-change (2. order) :-0.2177970E-03 (-0.2078221E-06)
number of electron 674.0000011 magnetization 0.0046045
augmentation part 200.2275116 magnetization 0.0049743
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.122316 electrons x Angstroem
Tr[quadrupol] -14247.332653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction -10.459133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89040E-03 rms(broyden)= 0.89016E-03
rms(prec ) = 0.12517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
24.1902 12.0183 4.0893 2.6305 2.2131 2.2131 1.5291 1.5291 1.5112 1.5112
1.0782 1.0782 0.8862 0.8862 0.7604 0.7604 0.6996 0.6293 0.5751 0.5751
0.5503 0.0675 0.4334 0.4023 0.3692 0.3692 0.1656 0.1656 0.1696 0.1673
0.1926 0.2077 0.3239 0.3181 0.3057 0.2915 0.2915 0.2661 0.2591 0.2587
0.2444 0.2482 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.19281245
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406690.72463376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19314231
PAW double counting = 61679.29901257 -60057.87507547
entropy T*S EENTRO = -0.00034428
eigenvalues EBANDS = -2530.90046396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92382630 eV
energy without entropy = -417.92348202 energy(sigma->0) = -417.92371154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4166
total energy-change (2. order) :-0.2260488E-03 (-0.1055857E-06)
number of electron 674.0000011 magnetization 0.0006470
augmentation part 200.2274484 magnetization 0.0016252
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.122411 electrons x Angstroem
Tr[quadrupol] -14247.349334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction -10.102025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47083E-03 rms(broyden)= 0.47039E-03
rms(prec ) = 0.53229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
24.2001 11.9977 4.2918 2.9722 2.1463 2.0945 2.0945 1.5176 1.5176 1.2477
1.2477 1.0921 1.0921 0.7942 0.7942 0.7246 0.7246 0.6188 0.6188 0.5650
0.5650 0.0600 0.4836 0.4001 0.3876 0.3613 0.3613 0.1656 0.1656 0.1696
0.1673 0.1926 0.2077 0.3213 0.3148 0.3048 0.2912 0.2912 0.2663 0.2436
0.2473 0.2484 0.2591 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.54991941
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406690.82963515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19332814
PAW double counting = 61679.21615602 -60057.79210554
entropy T*S EENTRO = -0.00034735
eigenvalues EBANDS = -2531.15309172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92405235 eV
energy without entropy = -417.92370500 energy(sigma->0) = -417.92393657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4831
total energy-change (2. order) :-0.3515705E-03 (-0.1478128E-06)
number of electron 674.0000011 magnetization -0.0002696
augmentation part 200.2274105 magnetization 0.0013222
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.122432 electrons x Angstroem
Tr[quadrupol] -14247.365650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -9.738435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42424E-03 rms(broyden)= 0.42377E-03
rms(prec ) = 0.44998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
20.7961 11.7218 4.4729 2.8295 2.2987 1.9552 1.6500 1.6500 1.5202 1.2559
0.9092 0.9092 0.7366 0.7366 0.6285 0.6285 0.5612 0.5612 0.0476 0.5004
0.4514 0.3924 0.3720 0.1926 0.1656 0.1656 0.1671 0.1696 0.3427 0.3337
0.3040 0.3040 0.3031 0.2340 0.2818 0.2663 0.2567 0.2539 0.2460 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.91350976
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406690.93903172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19331402
PAW double counting = 61679.17959917 -60057.75614566
entropy T*S EENTRO = -0.00034338
eigenvalues EBANDS = -2531.40702995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92440392 eV
energy without entropy = -417.92406054 energy(sigma->0) = -417.92428946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3925
total energy-change (2. order) :-0.3243812E-03 (-0.1029724E-06)
number of electron 674.0000011 magnetization -0.0004611
augmentation part 200.2274215 magnetization 0.0009171
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.122213 electrons x Angstroem
Tr[quadrupol] -14247.400374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000437 eV
added-field ion interaction -8.991788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55815E-03 rms(broyden)= 0.55779E-03
rms(prec ) = 0.74040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
20.7855 11.7670 4.5214 3.1651 2.2715 2.1781 1.6834 1.6834 1.4122 1.4122
0.9763 0.8826 0.8826 0.7729 0.6284 0.6284 0.5979 0.5501 0.5501 0.0511
0.4555 0.4135 0.3919 0.3718 0.1926 0.1656 0.1656 0.1671 0.1696 0.3393
0.3280 0.3040 0.3040 0.3034 0.2327 0.2768 0.2663 0.2539 0.2459 0.2472
0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.66015857
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406691.03158929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19320261
PAW double counting = 61679.24182020 -60057.81949952
entropy T*S EENTRO = -0.00034547
eigenvalues EBANDS = -2532.06019924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92472830 eV
energy without entropy = -417.92438283 energy(sigma->0) = -417.92461314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) :-0.2417345E-03 (-0.7939258E-07)
number of electron 674.0000011 magnetization 0.0003500
augmentation part 200.2273997 magnetization 0.0014719
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.122122 electrons x Angstroem
Tr[quadrupol] -14247.434575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction -8.256364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37789E-03 rms(broyden)= 0.37737E-03
rms(prec ) = 0.47632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
20.7947 11.7860 4.8658 3.4026 2.2715 2.2715 1.7002 1.7002 1.4502 1.4502
1.0637 0.9073 0.9073 0.7693 0.6595 0.6595 0.6086 0.5692 0.5692 0.0506
0.5095 0.4497 0.3990 0.3887 0.3719 0.1926 0.1656 0.1656 0.1671 0.1696
0.3348 0.3203 0.3019 0.3019 0.3041 0.2324 0.2725 0.2663 0.2459 0.2473
0.2539 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.39558318
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406691.10153358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19320563
PAW double counting = 61679.26173742 -60057.83985840
entropy T*S EENTRO = -0.00034529
eigenvalues EBANDS = -2532.72548283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92497004 eV
energy without entropy = -417.92462474 energy(sigma->0) = -417.92485494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4017
total energy-change (2. order) :-0.1883469E-03 (-0.8668502E-07)
number of electron 674.0000011 magnetization 0.0014132
augmentation part 200.2273606 magnetization 0.0020686
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.122046 electrons x Angstroem
Tr[quadrupol] -14247.469193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction -7.522938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28676E-03 rms(broyden)= 0.28607E-03
rms(prec ) = 0.35218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
20.7961 11.7817 5.6291 3.4211 2.3367 2.3367 1.6617 1.6617 1.6527 1.6527
1.2198 0.9523 0.8660 0.8660 0.7747 0.6326 0.6326 0.0506 0.5989 0.5461
0.5461 0.4875 0.4413 0.3938 0.1929 0.1656 0.1656 0.1671 0.1696 0.3721
0.3529 0.3353 0.3199 0.3028 0.3028 0.3029 0.2310 0.2723 0.2663 0.2540
0.2452 0.2473 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.12900980
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406691.17157576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19327909
PAW double counting = 61679.27757452 -60057.85593569
entropy T*S EENTRO = -0.00034645
eigenvalues EBANDS = -2533.38888773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92515838 eV
energy without entropy = -417.92481193 energy(sigma->0) = -417.92504290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3459
total energy-change (2. order) :-0.1342133E-03 (-0.4878776E-07)
number of electron 674.0000011 magnetization -0.0005515
augmentation part 200.2273267 magnetization -0.0004021
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.121942 electrons x Angstroem
Tr[quadrupol] -14247.503919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000435 eV
added-field ion interaction -6.788892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18688E-03 rms(broyden)= 0.18582E-03
rms(prec ) = 0.21818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5695
20.8300 11.7403 6.5707 3.7321 2.4199 2.3183 1.8949 1.6841 1.6841 1.3948
1.3948 0.9569 0.9569 0.8238 0.7729 0.6790 0.6790 0.5983 0.5983 0.5487
0.5487 0.0525 0.4442 0.4442 0.3939 0.3718 0.1926 0.1656 0.1656 0.1671
0.1696 0.3392 0.3392 0.3171 0.2984 0.2984 0.3041 0.2310 0.2725 0.2663
0.2541 0.2456 0.2511 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.86305657
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406691.22094057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19335806
PAW double counting = 61679.28252498 -60057.86098321
entropy T*S EENTRO = -0.00034764
eigenvalues EBANDS = -2534.07368462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92529260 eV
energy without entropy = -417.92494496 energy(sigma->0) = -417.92517672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3563
total energy-change (2. order) :-0.9928951E-04 (-0.6395069E-07)
number of electron 674.0000011 magnetization -0.0018408
augmentation part 200.2273329 magnetization -0.0013009
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.121739 electrons x Angstroem
Tr[quadrupol] -14247.538750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000434 eV
added-field ion interaction -6.051096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21283E-03 rms(broyden)= 0.21191E-03
rms(prec ) = 0.27060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
12.0530 6.9049 6.9049 3.3970 2.3267 2.3267 1.8131 1.4414 1.4414 1.0301
0.8782 0.8782 0.8234 0.8234 0.8254 0.0491 0.6469 0.5803 0.5803 0.5067
0.5067 0.4435 0.4108 0.3790 0.1696 0.1671 0.1655 0.1655 0.3418 0.3343
0.3249 0.3066 0.3066 0.2980 0.2703 0.2656 0.2410 0.2443 0.2473 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.60085361
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406691.21335887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19321700
PAW double counting = 61679.25929735 -60057.83759775
entropy T*S EENTRO = -0.00034784
eigenvalues EBANDS = -2534.81917923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92539189 eV
energy without entropy = -417.92504404 energy(sigma->0) = -417.92527594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3115
total energy-change (2. order) :-0.5343998E-04 (-0.3423849E-07)
number of electron 674.0000011 magnetization -0.0015013
augmentation part 200.2273444 magnetization -0.0007372
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.121655 electrons x Angstroem
Tr[quadrupol] -14247.574065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000433 eV
added-field ion interaction -5.320980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14644E-03 rms(broyden)= 0.14510E-03
rms(prec ) = 0.16914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
12.0696 7.2667 7.2667 3.6071 2.4631 2.2890 1.8076 1.3960 1.3960 1.0334
1.0334 0.9805 0.9805 0.8115 0.8115 0.6965 0.0566 0.6279 0.5647 0.5647
0.5001 0.5001 0.4173 0.3790 0.1696 0.1671 0.1655 0.1655 0.3656 0.3387
0.3298 0.3163 0.3058 0.2988 0.2914 0.2404 0.2443 0.2475 0.2504 0.2656
0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.33097003
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406691.19883223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19308870
PAW double counting = 61679.23818344 -60057.81630345
entropy T*S EENTRO = -0.00034730
eigenvalues EBANDS = -2535.56392836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92544533 eV
energy without entropy = -417.92509802 energy(sigma->0) = -417.92532956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.2844649E-04 (-0.3204179E-07)
number of electron 674.0000011 magnetization -0.0009855
augmentation part 200.2273378 magnetization -0.0004043
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.121661 electrons x Angstroem
Tr[quadrupol] -14247.609746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000433 eV
added-field ion interaction -4.595274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11710E-03 rms(broyden)= 0.11541E-03
rms(prec ) = 0.15166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
12.1819 7.7584 7.7584 3.5796 2.5513 2.2569 1.8201 1.6500 1.3107 1.3107
1.0767 0.9265 0.9265 0.8871 0.7581 0.6827 0.6827 0.0583 0.5690 0.5690
0.5269 0.5269 0.4136 0.4136 0.1696 0.1671 0.1655 0.1655 0.3765 0.3567
0.3386 0.3232 0.3068 0.3068 0.2986 0.2403 0.2424 0.2481 0.2498 0.2708
0.2651 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.05667629
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406691.19079668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19304648
PAW double counting = 61679.23932111 -60057.81732201
entropy T*S EENTRO = -0.00034822
eigenvalues EBANDS = -2536.29777458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92547377 eV
energy without entropy = -417.92512555 energy(sigma->0) = -417.92535770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2695
total energy-change (2. order) :-0.1070034E-04 (-0.1646154E-07)
number of electron 674.0000011 magnetization -0.0005061
augmentation part 200.2273388 magnetization -0.0001471
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.121665 electrons x Angstroem
Tr[quadrupol] -14247.646273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000433 eV
added-field ion interaction -3.869412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62462E-04 rms(broyden)= 0.59258E-04
rms(prec ) = 0.66221E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
12.2487 8.9742 6.8530 3.5876 2.6189 2.2471 2.0587 1.6333 1.4014 1.1443
1.1443 0.9207 0.9207 0.8841 0.7658 0.7658 0.6538 0.6538 0.5683 0.5683
0.5287 0.0598 0.4171 0.4171 0.3782 0.3782 0.1696 0.1671 0.1654 0.1654
0.3365 0.3365 0.2258 0.3195 0.2998 0.2919 0.2919 0.2416 0.2698 0.2653
0.2480 0.2554 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78253779
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406691.19308517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19304681
PAW double counting = 61679.23746648 -60057.81540061
entropy T*S EENTRO = -0.00034779
eigenvalues EBANDS = -2537.02142583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92548447 eV
energy without entropy = -417.92513668 energy(sigma->0) = -417.92536854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2550
total energy-change (2. order) :-0.6784641E-05 (-0.1378427E-07)
number of electron 674.0000011 magnetization -0.0005061
augmentation part 200.2273388 magnetization -0.0001471
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.121673 electrons x Angstroem
Tr[quadrupol] -14247.664414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000433 eV
added-field ion interaction -3.506637 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14531264
Ewald energy TEWEN = 356781.94109053
-Hartree energ DENC = -406691.19059464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19304409
PAW double counting = 61679.24265715 -60057.82054749
entropy T*S EENTRO = -0.00034770
eigenvalues EBANDS = -2537.38673914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92549126 eV
energy without entropy = -417.92514355 energy(sigma->0) = -417.92537536
--------------------------------------------------------------------------------------------------------
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 -73.8404 2 -73.8419 3 -73.8451 4 -73.8486 5 -73.8283
6 -73.8204 7 -73.8295 8 -73.8309 9 -73.8552 10 -73.8363
11 -73.8532 12 -73.8256 13 -73.8457 14 -73.8508 15 -73.8539
16 -73.8396 17 -74.3668 18 -74.3696 19 -74.3517 20 -74.3406
21 -74.3694 22 -74.3633 23 -74.3495 24 -74.3667 25 -74.3363
26 -74.3597 27 -74.3571 28 -74.3633 29 -74.3735 30 -74.3717
31 -74.3664 32 -74.3341 33 -74.3596 34 -74.3509 35 -74.3633
36 -74.3660 37 -74.3625 38 -74.3557 39 -74.3572 40 -74.3653
41 -74.3392 42 -74.3496 43 -74.3481 44 -74.3361 45 -74.3320
46 -74.3550 47 -74.3828 48 -74.3545 49 -73.8398 50 -73.8579
51 -73.8540 52 -73.8718 53 -74.2278 54 -73.8227 55 -73.8460
56 -73.8651 57 -73.8701 58 -73.8481 59 -73.8553 60 -73.8440
61 -73.8696 62 -73.8367 63 -73.8221 64 -73.8676 65 -40.1087
66 -39.9154 67 -39.5312 68 -40.7486 69 -76.9100 70 -77.1839
71 -76.9738 72 -76.0154 73 -95.1124
E-fermi : -0.1930 XC(G=0): -5.1096 alpha+bet : -5.3890
Fermi energy: -0.1929701458
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6287 1.00000
2 -21.5825 1.00000
3 -21.1105 1.00000
4 -20.6881 1.00000
5 -12.6558 1.00000
6 -9.7963 1.00000
7 -9.7771 1.00000
8 -9.4749 1.00000
9 -8.4436 1.00000
10 -7.9716 1.00000
11 -7.9491 1.00000
12 -7.9484 1.00000
13 -7.9449 1.00000
14 -7.9422 1.00000
15 -7.9395 1.00000
16 -7.7556 1.00000
17 -7.3140 1.00000
18 -7.2647 1.00000
19 -7.1938 1.00000
20 -7.0281 1.00000
21 -7.0162 1.00000
22 -7.0124 1.00000
23 -6.9551 1.00000
24 -6.8751 1.00000
25 -6.8731 1.00000
26 -6.8714 1.00000
27 -6.8620 1.00000
28 -6.8597 1.00000
29 -6.8568 1.00000
30 -6.8532 1.00000
31 -6.8479 1.00000
32 -6.6218 1.00000
33 -6.4112 1.00000
34 -6.4079 1.00000
35 -6.3925 1.00000
36 -6.1218 1.00000
37 -6.1195 1.00000
38 -6.1130 1.00000
39 -6.1094 1.00000
40 -6.1078 1.00000
41 -6.1067 1.00000
42 -6.1046 1.00000
43 -6.1035 1.00000
44 -6.1000 1.00000
45 -6.0979 1.00000
46 -6.0952 1.00000
47 -6.0935 1.00000
48 -6.0904 1.00000
49 -6.0875 1.00000
50 -6.0816 1.00000
51 -6.0152 1.00000
52 -6.0115 1.00000
53 -6.0068 1.00000
54 -5.9481 1.00000
55 -5.9443 1.00000
56 -5.9367 1.00000
57 -5.9363 1.00000
58 -5.9328 1.00000
59 -5.9248 1.00000
60 -5.7690 1.00000
61 -5.7629 1.00000
62 -5.7586 1.00000
63 -5.7508 1.00000
64 -5.7417 1.00000
65 -5.7302 1.00000
66 -5.6283 1.00000
67 -5.6269 1.00000
68 -5.6221 1.00000
69 -5.6198 1.00000
70 -5.6144 1.00000
71 -5.6122 1.00000
72 -5.5290 1.00000
73 -5.2921 1.00000
74 -5.2754 1.00000
75 -5.2737 1.00000
76 -5.2724 1.00000
77 -5.2690 1.00000
78 -5.2620 1.00000
79 -5.2222 1.00000
80 -5.1862 1.00000
81 -5.1774 1.00000
82 -5.1499 1.00000
83 -5.1190 1.00000
84 -5.1166 1.00000
85 -5.1121 1.00000
86 -5.1078 1.00000
87 -5.1035 1.00000
88 -5.0868 1.00000
89 -5.0755 1.00000
90 -5.0719 1.00000
91 -5.0701 1.00000
92 -5.0685 1.00000
93 -5.0629 1.00000
94 -5.0582 1.00000
95 -4.7626 1.00000
96 -4.6770 1.00000
97 -4.6658 1.00000
98 -4.6648 1.00000
99 -4.6551 1.00000
100 -4.6496 1.00000
101 -4.6297 1.00000
102 -4.6120 1.00000
103 -4.6115 1.00000
104 -4.6090 1.00000
105 -4.6053 1.00000
106 -4.6017 1.00000
107 -4.5997 1.00000
108 -4.5978 1.00000
109 -4.5938 1.00000
110 -4.5932 1.00000
111 -4.5886 1.00000
112 -4.5803 1.00000
113 -4.5262 1.00000
114 -4.4698 1.00000
115 -4.4673 1.00000
116 -4.4661 1.00000
117 -4.4631 1.00000
118 -4.4588 1.00000
119 -4.3716 1.00000
120 -4.1948 1.00000
121 -4.1913 1.00000
122 -4.1870 1.00000
123 -4.1791 1.00000
124 -4.1760 1.00000
125 -4.1719 1.00000
126 -4.1694 1.00000
127 -4.1664 1.00000
128 -4.1546 1.00000
129 -4.1048 1.00000
130 -4.0982 1.00000
131 -4.0827 1.00000
132 -4.0516 1.00000
133 -4.0315 1.00000
134 -4.0224 1.00000
135 -4.0196 1.00000
136 -4.0138 1.00000
137 -4.0131 1.00000
138 -4.0003 1.00000
139 -3.9202 1.00000
140 -3.8891 1.00000
141 -3.8826 1.00000
142 -3.8806 1.00000
143 -3.8756 1.00000
144 -3.8698 1.00000
145 -3.8535 1.00000
146 -3.8521 1.00000
147 -3.8489 1.00000
148 -3.8441 1.00000
149 -3.7492 1.00000
150 -3.7386 1.00000
151 -3.7380 1.00000
152 -3.6520 1.00000
153 -3.6495 1.00000
154 -3.6460 1.00000
155 -3.6438 1.00000
156 -3.6345 1.00000
157 -3.6146 1.00000
158 -3.5464 1.00000
159 -3.5352 1.00000
160 -3.5323 1.00000
161 -3.4081 1.00000
162 -3.3991 1.00000
163 -3.3934 1.00000
164 -3.3901 1.00000
165 -3.3844 1.00000
166 -3.3815 1.00000
167 -3.3131 1.00000
168 -3.2947 1.00000
169 -3.2937 1.00000
170 -3.2915 1.00000
171 -3.2801 1.00000
172 -3.2772 1.00000
173 -3.2706 1.00000
174 -3.2676 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.82254
E6 (eV) : -20.0090
E8 (eV) : -17.8136
% 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 392226.47992392034.83611************ -249.86204 -167.99522 128.63841
Hartree402538.26880402355.73793************ -207.30111 -139.82068 93.21466
E(xc) -2991.57250 -2991.45643 -3009.79147 -0.15005 -0.18519 0.10920
Local ************************813526.75887 454.77045 311.11309 -216.17109
n-local 304.89654 301.11016 243.73488 0.51285 1.72146 2.21823
augment 3337.83676 3338.86761 3448.61217 -0.21597 -1.09028 -0.78915
Kinetic 9878.23605 9864.02436 10143.64618 2.39295 -2.52028 -6.29308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79490 -39.74121 -26.91444 0.02744 0.01916 -0.01115
-------------------------------------------------------------------------------------
Total -67.19494 -67.16464 -2.86282 0.17453 1.24206 0.91603
in kB -34.81081 -34.79511 -1.48311 0.09042 0.64346 0.47456
external pressure = -23.70 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)
-----------------------------------------------------------------------------------
10.96077 6.34662 0.04884 -0.000235 0.002338 -0.017969
9.57639 8.74924 0.04758 0.000106 0.002094 -0.016387
8.19089 6.34806 0.06016 -0.000712 0.005640 -0.000058
6.80428 8.74790 0.06082 0.002914 0.001500 -0.000704
12.34569 3.94616 0.04690 -0.001786 0.002977 -0.027333
10.96203 1.54781 0.04904 0.000679 -0.000789 -0.017533
9.57726 3.94710 0.05192 0.001293 0.002907 -0.012769
2.64590 1.54756 0.04218 0.000560 -0.000670 -0.025349
15.12061 8.74841 0.06166 0.000249 0.002341 -0.001328
13.73245 6.34864 0.05359 0.002361 0.003642 -0.015810
12.34636 8.74836 0.05389 0.000635 0.002344 -0.015431
5.41950 6.34788 0.05882 0.002821 0.007092 0.005435
8.19107 1.54726 0.05104 0.002476 0.000482 -0.015269
6.80605 3.94746 0.06032 0.003752 0.002988 -0.012021
5.41824 1.54606 0.05388 0.001083 0.001044 -0.019091
4.03269 3.94586 0.05288 0.000191 0.003905 -0.026333
12.34658 7.14474 2.34405 -0.001454 -0.001553 0.001266
10.95863 4.74271 2.34633 -0.000806 -0.005353 0.000706
9.57354 7.14848 2.34571 0.003311 0.001491 0.008098
13.73355 4.74487 2.33791 -0.001677 -0.003922 -0.004514
10.96030 9.54417 2.34811 -0.000470 0.000484 0.002917
4.03250 2.34311 2.34194 -0.002933 -0.001704 -0.009298
8.19094 9.54500 2.34136 0.003064 -0.000350 0.005672
12.34475 2.33940 2.33959 -0.003906 -0.006474 -0.006836
8.18527 4.74848 2.35676 -0.004185 -0.003199 0.012907
6.79868 7.14180 2.36752 -0.002249 -0.007509 0.023245
5.41783 4.74600 2.35472 -0.005370 -0.007338 0.009418
15.12276 7.14238 2.35918 -0.004194 -0.008513 0.020045
9.57601 2.34191 2.34595 -0.002585 -0.006278 0.006687
13.73142 9.54318 2.34790 -0.002819 -0.005268 0.010676
6.80299 2.34333 2.34783 -0.001753 -0.002265 0.003892
16.50544 9.53372 2.35885 -0.001493 -0.006491 0.012806
5.42148 3.13385 4.60324 -0.011885 -0.015739 -0.003767
4.02632 5.53358 4.60562 -0.004863 -0.013435 -0.001554
2.63204 3.13349 4.58601 -0.009878 -0.010788 -0.008868
12.33840 5.53193 4.59294 -0.005496 -0.007725 0.000428
6.80760 0.74064 4.60424 -0.001100 -0.005374 0.004772
10.95862 7.93508 4.60225 -0.003740 -0.003048 0.004404
4.02784 0.73782 4.60030 -0.003792 -0.003973 -0.001327
13.72974 7.94266 4.60404 -0.003533 -0.010041 0.011066
9.57075 5.53373 4.60886 -0.000724 -0.007485 0.006797
8.19547 3.14038 4.60638 0.000887 -0.011707 0.011221
6.79560 5.53788 4.63410 -0.013053 -0.009561 0.009417
10.95434 3.13573 4.61041 -0.007105 -0.010710 0.007625
8.18904 7.93920 4.60875 -0.004107 -0.003705 0.012594
1.25316 0.73330 4.60060 -0.004589 -0.008436 0.010088
5.41611 7.91759 4.65162 -0.003963 -0.013985 0.015681
9.57788 0.73732 4.60184 -0.004937 -0.007975 0.017406
6.81244 3.89852 6.90776 -0.013891 -0.017210 -0.017289
5.41497 1.51728 6.90432 -0.012314 -0.010156 -0.015431
4.00587 3.88944 6.86336 -0.000178 -0.007715 -0.028801
8.18744 1.52628 6.91580 -0.000506 -0.011901 -0.002733
5.40168 6.30228 6.94046 -0.001379 -0.007428 0.051971
15.10403 8.74504 6.90490 -0.006743 -0.016538 0.004321
13.69666 6.33106 6.87416 -0.002188 -0.014639 -0.018016
12.33758 8.73406 6.90272 -0.004906 -0.015572 -0.005097
2.63765 1.52067 6.90166 -0.011746 -0.009379 -0.016572
12.33383 3.92489 6.90540 -0.008727 -0.009793 -0.019741
10.95646 1.52997 6.90927 -0.005401 -0.011121 0.004447
9.57279 3.92511 6.93855 -0.008768 -0.007466 -0.008392
9.56983 8.72626 6.90326 -0.004342 -0.007787 -0.001434
8.19973 6.32569 6.91692 -0.003480 -0.013106 -0.004786
6.80907 8.73702 6.91136 -0.010033 -0.010698 0.012984
10.95113 6.32737 6.90717 -0.005162 -0.005975 -0.006099
8.77954 3.21051 9.23532 0.051336 -0.126905 0.047971
8.33607 5.63994 9.05391 -0.004912 0.057849 -0.040141
5.61378 5.14340 9.44466 0.025315 0.129528 0.055812
5.40753 6.71623 9.53268 0.057101 0.145292 0.169091
8.34656 5.72082 10.06634 0.090438 0.082726 0.161119
5.06664 5.92123 9.08657 -0.000212 0.145164 0.027493
8.83619 3.26036 10.23968 -0.111792 0.026688 -0.240435
6.47872 4.10997 10.30424 -0.202132 -0.231598 -0.224806
7.83700 4.38703 10.81881 0.289633 0.115836 0.138840
-----------------------------------------------------------------------------------
total drift: 0.000141 -0.000426 -0.002314
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7480281980 eV
energy without entropy= -455.7476804937 energy(sigma->0) = -455.74791230
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.203 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.374 0.213 7.205 7.792
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.793
8 0.374 0.213 7.204 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.203 7.792
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.196 7.834
19 0.365 0.272 7.198 7.836
20 0.365 0.273 7.200 7.838
21 0.366 0.274 7.197 7.836
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.199 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.200 7.837
26 0.365 0.272 7.197 7.834
27 0.365 0.273 7.198 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.273 7.195 7.833
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.365 0.272 7.201 7.837
33 0.365 0.273 7.198 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.274 7.198 7.838
36 0.366 0.274 7.197 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.271 7.200 7.837
42 0.365 0.272 7.198 7.836
43 0.366 0.273 7.197 7.836
44 0.365 0.272 7.200 7.838
45 0.365 0.271 7.202 7.838
46 0.365 0.272 7.198 7.836
47 0.366 0.274 7.192 7.832
48 0.366 0.273 7.198 7.836
49 0.373 0.215 7.216 7.804
50 0.376 0.215 7.202 7.793
51 0.375 0.214 7.215 7.804
52 0.377 0.218 7.202 7.797
53 0.357 0.244 7.164 7.765
54 0.374 0.212 7.210 7.797
55 0.374 0.212 7.212 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.376 0.214 7.203 7.793
59 0.376 0.215 7.201 7.792
60 0.378 0.220 7.208 7.806
61 0.376 0.216 7.200 7.792
62 0.381 0.221 7.217 7.819
63 0.374 0.212 7.209 7.795
64 0.376 0.216 7.201 7.793
65 1.120 0.617 0.326 2.063
66 1.119 0.637 0.320 2.077
67 1.114 0.715 0.332 2.161
68 1.176 0.626 0.353 2.155
69 0.151 0.634 0.000 0.784
70 0.147 0.640 0.000 0.787
71 0.151 0.633 0.000 0.784
72 0.152 0.631 0.000 0.783
73 0.517 0.674 0.102 1.293
--------------------------------------------------
tot 29.33 21.43 462.27 513.04
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): 5146.165
User time (sec): 4174.157
System time (sec): 972.008
Elapsed time (sec): 5156.253
Maximum memory used (kb): 205720.
Average memory used (kb): N/A
Minor page faults: 561942
Major page faults: 8
Voluntary context switches: 2878