./iterations/neb0_image05_iter27_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 2024.09.19 13:20:36
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- 3 2.77 7 2.77 10 2.77 5 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 4 2.77 8 2.77 3 2.77 1 2.77 23 2.80 19 2.80
21 2.80
3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 2 2.77 7 2.77 4 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 8 2.77 9 2.77 2 2.77 12 2.77 3 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 24 2.80 20 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 2.80 29 2.80
32 2.82
7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80
25 2.81
8 0.158 0.161 0.002- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80
22 2.81
9 0.908 0.911 0.002- 13 2.77 4 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.81
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 20 2.80 17 2.80
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 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 26 2.81
27 2.81
13 0.658 0.161 0.002- 6 2.77 9 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 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 14 2.77 13 2.77 22 2.80 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.081- 38 2.76 40 2.76 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77
28 2.78 10 2.80 11 2.80 1 2.80
18 0.742 0.494 0.081- 36 2.75 41 2.77 29 2.77 24 2.77 17 2.77 44 2.77 20 2.78 19 2.78
25 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.76 34 2.76 35 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.78
18 2.78 16 2.79 10 2.80 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 22 2.77 30 2.77 31 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 31 2.77 39 2.77 33 2.77 21 2.77 27 2.77 20 2.77 23 2.77
24 2.77 15 2.80 16 2.80 8 2.81
23 0.242 0.994 0.081- 39 2.76 46 2.77 19 2.77 24 2.77 21 2.77 22 2.77 32 2.77 45 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 46 2.77 23 2.77 29 2.77 18 2.77 22 2.77 44 2.77 20 2.78
32 2.78 6 2.80 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 42 2.76 26 2.76 27 2.77 31 2.77 19 2.77 18 2.78 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 28 2.76 32 2.76 27 2.76 25 2.76 19 2.78 43 2.78 47 2.78
23 2.78 12 2.81 3 2.81 4 2.81
27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.76 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 16 2.81 12 2.81
28 0.992 0.744 0.081- 40 2.76 26 2.76 34 2.76 32 2.76 27 2.76 20 2.77 30 2.78 17 2.78
47 2.78 12 2.80 9 2.81 10 2.81
29 0.741 0.244 0.081- 48 2.76 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 7 2.80 6 2.80
30 0.741 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.78 9 2.80 11 2.80 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.77 14 2.80 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.80 6 2.82
33 0.326 0.327 0.159- 31 2.76 27 2.77 51 2.77 22 2.77 37 2.77 43 2.77 42 2.77 34 2.77
39 2.77 35 2.78 49 2.79 50 2.80
34 0.075 0.577 0.159- 47 2.76 27 2.76 28 2.76 20 2.76 43 2.77 35 2.77 36 2.77 33 2.77
40 2.78 55 2.79 51 2.79 53 2.81
35 0.075 0.327 0.158- 24 2.75 22 2.76 51 2.76 20 2.76 36 2.77 44 2.77 46 2.77 39 2.77
34 2.77 33 2.78 58 2.81 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 44 2.77 35 2.77 41 2.77 55 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.575 0.077 0.159- 30 2.76 21 2.76 31 2.77 33 2.77 40 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.79 52 2.80 56 2.80
38 0.575 0.826 0.159- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.79 61 2.80 64 2.80
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 46 2.77 33 2.77 38 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.825 0.827 0.159- 28 2.76 17 2.76 30 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.79 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 18 2.77 44 2.77 36 2.77 38 2.77 45 2.78 43 2.78
19 2.78 64 2.79 62 2.80 60 2.82
42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.76 29 2.77 31 2.77 33 2.77 48 2.77 37 2.77
43 2.78 49 2.79 52 2.81 60 2.81
43 0.324 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 26 2.78 27 2.78 41 2.78 42 2.78
25 2.78 62 2.79 49 2.80 53 2.80
44 0.825 0.327 0.159- 42 2.76 29 2.77 48 2.77 41 2.77 36 2.77 35 2.77 46 2.77 18 2.77
24 2.77 58 2.79 59 2.80 60 2.81
45 0.325 0.827 0.159- 26 2.76 19 2.76 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 23 2.77
41 2.78 61 2.79 63 2.79 62 2.82
46 0.075 0.077 0.158- 32 2.75 48 2.76 23 2.77 24 2.77 35 2.77 44 2.77 45 2.77 39 2.77
47 2.79 57 2.80 59 2.80 63 2.80
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.77 54 2.78 26 2.78 28 2.78
46 2.79 48 2.79 32 2.80 53 2.80
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 46 2.76 44 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.79 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.74 60 2.76 50 2.76 42 2.79 53 2.79 62 2.79 33 2.79 43 2.80
51 2.80
50 0.409 0.158 0.238- 51 2.76 56 2.76 49 2.76 61 2.77 52 2.77 57 2.77 37 2.79 39 2.80
33 2.80
51 0.159 0.406 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.78 34 2.79 49 2.80
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 60 2.77 50 2.77 56 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.158 0.657 0.239- 68 2.58 67 2.75 51 2.78 55 2.79 49 2.79 62 2.80 43 2.80 54 2.80
47 2.80 34 2.81 63 2.81
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 40 2.79 63 2.79 55 2.79 48 2.79
53 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 53 2.79 34 2.79 54 2.79
51 2.81
56 0.658 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80
37 2.80
57 0.159 0.159 0.237- 51 2.74 63 2.76 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.81
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.239- 65 2.52 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 44 2.81
42 2.81 41 2.82
61 0.409 0.909 0.237- 63 2.76 62 2.77 56 2.77 50 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 2.27 64 2.75 60 2.77 61 2.77 63 2.78 49 2.79 43 2.79 41 2.80
53 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.76 61 2.76 59 2.77 47 2.77 62 2.78 54 2.79 45 2.79 46 2.80
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 2.79 36 2.80
38 2.80
65 0.625 0.336 0.318- 71 1.02 66 2.43 60 2.52
66 0.460 0.584 0.312- 69 1.00 62 2.27 65 2.43
67 0.240 0.534 0.324- 70 1.01 68 1.59 53 2.75
68 0.139 0.698 0.327- 70 0.97 67 1.59 53 2.58
69 0.456 0.598 0.346- 66 1.00
70 0.149 0.614 0.313- 68 0.97 67 1.01
71 0.624 0.340 0.353- 65 1.02
72 0.373 0.425 0.355-
73 0.477 0.459 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)
0.658091520 0.660924120 0.001750730
0.408104810 0.911108920 0.001734600
0.408216350 0.660999970 0.001991620
0.158120370 0.911061050 0.001996610
0.908023830 0.410897810 0.001746420
0.908045080 0.161153440 0.001724640
0.658286190 0.410949840 0.001800470
0.157994230 0.161070230 0.001618370
0.908104890 0.911078540 0.002011960
0.907969730 0.661024930 0.001894190
0.657990980 0.911011380 0.001887500
0.158174340 0.660992620 0.001897530
0.658189020 0.161039600 0.001786240
0.408239790 0.410967580 0.002024030
0.408098070 0.160941450 0.001906160
0.158148390 0.410832520 0.001905960
0.741500360 0.744133430 0.080897220
0.741507870 0.493997220 0.080919770
0.491171280 0.744482980 0.080883740
0.991743700 0.494201610 0.080789570
0.491467680 0.994088850 0.080988040
0.241706450 0.244172720 0.080910540
0.241588230 0.994187130 0.080744070
0.991684350 0.243911840 0.080795240
0.490793860 0.494504560 0.081211940
0.241262050 0.743683540 0.081410680
0.241393290 0.494303800 0.081260250
0.992067230 0.743763950 0.081240340
0.741472550 0.244114620 0.080922990
0.741495380 0.993897800 0.080933410
0.491211460 0.244201880 0.081010000
0.992077460 0.993089130 0.081218880
0.325519540 0.326781220 0.158714460
0.074918690 0.576618830 0.158640100
0.074561630 0.326678200 0.158188670
0.824930410 0.576262220 0.158282680
0.575275030 0.077136620 0.158541150
0.575086510 0.826439580 0.158508050
0.324852690 0.076858590 0.158442150
0.824792510 0.827171010 0.158533380
0.575162310 0.576265090 0.158658250
0.575295120 0.327191880 0.158651320
0.324297520 0.577218030 0.159521350
0.824742950 0.326775220 0.158752420
0.325104850 0.826864860 0.158620970
0.074692700 0.076757940 0.158382590
0.076239800 0.824639670 0.159958010
0.825160140 0.077040130 0.158403520
0.411081320 0.406742010 0.237703520
0.409165670 0.158493310 0.237530820
0.158874640 0.405658050 0.236441590
0.658669380 0.159156920 0.237906730
0.158455620 0.656622840 0.238935190
0.906921050 0.910949020 0.237385380
0.905831700 0.659595080 0.236667030
0.657963580 0.909673870 0.237484420
0.158746540 0.158808240 0.237485320
0.908236990 0.408851410 0.237567110
0.908553660 0.159388510 0.237624440
0.658991250 0.408826800 0.238574480
0.408728860 0.908963310 0.237484790
0.410143850 0.658792950 0.238085610
0.159075050 0.910106160 0.237606320
0.658498070 0.658976930 0.237606480
0.625198920 0.335836340 0.317622570
0.459561820 0.584234960 0.312078610
0.239716790 0.534491360 0.324394620
0.139493580 0.698071220 0.326626320
0.456179270 0.598352040 0.346178820
0.149182690 0.614190410 0.312581630
0.623685340 0.340116420 0.352690320
0.373200390 0.424748290 0.354564490
0.477434970 0.459184800 0.372341970
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)
0.65809152 0.66092412 0.00175073
0.40810481 0.91110892 0.00173460
0.40821635 0.66099997 0.00199162
0.15812037 0.91106105 0.00199661
0.90802383 0.41089781 0.00174642
0.90804508 0.16115344 0.00172464
0.65828619 0.41094984 0.00180047
0.15799423 0.16107023 0.00161837
0.90810489 0.91107854 0.00201196
0.90796973 0.66102493 0.00189419
0.65799098 0.91101138 0.00188750
0.15817434 0.66099262 0.00189753
0.65818902 0.16103960 0.00178624
0.40823979 0.41096758 0.00202403
0.40809807 0.16094145 0.00190616
0.15814839 0.41083252 0.00190596
0.74150036 0.74413343 0.08089722
0.74150787 0.49399722 0.08091977
0.49117128 0.74448298 0.08088374
0.99174370 0.49420161 0.08078957
0.49146768 0.99408885 0.08098804
0.24170645 0.24417272 0.08091054
0.24158823 0.99418713 0.08074407
0.99168435 0.24391184 0.08079524
0.49079386 0.49450456 0.08121194
0.24126205 0.74368354 0.08141068
0.24139329 0.49430380 0.08126025
0.99206723 0.74376395 0.08124034
0.74147255 0.24411462 0.08092299
0.74149538 0.99389780 0.08093341
0.49121146 0.24420188 0.08101000
0.99207746 0.99308913 0.08121888
0.32551954 0.32678122 0.15871446
0.07491869 0.57661883 0.15864010
0.07456163 0.32667820 0.15818867
0.82493041 0.57626222 0.15828268
0.57527503 0.07713662 0.15854115
0.57508651 0.82643958 0.15850805
0.32485269 0.07685859 0.15844215
0.82479251 0.82717101 0.15853338
0.57516231 0.57626509 0.15865825
0.57529512 0.32719188 0.15865132
0.32429752 0.57721803 0.15952135
0.82474295 0.32677522 0.15875242
0.32510485 0.82686486 0.15862097
0.07469270 0.07675794 0.15838259
0.07623980 0.82463967 0.15995801
0.82516014 0.07704013 0.15840352
0.41108132 0.40674201 0.23770352
0.40916567 0.15849331 0.23753082
0.15887464 0.40565805 0.23644159
0.65866938 0.15915692 0.23790673
0.15845562 0.65662284 0.23893519
0.90692105 0.91094902 0.23738538
0.90583170 0.65959508 0.23666703
0.65796358 0.90967387 0.23748442
0.15874654 0.15880824 0.23748532
0.90823699 0.40885141 0.23756711
0.90855366 0.15938851 0.23762444
0.65899125 0.40882680 0.23857448
0.40872886 0.90896331 0.23748479
0.41014385 0.65879295 0.23808561
0.15907505 0.91010616 0.23760632
0.65849807 0.65897693 0.23760648
0.62519892 0.33583634 0.31762257
0.45956182 0.58423496 0.31207861
0.23971679 0.53449136 0.32439462
0.13949358 0.69807122 0.32662632
0.45617927 0.59835204 0.34617882
0.14918269 0.61419041 0.31258163
0.62368534 0.34011642 0.35269032
0.37320039 0.42474829 0.35456449
0.47743497 0.45918480 0.37234197
position of ions in cartesian coordinates (Angst):
10.95999270 6.34588670 0.05086293
9.57530204 8.74804505 0.05039432
8.19007256 6.34661497 0.05786137
6.80348460 8.74758542 0.05800634
12.34495881 3.94525009 0.05073772
10.96074932 1.54732055 0.05010495
9.57643141 3.94574966 0.05230800
2.64455052 1.54652160 0.04701755
15.11858370 8.74775336 0.05845229
13.73092585 6.34685463 0.05503079
12.34522390 8.74710852 0.05483643
5.41784146 6.34654440 0.05512783
8.18998952 1.54622751 0.05189458
6.80429073 3.94591999 0.05880296
5.41671248 1.54528512 0.05537855
4.03080410 3.94462321 0.05537274
12.34600457 7.14482388 2.35025947
10.95947060 4.74313207 2.35091460
9.57256921 7.14818010 2.34986784
13.73494284 4.74509452 2.34713198
10.95953269 9.54477983 2.35289801
4.03333377 2.34443315 2.35064645
8.18968943 9.54572347 2.34581009
12.34681635 2.34192830 2.34729670
8.18264227 4.74800331 2.35940284
6.79741933 7.14050424 2.36517672
5.41645059 4.74607571 2.36080637
15.12196579 7.14127630 2.36022793
9.57386765 2.34387530 2.35100815
13.73050531 9.54294546 2.35131087
6.79973211 2.34471313 2.35353600
16.50420054 9.53518098 2.35960447
5.42049696 3.13760163 4.61103808
4.02707276 5.53642643 4.60887775
2.63758103 3.13661248 4.59576262
12.34039962 5.53300242 4.59849383
6.80561868 0.74063003 4.60600301
10.95725104 7.93508934 4.60504138
4.02767040 0.73796051 4.60312682
13.72977073 7.94211219 4.60577727
9.57126200 5.53302998 4.60940505
8.19200990 3.14154460 4.60920371
6.79523214 5.54217967 4.63448019
10.95530291 3.13754402 4.61214091
8.18808730 7.93917268 4.60832197
1.25361407 0.73699412 4.60139646
5.41661056 7.91780744 4.64716621
9.57553461 0.73970358 4.60200453
6.81237025 3.90534803 6.90586090
5.41497772 1.52177921 6.90084355
4.01017155 3.89494035 6.86919879
8.18487868 1.52815089 6.91176464
5.39673634 6.30458780 6.94164388
15.10474060 8.74650976 6.89661816
13.69929543 6.33312587 6.87574836
12.33750570 8.73426637 6.89949552
2.64035207 1.52480303 6.89952166
12.33597798 3.92560151 6.90189786
10.95660410 1.53037451 6.90356343
9.57247937 3.92536522 6.93116439
9.57032674 8.72744390 6.89950626
8.19920805 6.32542419 6.91696154
6.80877566 8.73841701 6.90303700
10.95370593 6.32719068 6.90304165
8.79320838 3.22454469 9.22770217
8.33379168 5.60955297 9.06663675
5.62064108 5.13193801 9.42444656
5.41627309 6.70255591 9.48928283
8.37454700 5.74509862 10.05733014
5.05870631 5.89717130 9.08125070
8.80015388 3.26564003 10.24650493
6.49220512 4.07823598 10.30095409
7.83874034 4.40887936 10.81743279
--------------------------------------------------------------------------------------------------------
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 4534 (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) : 0.4234822E+04 (-0.2539572E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.692579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750252
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407504.92455053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57385382
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00310008
eigenvalues EBANDS = 2476.49170475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.82205524 eV
energy without entropy = 4234.82515532 energy(sigma->0) = 4234.82308860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4339279E+04 (-0.3936577E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.692579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750252
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407504.92455053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57385382
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00437527
eigenvalues EBANDS = -1862.78618110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.45710580 eV
energy without entropy = -104.45273052 energy(sigma->0) = -104.45564737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3221984E+03 (-0.3017592E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.692579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750252
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407504.92455053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57385382
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00976345
eigenvalues EBANDS = -2184.99871862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.65550459 eV
energy without entropy = -426.66526804 energy(sigma->0) = -426.65875907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.8535174E+01 (-0.8429686E+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 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.692579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750252
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407504.92455053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57385382
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01368659
eigenvalues EBANDS = -2193.53781538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19067821 eV
energy without entropy = -435.20436480 energy(sigma->0) = -435.19524041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.2886745E+00 (-0.2876375E+00)
number of electron 674.0000010 magnetization 69.7899078
augmentation part 188.6891720 magnetization 54.5861468
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.692579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99740E+01 rms(broyden)= 0.99737E+01
rms(prec ) = 0.10040E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750252
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407504.92455053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57385382
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01397207
eigenvalues EBANDS = -2193.82677534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.47935268 eV
energy without entropy = -435.49332476 energy(sigma->0) = -435.48401004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.5627314E+02 (-0.1138783E+02)
number of electron 674.0000011 magnetization 66.4045074
augmentation part 198.5106300 magnetization 48.1277504
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.005463 electrons x Angstroem
Tr[quadrupol] -14242.606355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.043167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67673E+01 rms(broyden)= 0.67671E+01
rms(prec ) = 0.69468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
1.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60921545
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406776.20406697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.78470910
PAW double counting = 52106.76481340 -50398.06693366
entropy T*S EENTRO = -0.00010567
eigenvalues EBANDS = -2783.26856636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.20621367 eV
energy without entropy = -379.20610799 energy(sigma->0) = -379.20617844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9864
total energy-change (2. order) :-0.1138388E+03 (-0.1539513E+02)
number of electron 674.0000011 magnetization 63.2745864
augmentation part 194.6489793 magnetization 52.3534701
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.491296 electrons x Angstroem
Tr[quadrupol] -14268.655759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007061 eV
added-field ion interaction 11.211065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88859E+01 rms(broyden)= 0.88857E+01
rms(prec ) = 0.98820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8950
1.4293 0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.85638721
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407615.47700586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.32426704
PAW double counting = 57357.73970236 -55695.67863248
entropy T*S EENTRO = -0.00691711
eigenvalues EBANDS = -2008.97750554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.04498331 eV
energy without entropy = -493.03806621 energy(sigma->0) = -493.04267761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9824
total energy-change (2. order) : 0.1088330E+03 (-0.5786007E+01)
number of electron 674.0000011 magnetization 61.4090387
augmentation part 201.4743390 magnetization 46.0247378
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.783667 electrons x Angstroem
Tr[quadrupol] -14252.505940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017967 eV
added-field ion interaction -6.191957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32354E+01 rms(broyden)= 0.32352E+01
rms(prec ) = 0.39829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9506
1.9026 0.6331 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.44245963
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406978.66378246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.32232974
PAW double counting = 60591.80441262 -58964.70839721
entropy T*S EENTRO = 0.00747030
eigenvalues EBANDS = -2489.59123959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.21202591 eV
energy without entropy = -384.21949621 energy(sigma->0) = -384.21451601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10436
total energy-change (2. order) :-0.1598675E+03 (-0.5086893E+01)
number of electron 674.0000010 magnetization 59.2446082
augmentation part 196.4850186 magnetization 47.0480014
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 3.359516 electrons x Angstroem
Tr[quadrupol] -14257.184794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.330184 eV
added-field ion interaction 26.544395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95165E+01 rms(broyden)= 0.95162E+01
rms(prec ) = 0.13195E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
2.1900 0.7417 0.3140 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.86659414
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407050.18357823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.42607956
PAW double counting = 61391.78535004 -59768.45388379
entropy T*S EENTRO = 0.00630869
eigenvalues EBANDS = -2606.70106964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -544.07947816 eV
energy without entropy = -544.08578684 energy(sigma->0) = -544.08158105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10360
total energy-change (2. order) : 0.1631438E+03 (-0.3047111E+01)
number of electron 674.0000011 magnetization 58.2227152
augmentation part 201.3063952 magnetization 42.4941740
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.653813 electrons x Angstroem
Tr[quadrupol] -14256.288362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012506 eV
added-field ion interaction -9.067416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32368E+01 rms(broyden)= 0.32364E+01
rms(prec ) = 0.35213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7485
2.1698 0.7268 0.4708 0.2559 0.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.57246147
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407092.56974928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.83067737
PAW double counting = 62363.14477625 -60749.07455405
entropy T*S EENTRO = -0.00154095
eigenvalues EBANDS = -2360.01247821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93568633 eV
energy without entropy = -380.93414538 energy(sigma->0) = -380.93517268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10002
total energy-change (2. order) : 0.7283760E+01 (-0.7816980E+00)
number of electron 674.0000011 magnetization 57.2771047
augmentation part 201.2414119 magnetization 40.1999750
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.199638 electrons x Angstroem
Tr[quadrupol] -14255.775376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001166 eV
added-field ion interaction -3.364332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15087E+01 rms(broyden)= 0.15086E+01
rms(prec ) = 0.17075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
2.0187 0.7442 0.7442 0.3641 0.2624 0.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28688542
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407077.44120559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.49004996
PAW double counting = 62351.84027566 -60735.74745234
entropy T*S EENTRO = 0.00224300
eigenvalues EBANDS = -2374.25744356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.65192638 eV
energy without entropy = -373.65416938 energy(sigma->0) = -373.65267405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) :-0.6594901E+01 (-0.3614316E+00)
number of electron 674.0000011 magnetization 56.2443837
augmentation part 200.9987850 magnetization 40.5388278
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.229739 electrons x Angstroem
Tr[quadrupol] -14254.557051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001544 eV
added-field ion interaction -1.815224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15285E+01 rms(broyden)= 0.15285E+01
rms(prec ) = 0.16244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6845
1.9777 0.8295 0.8295 0.5035 0.2670 0.2670 0.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83561463
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407064.75289099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.49292031
PAW double counting = 61986.80075457 -60365.24406633
entropy T*S EENTRO = -0.00630438
eigenvalues EBANDS = -2396.54757593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.24682707 eV
energy without entropy = -380.24052269 energy(sigma->0) = -380.24472561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) :-0.1599906E+01 (-0.1225438E+00)
number of electron 674.0000011 magnetization 53.8162710
augmentation part 200.7799881 magnetization 37.6761007
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.282649 electrons x Angstroem
Tr[quadrupol] -14254.395169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002337 eV
added-field ion interaction -13.196414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11849E+01 rms(broyden)= 0.11849E+01
rms(prec ) = 0.12508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6846
2.0418 0.8871 0.7966 0.7966 0.3120 0.3120 0.1173 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.45363206
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407081.32209150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.93577711
PAW double counting = 61964.61987339 -60342.14684861
entropy T*S EENTRO = -0.00350592
eigenvalues EBANDS = -2369.55829050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.84673291 eV
energy without entropy = -381.84322698 energy(sigma->0) = -381.84556426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10102
total energy-change (2. order) :-0.1514130E+01 (-0.4800959E-01)
number of electron 674.0000011 magnetization 50.4335129
augmentation part 200.6024028 magnetization 34.3721150
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.204731 electrons x Angstroem
Tr[quadrupol] -14256.103981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001226 eV
added-field ion interaction -4.060987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85404E+00 rms(broyden)= 0.85403E+00
rms(prec ) = 0.87479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7291
2.1194 1.0688 1.0688 0.6809 0.6809 0.1173 0.3380 0.2785 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.59017002
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407127.96108747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48833204
PAW double counting = 62126.65289625 -60505.38104455
entropy T*S EENTRO = -0.01307693
eigenvalues EBANDS = -2330.91177331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36086289 eV
energy without entropy = -383.34778596 energy(sigma->0) = -383.35650391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11087
total energy-change (2. order) :-0.4850657E+01 (-0.1068451E+00)
number of electron 674.0000011 magnetization 47.2494727
augmentation part 200.4229442 magnetization 31.7028517
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.237432 electrons x Angstroem
Tr[quadrupol] -14257.105849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001649 eV
added-field ion interaction -12.502115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81364E+00 rms(broyden)= 0.81362E+00
rms(prec ) = 0.85590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
2.0972 1.3992 1.1988 0.6791 0.6791 0.1173 0.3598 0.2938 0.2938 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.14861930
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407177.06466551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.34887972
PAW double counting = 62142.47822718 -60521.36240106
entropy T*S EENTRO = -0.00490032
eigenvalues EBANDS = -2274.93000059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.21152022 eV
energy without entropy = -388.20661990 energy(sigma->0) = -388.20988678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11361
total energy-change (2. order) :-0.3861668E+01 (-0.1222868E+00)
number of electron 674.0000011 magnetization 43.0259171
augmentation part 200.2331636 magnetization 28.2999183
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.166033 electrons x Angstroem
Tr[quadrupol] -14258.554234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000806 eV
added-field ion interaction -2.798017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68828E+00 rms(broyden)= 0.68826E+00
rms(prec ) = 0.71663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7970
2.2206 2.2206 1.0514 0.7038 0.7038 0.6617 0.1173 0.3291 0.2075 0.2755
0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85355961
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407211.38940293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.25433462
PAW double counting = 62045.99368498 -60424.19699755
entropy T*S EENTRO = -0.00914970
eigenvalues EBANDS = -2252.75393793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.07318783 eV
energy without entropy = -392.06403813 energy(sigma->0) = -392.07013793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12057
total energy-change (2. order) :-0.6180610E+01 (-0.2167184E+00)
number of electron 674.0000011 magnetization 37.9570103
augmentation part 200.1187682 magnetization 24.6741404
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.136560 electrons x Angstroem
Tr[quadrupol] -14259.161081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction -6.375745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72196E+00 rms(broyden)= 0.72194E+00
rms(prec ) = 0.76320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8548
2.7083 2.7083 0.9140 0.9140 0.7441 0.7441 0.1173 0.3371 0.3371 0.2901
0.2086 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.27609234
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407231.43300303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.38844961
PAW double counting = 61843.64595207 -60220.45102434
entropy T*S EENTRO = -0.01013326
eigenvalues EBANDS = -2232.84485248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.25379802 eV
energy without entropy = -398.24366476 energy(sigma->0) = -398.25042027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12369
total energy-change (2. order) :-0.5304755E+01 (-0.2684115E+00)
number of electron 674.0000011 magnetization 34.4550658
augmentation part 200.0847722 magnetization 22.9676732
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.095574 electrons x Angstroem
Tr[quadrupol] -14259.744515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction -5.317672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69397E+00 rms(broyden)= 0.69396E+00
rms(prec ) = 0.74333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8843
3.6305 2.4800 1.0409 1.0409 0.6979 0.6979 0.4595 0.1173 0.3516 0.2883
0.2693 0.2041 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.33444354
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407238.32712899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.11151816
PAW double counting = 61648.77402502 -60024.30072253
entropy T*S EENTRO = -0.01276684
eigenvalues EBANDS = -2230.31264230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.55855288 eV
energy without entropy = -403.54578604 energy(sigma->0) = -403.55429727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.3134536E+01 (-0.1209311E+00)
number of electron 674.0000011 magnetization 30.8907827
augmentation part 200.0788969 magnetization 20.7470665
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.083514 electrons x Angstroem
Tr[quadrupol] -14259.992448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction -4.895844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60947E+00 rms(broyden)= 0.60946E+00
rms(prec ) = 0.64487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
4.3616 2.3309 1.1431 1.1431 0.6790 0.6790 0.5655 0.4404 0.1173 0.3229
0.2742 0.2742 0.2058 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.75633555
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407235.06911142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.87002930
PAW double counting = 61601.25351663 -59976.60533550
entropy T*S EENTRO = -0.01298818
eigenvalues EBANDS = -2235.06025681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.69308936 eV
energy without entropy = -406.68010119 energy(sigma->0) = -406.68875997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.2859053E+01 (-0.9810705E-01)
number of electron 674.0000011 magnetization 25.2673488
augmentation part 200.0435229 magnetization 16.2068590
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.084951 electrons x Angstroem
Tr[quadrupol] -14260.085949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -4.980048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50463E+00 rms(broyden)= 0.50462E+00
rms(prec ) = 0.52909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
6.7807 2.0886 1.4058 1.4058 0.7915 0.7915 0.7399 0.5720 0.1173 0.3591
0.3140 0.2896 0.2588 0.2086 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.67212456
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407226.93639980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.52519114
PAW double counting = 61636.99584622 -60012.92930911
entropy T*S EENTRO = -0.00713209
eigenvalues EBANDS = -2243.04718461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55214263 eV
energy without entropy = -409.54501054 energy(sigma->0) = -409.54976526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12426
total energy-change (2. order) :-0.2919848E+01 (-0.1571791E+00)
number of electron 674.0000011 magnetization 21.2067093
augmentation part 200.0548696 magnetization 14.4259501
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.068060 electrons x Angstroem
Tr[quadrupol] -14259.909498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -3.583724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49602E+00 rms(broyden)= 0.49601E+00
rms(prec ) = 0.51458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
8.3643 1.9862 1.5696 1.5696 0.8287 0.8287 0.7199 0.6037 0.1173 0.3751
0.3090 0.3090 0.2577 0.2577 0.2079 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06852322
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407201.44204303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94581991
PAW double counting = 61679.14815017 -60056.13224651
entropy T*S EENTRO = -0.02931038
eigenvalues EBANDS = -2269.20560545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47199100 eV
energy without entropy = -412.44268062 energy(sigma->0) = -412.46222087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11251
total energy-change (2. order) :-0.1403828E+01 (-0.4932445E-01)
number of electron 674.0000011 magnetization 20.3958275
augmentation part 200.0761511 magnetization 15.6689253
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.052489 electrons x Angstroem
Tr[quadrupol] -14259.596690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction -2.607221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53169E+00 rms(broyden)= 0.53168E+00
rms(prec ) = 0.55347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
8.3355 1.9830 1.5680 1.5680 0.8268 0.8268 0.7239 0.6021 0.1173 0.3756
0.3093 0.3093 0.2586 0.2586 0.2079 0.1988 0.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04508207
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407177.45526084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47897347
PAW double counting = 61677.70474631 -60055.23068508
entropy T*S EENTRO = -0.02686395
eigenvalues EBANDS = -2293.56653201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87581896 eV
energy without entropy = -413.84895501 energy(sigma->0) = -413.86686431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) :-0.6899479E+00 (-0.4949279E-02)
number of electron 674.0000011 magnetization 20.5831705
augmentation part 200.0829808 magnetization 16.2673507
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.044570 electrons x Angstroem
Tr[quadrupol] -14259.536337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction -2.080921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52836E+00 rms(broyden)= 0.52836E+00
rms(prec ) = 0.55273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0496
8.2069 1.9501 1.5717 1.5717 0.8211 0.8211 0.7286 0.3884 0.6027 0.1173
0.3828 0.3174 0.3174 0.2640 0.2640 0.2079 0.1991 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57140422
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407172.82662803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77369138
PAW double counting = 61665.51753763 -60043.03825906
entropy T*S EENTRO = -0.02393546
eigenvalues EBANDS = -2298.71429856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56576681 eV
energy without entropy = -414.54183135 energy(sigma->0) = -414.55778832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10889
total energy-change (2. order) :-0.2819682E-01 (-0.9553581E-03)
number of electron 674.0000011 magnetization 21.4124595
augmentation part 200.0863044 magnetization 17.0000210
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.041619 electrons x Angstroem
Tr[quadrupol] -14259.566304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction -1.818941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52545E+00 rms(broyden)= 0.52545E+00
rms(prec ) = 0.55041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
8.2368 1.8684 1.6301 1.6301 0.9907 0.8223 0.8223 0.7227 0.5991 0.1173
0.3822 0.3312 0.3312 0.2734 0.2734 0.2455 0.2097 0.1979 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83339144
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407173.64426181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74686517
PAW double counting = 61669.47154961 -60047.01338583
entropy T*S EENTRO = -0.02483869
eigenvalues EBANDS = -2298.13800460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59396363 eV
energy without entropy = -414.56912495 energy(sigma->0) = -414.58568407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) : 0.1374143E+00 (-0.7874474E-03)
number of electron 674.0000011 magnetization 23.0593819
augmentation part 200.0961741 magnetization 18.1805818
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.049309 electrons x Angstroem
Tr[quadrupol] -14259.564564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction -2.155035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51129E+00 rms(broyden)= 0.51129E+00
rms(prec ) = 0.53149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0697
7.8917 2.2023 1.7383 1.7383 1.7106 0.8331 0.8331 0.6948 0.5882 0.4775
0.4775 0.1173 0.3727 0.3054 0.3054 0.2712 0.2579 0.2083 0.1988 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.49727670
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407174.79081922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88088019
PAW double counting = 61682.08316411 -60059.66704955
entropy T*S EENTRO = -0.02838907
eigenvalues EBANDS = -2296.60633360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45654938 eV
energy without entropy = -414.42816031 energy(sigma->0) = -414.44708636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11073
total energy-change (2. order) : 0.1171040E+00 (-0.1857364E-02)
number of electron 674.0000011 magnetization 26.6093533
augmentation part 200.1039386 magnetization 20.7934651
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.055854 electrons x Angstroem
Tr[quadrupol] -14259.559007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -2.441064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48371E+00 rms(broyden)= 0.48370E+00
rms(prec ) = 0.50301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1050
7.4936 3.7951 1.8159 1.8159 1.6142 0.8516 0.8516 0.5830 0.5830 0.6672
0.5869 0.1173 0.3797 0.3301 0.3301 0.2772 0.2772 0.2530 0.2084 0.1987
0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21122839
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407176.25445747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03061038
PAW double counting = 61700.32719470 -60077.95819460
entropy T*S EENTRO = -0.03046810
eigenvalues EBANDS = -2294.84007974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33944538 eV
energy without entropy = -414.30897727 energy(sigma->0) = -414.32928934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13226
total energy-change (2. order) : 0.1863890E+00 (-0.6013132E-02)
number of electron 674.0000011 magnetization 30.0838796
augmentation part 200.1172528 magnetization 22.3587322
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.062957 electrons x Angstroem
Tr[quadrupol] -14259.523253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -2.751528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44969E+00 rms(broyden)= 0.44968E+00
rms(prec ) = 0.47257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
7.4595 5.8543 1.8895 1.8895 1.5287 0.8619 0.8619 0.7530 0.7530 0.6351
0.6351 0.5497 0.1173 0.3692 0.3376 0.2882 0.2882 0.2568 0.2454 0.2083
0.1987 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90073963
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407177.60293346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37750843
PAW double counting = 61736.19394416 -60113.95404470
entropy T*S EENTRO = -0.01869495
eigenvalues EBANDS = -2293.22429651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15305635 eV
energy without entropy = -414.13436139 energy(sigma->0) = -414.14682470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14200
total energy-change (2. order) : 0.1249093E+00 (-0.8485095E-02)
number of electron 674.0000011 magnetization 33.0185411
augmentation part 200.1537622 magnetization 23.8929615
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.072609 electrons x Angstroem
Tr[quadrupol] -14259.260113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction -3.173362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53759E+00 rms(broyden)= 0.53758E+00
rms(prec ) = 0.55715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
7.2593 6.7357 1.9219 1.9219 1.4875 0.8718 0.8718 0.8024 0.8024 0.6485
0.6485 0.5299 0.1173 0.3717 0.3395 0.2896 0.2896 0.2570 0.2461 0.2083
0.1987 0.1734 0.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47886717
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407168.70269207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78695003
PAW double counting = 61765.67666093 -60143.59786806
entropy T*S EENTRO = -0.00995579
eigenvalues EBANDS = -2301.83483033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02814706 eV
energy without entropy = -414.01819127 energy(sigma->0) = -414.02482847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12541
total energy-change (2. order) : 0.2780851E+00 (-0.4098860E-02)
number of electron 674.0000011 magnetization 26.5049397
augmentation part 200.1713616 magnetization 16.7103490
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.082282 electrons x Angstroem
Tr[quadrupol] -14259.067631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction -3.596115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63970E+00 rms(broyden)= 0.63970E+00
rms(prec ) = 0.65048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
8.7862 3.0591 1.4195 1.7661 1.7661 1.7654 0.9129 0.9129 0.7074 0.7074
0.6491 0.6491 0.6255 0.1173 0.3673 0.3361 0.2897 0.2897 0.2618 0.2514
0.1740 0.2083 0.1989 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05607045
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407162.61590966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.28201411
PAW double counting = 61791.55974192 -60169.62298069
entropy T*S EENTRO = -0.00476457
eigenvalues EBANDS = -2307.57895460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75006198 eV
energy without entropy = -413.74529741 energy(sigma->0) = -413.74847379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14544
total energy-change (2. order) :-0.6705152E+00 (-0.1312397E-01)
number of electron 674.0000011 magnetization 18.4874642
augmentation part 200.1413146 magnetization 10.4951698
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.067336 electrons x Angstroem
Tr[quadrupol] -14259.030170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -2.942899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45858E+00 rms(broyden)= 0.45858E+00
rms(prec ) = 0.46656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
11.2881 2.6984 2.6984 1.8378 1.7863 1.7863 0.9656 0.9656 0.7270 0.7270
0.6742 0.6742 0.6166 0.1173 0.4106 0.3761 0.3161 0.3001 0.2837 0.2615
0.2518 0.2083 0.1739 0.1993 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70935185
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407158.27604761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18693611
PAW double counting = 61726.44245267 -60104.17906028
entropy T*S EENTRO = -0.01493435
eigenvalues EBANDS = -2312.46399658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42057713 eV
energy without entropy = -414.40564277 energy(sigma->0) = -414.41559901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15684
total energy-change (2. order) :-0.6753598E+00 (-0.2534885E-01)
number of electron 674.0000011 magnetization 7.7053850
augmentation part 200.1043261 magnetization 3.6875343
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.055660 electrons x Angstroem
Tr[quadrupol] -14258.434526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -2.100459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56495E+00 rms(broyden)= 0.56492E+00
rms(prec ) = 0.56844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
15.2930 2.9959 2.9959 1.8410 1.8410 1.8222 1.0721 1.0721 0.7666 0.7666
0.6072 0.6072 0.5770 0.5161 0.1173 0.3762 0.3230 0.3230 0.2812 0.2812
0.2585 0.2489 0.2083 0.1740 0.1987 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.55183380
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407130.29526397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07732344
PAW double counting = 61672.88888627 -60050.63148063
entropy T*S EENTRO = -0.02353516
eigenvalues EBANDS = -2340.83842172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09593689 eV
energy without entropy = -415.07240174 energy(sigma->0) = -415.08809184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15663
total energy-change (2. order) :-0.5679646E+00 (-0.2923465E-01)
number of electron 674.0000011 magnetization 4.9903055
augmentation part 200.1240642 magnetization 3.7137013
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.033487 electrons x Angstroem
Tr[quadrupol] -14257.683867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -0.963974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30640E+00 rms(broyden)= 0.30636E+00
rms(prec ) = 0.31446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
16.3943 2.9762 2.9762 1.8330 1.8330 1.7879 1.1000 1.1000 0.7601 0.7601
0.6077 0.6077 0.5503 0.5503 0.3788 0.1173 0.3214 0.3214 0.2798 0.2798
0.2588 0.2480 0.2083 0.1987 0.1742 0.1910 0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68837654
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407097.26438638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16159558
PAW double counting = 61626.22580373 -60004.31273941
entropy T*S EENTRO = 0.01474442
eigenvalues EBANDS = -2374.35201710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66390154 eV
energy without entropy = -415.67864596 energy(sigma->0) = -415.66881635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11545
total energy-change (2. order) :-0.4366207E+00 (-0.2342178E-02)
number of electron 674.0000011 magnetization 5.1569570
augmentation part 200.1449844 magnetization 4.3130719
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.023121 electrons x Angstroem
Tr[quadrupol] -14257.466775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.596593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23813E+00 rms(broyden)= 0.23812E+00
rms(prec ) = 0.24742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
16.2931 2.9673 2.9673 1.8441 1.8441 1.7552 1.0986 1.0986 0.7527 0.7527
0.6181 0.6181 0.5484 0.5484 0.3777 0.2490 0.2490 0.1173 0.3216 0.3216
0.2803 0.2803 0.2582 0.2482 0.2083 0.1740 0.1987 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05577416
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407087.93660490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65400593
PAW double counting = 61619.24189009 -59997.44984361
entropy T*S EENTRO = 0.00718126
eigenvalues EBANDS = -2383.84764622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10052221 eV
energy without entropy = -416.10770347 energy(sigma->0) = -416.10291596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10244
total energy-change (2. order) :-0.5400780E-01 (-0.2865665E-03)
number of electron 674.0000011 magnetization 6.2901652
augmentation part 200.1465161 magnetization 5.4388783
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.022222 electrons x Angstroem
Tr[quadrupol] -14257.405478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.573395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22783E+00 rms(broyden)= 0.22783E+00
rms(prec ) = 0.23816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
16.2687 3.0406 3.0406 2.0615 2.0615 1.5370 1.0121 1.0121 0.8793 0.8793
0.7467 0.7467 0.5915 0.5915 0.6139 0.4992 0.1173 0.3738 0.3322 0.3322
0.2845 0.2845 0.2594 0.2500 0.2083 0.1987 0.1949 0.1739 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07897346
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407085.91203710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60296393
PAW double counting = 61626.27704764 -60004.51000251
entropy T*S EENTRO = 0.00737357
eigenvalues EBANDS = -2385.87357006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15453001 eV
energy without entropy = -416.16190358 energy(sigma->0) = -416.15698786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13965
total energy-change (2. order) :-0.3071679E+00 (-0.3325858E-02)
number of electron 674.0000011 magnetization 4.8137746
augmentation part 200.1568786 magnetization 3.8099405
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.030168 electrons x Angstroem
Tr[quadrupol] -14256.812782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -0.598399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19582E+00 rms(broyden)= 0.19582E+00
rms(prec ) = 0.20238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
18.3325 2.9799 2.9799 2.3368 2.3368 1.3775 1.2531 1.2531 0.9146 0.9146
0.7608 0.7608 0.5869 0.5355 0.5355 0.4792 0.4792 0.1173 0.3664 0.3418
0.3237 0.2851 0.2851 0.2580 0.2502 0.2083 0.1987 0.1948 0.1740 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05395720
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407065.50342436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22279128
PAW double counting = 61682.23491374 -60060.78021290
entropy T*S EENTRO = 0.00828193
eigenvalues EBANDS = -2405.87272588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46169793 eV
energy without entropy = -416.46997986 energy(sigma->0) = -416.46445858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14506
total energy-change (2. order) :-0.3674090E+00 (-0.4973003E-02)
number of electron 674.0000011 magnetization 1.9005342
augmentation part 200.2098691 magnetization 1.1920976
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.039352 electrons x Angstroem
Tr[quadrupol] -14255.824230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -0.428344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14148E+00 rms(broyden)= 0.14148E+00
rms(prec ) = 0.15262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
20.6553 2.8366 2.8366 2.4911 2.4911 1.3824 1.3824 1.2957 0.9214 0.9214
0.7464 0.7464 0.6246 0.6246 0.5411 0.5411 0.5047 0.1173 0.3757 0.3506
0.3265 0.3188 0.2832 0.2832 0.2584 0.2499 0.2083 0.1987 0.1947 0.1740
0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22399413
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407028.76735314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60776357
PAW double counting = 61730.42716317 -60109.54790800
entropy T*S EENTRO = 0.00379049
eigenvalues EBANDS = -2441.95127822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82910693 eV
energy without entropy = -416.83289742 energy(sigma->0) = -416.83037043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14003
total energy-change (2. order) :-0.2478794E+00 (-0.3307290E-02)
number of electron 674.0000011 magnetization 0.1643394
augmentation part 200.2493013 magnetization 0.0913670
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.002859 electrons x Angstroem
Tr[quadrupol] -14255.084992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.133464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14894E+00 rms(broyden)= 0.14894E+00
rms(prec ) = 0.18069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
22.2209 2.7464 2.7464 2.5751 2.5751 1.4221 1.4221 1.3005 0.9316 0.9316
0.7890 0.7890 0.6713 0.6713 0.5401 0.5401 0.4633 0.4633 0.1173 0.3773
0.3311 0.3311 0.2841 0.2841 0.2549 0.2529 0.2388 0.2083 0.1987 0.1948
0.1740 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51891929
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -407001.55167581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19407182
PAW double counting = 61728.22755128 -60107.54022874
entropy T*S EENTRO = 0.00036535
eigenvalues EBANDS = -2469.10071058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07698633 eV
energy without entropy = -417.07735167 energy(sigma->0) = -417.07710811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12267
total energy-change (2. order) : 0.1683629E-01 (-0.1289779E-02)
number of electron 674.0000011 magnetization -0.3019122
augmentation part 200.2555786 magnetization 0.0151541
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.017480 electrons x Angstroem
Tr[quadrupol] -14254.662532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.076858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15028E+00 rms(broyden)= 0.15028E+00
rms(prec ) = 0.17249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
22.5884 2.7323 2.7323 2.6088 2.6088 1.3987 1.3987 1.3545 0.9297 0.9297
0.8105 0.8105 0.6806 0.6806 0.5160 0.5160 0.4807 0.4807 0.1173 0.3907
0.3300 0.3300 0.2904 0.2904 0.2824 0.2602 0.2488 0.2083 0.1987 0.1949
0.1740 0.1789 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72923179
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406986.97472208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16031477
PAW double counting = 61711.41860218 -60090.60276969
entropy T*S EENTRO = 0.00031498
eigenvalues EBANDS = -2484.96584304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06015004 eV
energy without entropy = -417.06046501 energy(sigma->0) = -417.06025503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.5950483E-01 (-0.3862759E-03)
number of electron 674.0000011 magnetization 0.3445090
augmentation part 200.2473451 magnetization 0.7598473
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.021007 electrons x Angstroem
Tr[quadrupol] -14254.391369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.482211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12123E+00 rms(broyden)= 0.12123E+00
rms(prec ) = 0.12939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
22.5600 2.7479 2.7479 2.6726 2.6726 1.3908 1.3908 1.3529 0.9128 0.9128
0.8224 0.8224 0.6564 0.6564 0.6045 0.6045 0.4779 0.4779 0.4777 0.1173
0.3547 0.3547 0.3328 0.2860 0.2860 0.2757 0.2579 0.2495 0.2083 0.1987
0.1947 0.1740 0.1707 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13458158
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406980.44943026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09519384
PAW double counting = 61702.92003553 -60081.95942373
entropy T*S EENTRO = 0.00156158
eigenvalues EBANDS = -2492.03689447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11965487 eV
energy without entropy = -417.12121645 energy(sigma->0) = -417.12017540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.1528847E+00 (-0.6032140E-03)
number of electron 674.0000011 magnetization 0.9658429
augmentation part 200.2359536 magnetization 1.2387980
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.005803 electrons x Angstroem
Tr[quadrupol] -14254.082934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.426724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75703E-01 rms(broyden)= 0.75702E-01
rms(prec ) = 0.76894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
22.6104 2.7766 2.7766 2.8061 2.8061 1.3763 1.3763 1.3352 1.3352 0.9594
0.9594 0.7270 0.7270 0.6875 0.6875 0.6332 0.5322 0.5322 0.4657 0.4388
0.1173 0.3655 0.3342 0.3342 0.2847 0.2847 0.2600 0.2600 0.2489 0.2083
0.1987 0.1948 0.1740 0.1721 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07910626
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406974.15095991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93725465
PAW double counting = 61710.32558249 -60089.29205836
entropy T*S EENTRO = 0.00051432
eigenvalues EBANDS = -2497.34670008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27253957 eV
energy without entropy = -417.27305389 energy(sigma->0) = -417.27271101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12424
total energy-change (2. order) :-0.9533936E-01 (-0.1393687E-02)
number of electron 674.0000011 magnetization 0.9169483
augmentation part 200.2261763 magnetization 1.0261240
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.014141 electrons x Angstroem
Tr[quadrupol] -14253.558474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.997739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71774E-01 rms(broyden)= 0.71772E-01
rms(prec ) = 0.75113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
22.6844 3.2341 2.7792 2.7792 2.0917 2.0917 1.6970 1.2447 1.2447 0.9933
0.9933 0.7562 0.7562 0.6840 0.6840 0.5203 0.5203 0.5702 0.5172 0.5172
0.1173 0.3839 0.3438 0.3438 0.3181 0.2853 0.2853 0.2595 0.2535 0.2484
0.2083 0.1987 0.1948 0.1740 0.1720 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65463840
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406960.50175211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80656290
PAW double counting = 61718.35931258 -60097.25963966
entropy T*S EENTRO = -0.00055575
eigenvalues EBANDS = -2509.60116636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36787893 eV
energy without entropy = -417.36732318 energy(sigma->0) = -417.36769368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) : 0.3086900E-01 (-0.5335918E-03)
number of electron 674.0000011 magnetization 0.5577201
augmentation part 200.2192690 magnetization 0.6363106
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.023810 electrons x Angstroem
Tr[quadrupol] -14253.225280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.608916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67064E-01 rms(broyden)= 0.67063E-01
rms(prec ) = 0.71739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
22.9126 3.3868 2.7742 2.7742 2.4553 2.4553 1.4103 1.3157 1.3157 0.9575
0.9575 0.7708 0.7708 0.7061 0.7061 0.5415 0.5415 0.5800 0.5800 0.5410
0.4685 0.1173 0.3671 0.3334 0.3334 0.2862 0.2862 0.2900 0.2581 0.2517
0.2480 0.2083 0.1987 0.1948 0.1740 0.1720 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.04345068
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406951.59876215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83277020
PAW double counting = 61708.80488530 -60087.55215701
entropy T*S EENTRO = -0.00065473
eigenvalues EBANDS = -2518.04126329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33700993 eV
energy without entropy = -417.33635520 energy(sigma->0) = -417.33679169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10843
total energy-change (2. order) :-0.3885913E-01 (-0.2170597E-03)
number of electron 674.0000011 magnetization 0.1090816
augmentation part 200.2166436 magnetization 0.2171439
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.031202 electrons x Angstroem
Tr[quadrupol] -14253.051066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -2.015328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48711E-01 rms(broyden)= 0.48710E-01
rms(prec ) = 0.55340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
23.2293 4.0802 2.7748 2.7748 2.4900 2.4900 1.3908 1.3908 1.3549 0.9913
0.9913 0.8267 0.8267 0.7135 0.7135 0.6759 0.6759 0.5323 0.5323 0.5659
0.5161 0.1173 0.3983 0.3504 0.3504 0.3257 0.2856 0.2856 0.2769 0.2586
0.2506 0.2458 0.2083 0.1987 0.1948 0.1740 0.1720 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63702690
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406947.09883892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80771625
PAW double counting = 61692.99074826 -60071.59170634
entropy T*S EENTRO = -0.00029887
eigenvalues EBANDS = -2522.29523739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37586906 eV
energy without entropy = -417.37557019 energy(sigma->0) = -417.37576943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12012
total energy-change (2. order) :-0.8131864E-01 (-0.6194546E-03)
number of electron 674.0000011 magnetization 0.2431505
augmentation part 200.2169184 magnetization 0.3793711
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.045311 electrons x Angstroem
Tr[quadrupol] -14252.734995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -2.656249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43213E-01 rms(broyden)= 0.43213E-01
rms(prec ) = 0.49321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
23.3192 5.4129 2.7745 2.7745 2.2895 2.2895 1.7404 1.2530 1.2530 1.2681
1.2681 0.7868 0.7868 0.7531 0.7531 0.6734 0.6734 0.5298 0.5298 0.5929
0.5044 0.5044 0.1173 0.3685 0.3380 0.3380 0.3250 0.2853 0.2853 0.2704
0.2586 0.2501 0.2448 0.2083 0.1987 0.1948 0.1740 0.1720 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.99607369
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406937.49392926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71390069
PAW double counting = 61687.66969979 -60066.23617448
entropy T*S EENTRO = 0.00011447
eigenvalues EBANDS = -2531.28159366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45718770 eV
energy without entropy = -417.45730218 energy(sigma->0) = -417.45722586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12421
total energy-change (2. order) :-0.8580093E-01 (-0.9675935E-03)
number of electron 674.0000011 magnetization 0.2604851
augmentation part 200.2244947 magnetization 0.3116968
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.060777 electrons x Angstroem
Tr[quadrupol] -14252.368856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -3.200253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27811E-01 rms(broyden)= 0.27810E-01
rms(prec ) = 0.30331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
23.4213 6.9824 2.7711 2.7711 2.4271 2.4271 2.2156 1.2530 1.2530 1.2662
1.2662 0.8058 0.8058 0.8027 0.8027 0.6474 0.6474 0.6578 0.5321 0.5321
0.5457 0.5457 0.4029 0.1173 0.3623 0.3342 0.3342 0.3047 0.2856 0.2856
0.2670 0.2583 0.2500 0.2447 0.2083 0.1987 0.1948 0.1740 0.1720 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.45202167
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406925.66016106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58332120
PAW double counting = 61701.79781411 -60080.49217606
entropy T*S EENTRO = -0.00011546
eigenvalues EBANDS = -2542.39841409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54298863 eV
energy without entropy = -417.54287317 energy(sigma->0) = -417.54295014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11602
total energy-change (2. order) :-0.1429190E+00 (-0.4190342E-03)
number of electron 674.0000011 magnetization 0.2111223
augmentation part 200.2298298 magnetization 0.2117947
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.074652 electrons x Angstroem
Tr[quadrupol] -14252.188672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -3.708106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24535E-01 rms(broyden)= 0.24535E-01
rms(prec ) = 0.26996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
23.6033 8.3395 2.7709 2.7709 2.5529 2.5529 2.3317 1.2767 1.2767 1.2992
1.2992 0.8416 0.8416 0.8076 0.8076 0.7027 0.6373 0.6373 0.5343 0.5343
0.5349 0.5349 0.4968 0.1173 0.3870 0.3474 0.3474 0.3247 0.2972 0.2852
0.2852 0.2617 0.2598 0.2500 0.2437 0.2083 0.1987 0.1948 0.1740 0.1720
0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94411438
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406920.29009221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42747098
PAW double counting = 61708.90192505 -60087.68430054
entropy T*S EENTRO = -0.00017665
eigenvalues EBANDS = -2547.15956968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68590761 eV
energy without entropy = -417.68573096 energy(sigma->0) = -417.68584873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10914
total energy-change (2. order) :-0.1020326E+00 (-0.1184598E-03)
number of electron 674.0000011 magnetization 0.0928989
augmentation part 200.2309448 magnetization 0.0778688
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.084876 electrons x Angstroem
Tr[quadrupol] -14252.143062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -3.962738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20584E-01 rms(broyden)= 0.20583E-01
rms(prec ) = 0.23945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
23.8417 9.7130 2.7718 2.7718 2.6087 2.6087 2.4102 1.2758 1.2758 1.3179
1.3179 0.9207 0.9207 0.7888 0.7888 0.6624 0.6624 0.7245 0.5336 0.5336
0.5849 0.5849 0.5427 0.4142 0.1173 0.3589 0.3357 0.3357 0.3222 0.2857
0.2857 0.2730 0.2083 0.2599 0.2530 0.2502 0.2436 0.1987 0.1948 0.1740
0.1720 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.68943420
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406919.02060120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32924589
PAW double counting = 61710.58750386 -60089.40214756
entropy T*S EENTRO = -0.00014752
eigenvalues EBANDS = -2548.14594891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78794018 eV
energy without entropy = -417.78779266 energy(sigma->0) = -417.78789100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10673
total energy-change (2. order) :-0.4868781E-01 (-0.5331766E-04)
number of electron 674.0000011 magnetization 0.0008845
augmentation part 200.2296953 magnetization -0.0053774
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.092094 electrons x Angstroem
Tr[quadrupol] -14252.151498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction -4.024943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14863E-01 rms(broyden)= 0.14863E-01
rms(prec ) = 0.17621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
23.9141 10.2936 2.7723 2.7723 2.5989 2.5989 2.3888 1.4931 1.2498 1.2498
1.2043 1.0149 1.0149 0.7848 0.7848 0.7570 0.6688 0.6688 0.6360 0.6360
0.5334 0.5334 0.5118 0.5118 0.1173 0.3899 0.3672 0.3329 0.3329 0.3086
0.2851 0.2851 0.2700 0.2083 0.2584 0.2505 0.2482 0.2424 0.1987 0.1948
0.1740 0.1720 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62719224
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406919.38721923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29169900
PAW double counting = 61709.57214931 -60088.38713348
entropy T*S EENTRO = -0.00024084
eigenvalues EBANDS = -2547.72779604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83662799 eV
energy without entropy = -417.83638715 energy(sigma->0) = -417.83654771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.1129687E-01 (-0.2057216E-04)
number of electron 674.0000011 magnetization -0.0162523
augmentation part 200.2277588 magnetization -0.0084810
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.095747 electrons x Angstroem
Tr[quadrupol] -14252.187126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction -3.898931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96071E-02 rms(broyden)= 0.96068E-02
rms(prec ) = 0.10636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
23.9063 10.8479 2.7726 2.7726 2.3737 2.3737 2.3426 2.3426 1.2257 1.2257
1.1923 1.1923 0.8941 0.8941 0.7913 0.7913 0.6769 0.6769 0.6794 0.6794
0.5336 0.5336 0.5596 0.5596 0.4184 0.1173 0.3703 0.3440 0.3332 0.3332
0.3043 0.2859 0.2859 0.2083 0.2681 0.2585 0.2503 0.2473 0.2420 0.1987
0.1948 0.1740 0.1720 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75318379
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406920.39123673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29167927
PAW double counting = 61707.07634894 -60085.87081330
entropy T*S EENTRO = -0.00021929
eigenvalues EBANDS = -2546.88158860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84792485 eV
energy without entropy = -417.84770557 energy(sigma->0) = -417.84785176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) :-0.4470053E-02 (-0.1447429E-04)
number of electron 674.0000011 magnetization -0.0334573
augmentation part 200.2251110 magnetization -0.0261420
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.100672 electrons x Angstroem
Tr[quadrupol] -14252.236157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction -3.799127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59591E-02 rms(broyden)= 0.59589E-02
rms(prec ) = 0.65245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
23.7524 10.7800 2.7873 2.7873 2.8236 2.1014 2.1014 1.3249 1.3249 0.9215
0.9215 0.9979 0.7304 0.7111 0.7111 0.6596 0.6596 0.4805 0.4805 0.5025
0.5025 0.3925 0.3479 0.3479 0.3283 0.3040 0.3040 0.3000 0.1639 0.1716
0.1758 0.1935 0.1944 0.2092 0.2222 0.2676 0.2585 0.2512 0.2464 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85295964
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406921.97673486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30279301
PAW double counting = 61703.82566237 -60082.58403442
entropy T*S EENTRO = -0.00021032
eigenvalues EBANDS = -2545.44755139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85239491 eV
energy without entropy = -417.85218459 energy(sigma->0) = -417.85232480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10483
total energy-change (2. order) :-0.3064364E-03 (-0.1213724E-04)
number of electron 674.0000011 magnetization -0.0354850
augmentation part 200.2225016 magnetization -0.0238906
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.105014 electrons x Angstroem
Tr[quadrupol] -14252.313406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000323 eV
added-field ion interaction -3.336327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46973E-02 rms(broyden)= 0.46969E-02
rms(prec ) = 0.50517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5654
23.8530 11.0892 2.7973 2.7973 2.8530 2.0924 2.0924 1.3028 1.3028 1.1848
0.9299 0.9299 0.8200 0.7386 0.7386 0.6487 0.6487 0.5911 0.4834 0.4834
0.5135 0.4342 0.3690 0.3496 0.3328 0.3082 0.3082 0.3148 0.1639 0.1715
0.1743 0.1937 0.1950 0.2098 0.2237 0.2795 0.2662 0.2594 0.2505 0.2463
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31573361
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406923.83878079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32013849
PAW double counting = 61699.93810486 -60078.65214775
entropy T*S EENTRO = -0.00013285
eigenvalues EBANDS = -2544.11033797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85270134 eV
energy without entropy = -417.85256849 energy(sigma->0) = -417.85265706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8043
total energy-change (2. order) :-0.1204806E-02 (-0.3695373E-05)
number of electron 674.0000011 magnetization -0.0028385
augmentation part 200.2231761 magnetization 0.0079720
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.108773 electrons x Angstroem
Tr[quadrupol] -14252.335428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction -3.131207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44375E-02 rms(broyden)= 0.44374E-02
rms(prec ) = 0.55934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
23.7500 11.3439 2.7600 2.7600 2.8848 2.1865 2.1865 1.4497 1.3198 1.3198
0.9263 0.9263 0.7626 0.7626 0.7317 0.7317 0.6921 0.6921 0.4817 0.4817
0.5275 0.5275 0.4000 0.3687 0.3416 0.3395 0.3045 0.3045 0.3065 0.1639
0.1719 0.1818 0.1818 0.2074 0.2074 0.1947 0.2749 0.2653 0.2411 0.2569
0.2466 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.52083029
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406924.18158196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31947542
PAW double counting = 61699.97361781 -60078.69054765
entropy T*S EENTRO = -0.00012424
eigenvalues EBANDS = -2543.97029689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85390615 eV
energy without entropy = -417.85378191 energy(sigma->0) = -417.85386473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7259
total energy-change (2. order) :-0.7443122E-03 (-0.2058544E-05)
number of electron 674.0000011 magnetization 0.0250347
augmentation part 200.2227342 magnetization 0.0275892
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.110483 electrons x Angstroem
Tr[quadrupol] -14252.365114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction -2.850788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17829E-02 rms(broyden)= 0.17826E-02
rms(prec ) = 0.20135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
23.6646 11.4622 2.7474 2.7474 2.8871 2.2866 2.2866 1.5136 1.3911 1.3911
0.9045 0.9045 0.8401 0.8401 0.7620 0.7620 0.6684 0.6684 0.4820 0.4820
0.5346 0.5346 0.4372 0.3731 0.3504 0.3330 0.3330 0.3177 0.3177 0.1637
0.1753 0.1753 0.1718 0.1948 0.2027 0.2079 0.2906 0.2744 0.2653 0.2571
0.2411 0.2503 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80123773
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406924.76678475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32093659
PAW double counting = 61700.11960628 -60078.83577937
entropy T*S EENTRO = -0.00013420
eigenvalues EBANDS = -2543.66845380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85465046 eV
energy without entropy = -417.85451626 energy(sigma->0) = -417.85460573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6758
total energy-change (2. order) :-0.3486941E-03 (-0.1142185E-05)
number of electron 674.0000011 magnetization 0.0261944
augmentation part 200.2223122 magnetization 0.0217181
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.112098 electrons x Angstroem
Tr[quadrupol] -14252.409926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction -2.223552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18531E-02 rms(broyden)= 0.18529E-02
rms(prec ) = 0.19407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5267
23.6735 11.4825 2.7521 2.7521 2.8868 2.3300 2.3300 1.5198 1.4486 1.4486
0.9035 0.9035 0.9867 0.8709 0.7226 0.7226 0.6902 0.6902 0.4778 0.4778
0.5592 0.5592 0.5169 0.3979 0.3711 0.3465 0.1634 0.1676 0.1722 0.1831
0.1950 0.2037 0.2076 0.3351 0.3124 0.3124 0.2946 0.2848 0.2411 0.2461
0.2516 0.2539 0.2630 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.42846314
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406925.24852903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32232388
PAW double counting = 61700.27749618 -60078.99276417
entropy T*S EENTRO = -0.00015593
eigenvalues EBANDS = -2543.81655430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85499915 eV
energy without entropy = -417.85484322 energy(sigma->0) = -417.85494718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6432
total energy-change (2. order) :-0.1209281E-03 (-0.4433514E-06)
number of electron 674.0000011 magnetization 0.0155099
augmentation part 200.2222041 magnetization 0.0101599
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.113427 electrons x Angstroem
Tr[quadrupol] -14252.451249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction -1.573066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16843E-02 rms(broyden)= 0.16841E-02
rms(prec ) = 0.19216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
19.4168 11.1754 2.4632 2.4632 2.6751 2.4113 1.9914 1.1460 1.1460 1.1870
0.7129 0.7129 0.7253 0.7253 0.7148 0.7148 0.5840 0.5840 0.5627 0.5627
0.3902 0.3902 0.3836 0.3556 0.3355 0.1537 0.1643 0.1719 0.1761 0.1949
0.2011 0.3101 0.2982 0.2796 0.2330 0.2686 0.2643 0.2519 0.2431 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.07894030
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406925.57458753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32327507
PAW double counting = 61700.23862662 -60078.95344246
entropy T*S EENTRO = -0.00015596
eigenvalues EBANDS = -2544.14249720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85512008 eV
energy without entropy = -417.85496412 energy(sigma->0) = -417.85506810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6230
total energy-change (2. order) :-0.2099726E-03 (-0.2715202E-06)
number of electron 674.0000011 magnetization 0.0048956
augmentation part 200.2222199 magnetization 0.0018235
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.114436 electrons x Angstroem
Tr[quadrupol] -14252.595222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction 1.144420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12324E-02 rms(broyden)= 0.12322E-02
rms(prec ) = 0.16539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
19.5501 11.1699 2.4299 2.4299 2.8048 2.4440 2.0631 1.2047 1.1612 1.1612
0.9019 0.9019 0.7013 0.7013 0.6633 0.6633 0.6214 0.6214 0.6075 0.6075
0.1397 0.3873 0.3873 0.3886 0.3709 0.1641 0.1714 0.1742 0.1949 0.2004
0.3411 0.3331 0.3095 0.2978 0.2315 0.2773 0.2678 0.2642 0.2519 0.2421
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.79642014
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406925.78730493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32377819
PAW double counting = 61700.04676958 -60078.76063771
entropy T*S EENTRO = -0.00015555
eigenvalues EBANDS = -2546.64892083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85533005 eV
energy without entropy = -417.85517450 energy(sigma->0) = -417.85527820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6386
total energy-change (2. order) :-0.1757747E-03 (-0.2854505E-06)
number of electron 674.0000011 magnetization 0.0000997
augmentation part 200.2223294 magnetization -0.0011760
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.114195 electrons x Angstroem
Tr[quadrupol] -14252.669946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction 2.504855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97847E-03 rms(broyden)= 0.97815E-03
rms(prec ) = 0.12923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4348
19.6757 11.1702 2.4302 2.4302 2.8170 2.5203 2.0433 1.6707 1.0648 1.0648
1.0181 0.8901 0.8901 0.7078 0.7078 0.6694 0.6694 0.6022 0.6022 0.5859
0.4757 0.0926 0.3885 0.3885 0.3884 0.3627 0.3385 0.1640 0.1723 0.1743
0.1948 0.2006 0.3260 0.2975 0.2947 0.2304 0.2725 0.2678 0.2632 0.2515
0.2421 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15685686
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406926.05435473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32454835
PAW double counting = 61699.92252113 -60078.63720574
entropy T*S EENTRO = -0.00015622
eigenvalues EBANDS = -2547.74243652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85550583 eV
energy without entropy = -417.85534961 energy(sigma->0) = -417.85545375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.1796685E-03 (-0.1701113E-06)
number of electron 674.0000011 magnetization -0.0021198
augmentation part 200.2223384 magnetization -0.0022740
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.114598 electrons x Angstroem
Tr[quadrupol] -14252.689784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction 2.855617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60217E-03 rms(broyden)= 0.60187E-03
rms(prec ) = 0.77840E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
19.7301 11.2194 2.4393 2.4393 2.7624 2.7624 2.0667 1.6910 1.1772 1.1772
1.1829 0.8155 0.8155 0.7262 0.7262 0.7305 0.7305 0.6068 0.6068 0.5780
0.5780 0.0942 0.3898 0.3898 0.3957 0.3614 0.1640 0.1723 0.1738 0.1948
0.2004 0.3471 0.3318 0.3256 0.2967 0.2917 0.2258 0.2715 0.2684 0.2631
0.2515 0.2421 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.50761583
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406926.23628696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32473645
PAW double counting = 61699.99195261 -60078.70771746
entropy T*S EENTRO = -0.00015088
eigenvalues EBANDS = -2547.91055616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85568550 eV
energy without entropy = -417.85553462 energy(sigma->0) = -417.85563521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4267
total energy-change (2. order) :-0.1617794E-03 (-0.1377911E-06)
number of electron 674.0000011 magnetization -0.0006247
augmentation part 200.2222594 magnetization -0.0000794
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.115302 electrons x Angstroem
Tr[quadrupol] -14252.691220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction 2.873176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59986E-03 rms(broyden)= 0.59951E-03
rms(prec ) = 0.80823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
19.8782 11.2201 3.3614 2.4400 2.4400 2.7931 2.1035 1.9536 1.2426 1.1978
1.1978 0.8864 0.8864 0.6976 0.6976 0.7766 0.6996 0.6996 0.5899 0.5899
0.5389 0.5389 0.0631 0.3894 0.3894 0.3917 0.3596 0.3395 0.1639 0.1723
0.1740 0.1947 0.2002 0.3257 0.2117 0.3043 0.2973 0.2731 0.2682 0.2640
0.2423 0.2460 0.2522 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.52517026
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406926.36569715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32493904
PAW double counting = 61700.05213419 -60078.76834329
entropy T*S EENTRO = -0.00015858
eigenvalues EBANDS = -2547.79861282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85584728 eV
energy without entropy = -417.85568870 energy(sigma->0) = -417.85579442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6299
total energy-change (2. order) :-0.8992731E-04 (-0.3831042E-06)
number of electron 674.0000011 magnetization -0.0017161
augmentation part 200.2221929 magnetization -0.0014986
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.118719 electrons x Angstroem
Tr[quadrupol] -14252.388576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -3.063309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27624E-02 rms(broyden)= 0.27622E-02
rms(prec ) = 0.40748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
12.7214 3.8898 3.2100 1.9938 1.9938 2.6576 2.2161 1.7268 1.2532 1.2532
0.9915 0.9915 0.8367 0.8367 0.5829 0.5829 0.6886 0.0055 0.5670 0.5670
0.4894 0.4490 0.4490 0.3913 0.3540 0.1639 0.1736 0.1725 0.3361 0.1935
0.2020 0.3219 0.3039 0.3039 0.2735 0.2650 0.2411 0.2517 0.2517 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.58866207
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406926.52576970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32536072
PAW double counting = 61700.07038103 -60078.78700813
entropy T*S EENTRO = -0.00016138
eigenvalues EBANDS = -2541.70212288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85593720 eV
energy without entropy = -417.85577583 energy(sigma->0) = -417.85588341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4554
total energy-change (2. order) :-0.1995923E-04 (-0.1510044E-06)
number of electron 674.0000011 magnetization -0.0003386
augmentation part 200.2221396 magnetization 0.0000528
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.120873 electrons x Angstroem
Tr[quadrupol] -14252.242564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -6.004020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43181E-02 rms(broyden)= 0.43181E-02
rms(prec ) = 0.63744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1238
12.7205 3.8845 3.2550 2.0303 2.0303 2.6357 2.2166 1.7685 1.2754 1.2754
0.9970 0.9970 0.8227 0.8227 0.0050 0.5943 0.5943 0.6813 0.5964 0.5964
0.4919 0.4740 0.4441 0.4441 0.3917 0.1638 0.1735 0.1727 0.1883 0.1959
0.3503 0.3391 0.3222 0.2992 0.3053 0.2735 0.2651 0.2517 0.2398 0.2440
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.64793531
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406926.52784460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32538565
PAW double counting = 61700.04859956 -60078.76519860
entropy T*S EENTRO = -0.00016446
eigenvalues EBANDS = -2538.75939110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85595716 eV
energy without entropy = -417.85579271 energy(sigma->0) = -417.85590235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5651
total energy-change (2. order) :-0.3633124E-04 (-0.2104044E-06)
number of electron 674.0000011 magnetization 0.0001655
augmentation part 200.2220671 magnetization 0.0002465
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.122383 electrons x Angstroem
Tr[quadrupol] -14252.167215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction -7.539579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59666E-02 rms(broyden)= 0.59665E-02
rms(prec ) = 0.88092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
12.7405 4.0040 3.5379 1.9992 1.9992 2.6268 2.2316 1.8028 1.2333 1.2333
0.9782 0.9782 0.8592 0.8592 0.7757 0.7560 0.7003 0.5598 0.5598 0.0049
0.5313 0.4892 0.4317 0.4317 0.3916 0.1638 0.1735 0.1726 0.1909 0.1976
0.3501 0.3501 0.3370 0.3223 0.2949 0.3055 0.2735 0.2647 0.2399 0.2512
0.2449 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.11236583
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406926.55891621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32545409
PAW double counting = 61700.03492474 -60078.75129493
entropy T*S EENTRO = -0.00016696
eigenvalues EBANDS = -2537.19308112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85599350 eV
energy without entropy = -417.85582653 energy(sigma->0) = -417.85593784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.3045663E-04 (-0.9049860E-07)
number of electron 674.0000011 magnetization -0.0000543
augmentation part 200.2220093 magnetization -0.0001900
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.123057 electrons x Angstroem
Tr[quadrupol] -14252.147195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction -7.948238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71143E-02 rms(broyden)= 0.71143E-02
rms(prec ) = 0.10500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
12.7966 4.2920 3.5371 1.8984 1.8984 2.6290 2.2062 1.8765 1.2846 1.2846
0.9945 0.9945 0.8972 0.8972 0.9077 0.8383 0.6633 0.5495 0.5495 0.0026
0.5548 0.5313 0.4438 0.4438 0.4114 0.4114 0.3669 0.1640 0.1729 0.1728
0.1881 0.1881 0.1994 0.3372 0.3222 0.3019 0.3019 0.2738 0.2649 0.2513
0.2478 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.70370245
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406926.59978133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32559800
PAW double counting = 61700.01515018 -60078.73139332
entropy T*S EENTRO = -0.00017239
eigenvalues EBANDS = -2536.74384861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85602395 eV
energy without entropy = -417.85585156 energy(sigma->0) = -417.85596649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.1865432E-05 (-0.1289366E-07)
number of electron 674.0000011 magnetization -0.0000543
augmentation part 200.2220093 magnetization -0.0001900
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.123322 electrons x Angstroem
Tr[quadrupol] -14252.128735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000445 eV
added-field ion interaction -8.333305 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.31863348
Ewald energy TEWEN = 357021.22408775
-Hartree energ DENC = -406926.59969553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32559892
PAW double counting = 61700.01445913 -60078.73070297
entropy T*S EENTRO = -0.00017263
eigenvalues EBANDS = -2536.35886728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85602582 eV
energy without entropy = -417.85585318 energy(sigma->0) = -417.85596827
--------------------------------------------------------------------------------------------------------
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 -73.8318 2 -73.8332 3 -73.8318 4 -73.8335 5 -73.8200
6 -73.8069 7 -73.8172 8 -73.8233 9 -73.8383 10 -73.8262
11 -73.8410 12 -73.8099 13 -73.8328 14 -73.8362 15 -73.8411
16 -73.8296 17 -74.3615 18 -74.3633 19 -74.3467 20 -74.3363
21 -74.3637 22 -74.3579 23 -74.3439 24 -74.3601 25 -74.3286
26 -74.3537 27 -74.3529 28 -74.3568 29 -74.3657 30 -74.3627
31 -74.3587 32 -74.3239 33 -74.3609 34 -74.3501 35 -74.3653
36 -74.3678 37 -74.3624 38 -74.3581 39 -74.3589 40 -74.3653
41 -74.3388 42 -74.3490 43 -74.3470 44 -74.3377 45 -74.3341
46 -74.3544 47 -74.3862 48 -74.3531 49 -73.8470 50 -73.8616
51 -73.8546 52 -73.8723 53 -74.2317 54 -73.8320 55 -73.8488
56 -73.8663 57 -73.8712 58 -73.8535 59 -73.8587 60 -73.8534
61 -73.8696 62 -73.8320 63 -73.8275 64 -73.8709 65 -39.9825
66 -40.1452 67 -39.6521 68 -40.8276 69 -76.9761 70 -77.2484
71 -76.9625 72 -75.9824 73 -95.1054
E-fermi : -0.1871 XC(G=0): -5.1288 alpha+bet : -5.3962
Fermi energy: -0.1871170723
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6526 1.00000
2 -21.6763 1.00000
3 -21.1585 1.00000
4 -20.6736 1.00000
5 -12.6328 1.00000
6 -9.7985 1.00000
7 -9.7803 1.00000
8 -9.5291 1.00000
9 -8.4399 1.00000
10 -7.9710 1.00000
11 -7.9515 1.00000
12 -7.9505 1.00000
13 -7.9469 1.00000
14 -7.9421 1.00000
15 -7.9380 1.00000
16 -7.7379 1.00000
17 -7.3166 1.00000
18 -7.2599 1.00000
19 -7.2154 1.00000
20 -7.0319 1.00000
21 -7.0169 1.00000
22 -7.0138 1.00000
23 -6.9592 1.00000
24 -6.8764 1.00000
25 -6.8741 1.00000
26 -6.8721 1.00000
27 -6.8616 1.00000
28 -6.8563 1.00000
29 -6.8560 1.00000
30 -6.8503 1.00000
31 -6.8464 1.00000
32 -6.6334 1.00000
33 -6.4128 1.00000
34 -6.4086 1.00000
35 -6.3954 1.00000
36 -6.1227 1.00000
37 -6.1196 1.00000
38 -6.1128 1.00000
39 -6.1090 1.00000
40 -6.1076 1.00000
41 -6.1060 1.00000
42 -6.1043 1.00000
43 -6.1032 1.00000
44 -6.1004 1.00000
45 -6.0992 1.00000
46 -6.0975 1.00000
47 -6.0960 1.00000
48 -6.0909 1.00000
49 -6.0900 1.00000
50 -6.0813 1.00000
51 -6.0085 1.00000
52 -6.0051 1.00000
53 -6.0021 1.00000
54 -5.9491 1.00000
55 -5.9458 1.00000
56 -5.9390 1.00000
57 -5.9372 1.00000
58 -5.9346 1.00000
59 -5.9286 1.00000
60 -5.7675 1.00000
61 -5.7586 1.00000
62 -5.7549 1.00000
63 -5.7483 1.00000
64 -5.7401 1.00000
65 -5.7298 1.00000
66 -5.6309 1.00000
67 -5.6278 1.00000
68 -5.6220 1.00000
69 -5.6197 1.00000
70 -5.6153 1.00000
71 -5.6128 1.00000
72 -5.5453 1.00000
73 -5.2967 1.00000
74 -5.2774 1.00000
75 -5.2738 1.00000
76 -5.2716 1.00000
77 -5.2682 1.00000
78 -5.2622 1.00000
79 -5.2426 1.00000
80 -5.1832 1.00000
81 -5.1719 1.00000
82 -5.1598 1.00000
83 -5.1186 1.00000
84 -5.1158 1.00000
85 -5.1126 1.00000
86 -5.1067 1.00000
87 -5.1032 1.00000
88 -5.0884 1.00000
89 -5.0752 1.00000
90 -5.0718 1.00000
91 -5.0691 1.00000
92 -5.0681 1.00000
93 -5.0623 1.00000
94 -5.0563 1.00000
95 -4.7831 1.00000
96 -4.6743 1.00000
97 -4.6641 1.00000
98 -4.6617 1.00000
99 -4.6549 1.00000
100 -4.6489 1.00000
101 -4.6305 1.00000
102 -4.6100 1.00000
103 -4.6096 1.00000
104 -4.6078 1.00000
105 -4.6043 1.00000
106 -4.5997 1.00000
107 -4.5984 1.00000
108 -4.5978 1.00000
109 -4.5927 1.00000
110 -4.5921 1.00000
111 -4.5880 1.00000
112 -4.5774 1.00000
113 -4.5282 1.00000
114 -4.4685 1.00000
115 -4.4656 1.00000
116 -4.4645 1.00000
117 -4.4617 1.00000
118 -4.4573 1.00000
119 -4.3876 1.00000
120 -4.1889 1.00000
121 -4.1867 1.00000
122 -4.1842 1.00000
123 -4.1754 1.00000
124 -4.1714 1.00000
125 -4.1705 1.00000
126 -4.1672 1.00000
127 -4.1644 1.00000
128 -4.1517 1.00000
129 -4.0978 1.00000
130 -4.0926 1.00000
131 -4.0801 1.00000
132 -4.0458 1.00000
133 -4.0270 1.00000
134 -4.0209 1.00000
135 -4.0175 1.00000
136 -4.0128 1.00000
137 -4.0112 1.00000
138 -3.9973 1.00000
139 -3.9125 1.00000
140 -3.8891 1.00000
141 -3.8770 1.00000
142 -3.8754 1.00000
143 -3.8714 1.00000
144 -3.8655 1.00000
145 -3.8580 1.00000
146 -3.8517 1.00000
147 -3.8479 1.00000
148 -3.8319 1.00000
149 -3.7896 1.00000
150 -3.7388 1.00000
151 -3.7377 1.00000
152 -3.6469 1.00000
153 -3.6455 1.00000
154 -3.6419 1.00000
155 -3.6384 1.00000
156 -3.6320 1.00000
157 -3.6147 1.00000
158 -3.5472 1.00000
159 -3.5378 1.00000
160 -3.5349 1.00000
161 -3.4060 1.00000
162 -3.3960 1.00000
163 -3.3888 1.00000
164 -3.3852 1.00000
165 -3.3804 1.00000
166 -3.3787 1.00000
167 -3.3160 1.00000
168 -3.2957 1.00000
169 -3.2942 1.00000
170 -3.2916 1.00000
171 -3.2789 1.00000
172 -3.2761 1.00000
173 -3.2680 1.00000
174 -3.2651 1.00000
175 -3.2202 1.00000
176 -3.2167 1.00000
177 -3.2127 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) -37.83939
E6 (eV) : -20.0177
E8 (eV) : -17.8217
% 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 392461.42854392281.28134************ -228.24623 -158.48154 131.83571
Hartree402776.52614402595.00638************ -193.50884 -136.60312 98.02548
E(xc) -2991.75570 -2991.57267 -3009.96674 -0.11869 -0.16893 0.08969
Local ************************814006.16968 420.55607 298.54768 -224.88818
n-local 305.26284 301.89956 245.07955 0.58943 2.00811 2.10688
augment 3338.12098 3338.58185 3448.31423 -0.29307 -0.99499 -0.67322
Kinetic 9880.11510 9862.56703 10144.76781 0.35661 -3.19129 -5.49444
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.81151 -39.75790 -26.92138 0.02714 0.01915 -0.01298
-------------------------------------------------------------------------------------
Total -66.15126 -66.93032 -1.45175 -0.63758 1.13505 0.98894
in kB -34.27012 -34.67373 -0.75209 -0.33030 0.58802 0.51233
external pressure = -23.23 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)
-----------------------------------------------------------------------------------
10.95999 6.34589 0.05086 -0.001536 0.001206 0.006155
9.57530 8.74805 0.05039 0.000348 0.004427 0.000050
8.19007 6.34661 0.05786 -0.001736 0.004144 0.029125
6.80348 8.74759 0.05801 -0.003009 -0.001935 0.033061
12.34496 3.94525 0.05074 -0.001146 0.002458 -0.003432
10.96075 1.54732 0.05010 0.000904 0.000115 0.012283
9.57643 3.94575 0.05231 -0.002750 0.005198 0.016130
2.64455 1.54652 0.04702 0.002410 0.003416 -0.009830
15.11858 8.74775 0.05845 0.006646 0.000056 0.035540
13.73093 6.34685 0.05503 0.002880 0.007483 0.009051
12.34522 8.74711 0.05484 0.000540 0.004668 0.011801
5.41784 6.34654 0.05513 0.002967 0.003207 0.037237
8.18999 1.54623 0.05189 -0.001021 0.003614 0.013368
6.80429 3.94592 0.05880 0.002969 0.006636 0.027804
5.41671 1.54529 0.05538 0.003125 0.001809 0.008604
4.03080 3.94462 0.05537 0.006141 0.004721 0.005449
12.34600 7.14482 2.35026 -0.002720 -0.003551 -0.046838
10.95947 4.74313 2.35091 -0.012531 -0.003870 -0.034875
9.57257 7.14818 2.34987 -0.001686 -0.003106 -0.036356
13.73494 4.74509 2.34713 -0.019288 -0.004447 -0.066998
10.95953 9.54478 2.35290 -0.001286 -0.007259 -0.038934
4.03333 2.34443 2.35065 -0.012970 -0.011488 -0.062164
8.18969 9.54572 2.34581 -0.000706 -0.010100 -0.033187
12.34682 2.34193 2.34730 -0.021176 -0.016949 -0.054431
8.18264 4.74800 2.35940 0.014145 0.001117 -0.028411
6.79742 7.14050 2.36518 0.004180 0.010364 0.000209
5.41645 4.74608 2.36081 0.005594 -0.002236 -0.052944
15.12197 7.14128 2.36023 -0.001672 0.010465 -0.021145
9.57387 2.34388 2.35101 0.008906 -0.014796 -0.040722
13.73051 9.54295 2.35131 0.000854 0.000846 -0.031057
6.79973 2.34471 2.35354 0.016891 -0.012322 -0.045813
16.50420 9.53518 2.35960 0.001100 -0.009087 -0.014544
5.42050 3.13760 4.61104 0.004760 -0.024206 -0.049823
4.02707 5.53643 4.60888 -0.005788 -0.014744 -0.008312
2.63758 3.13661 4.59576 -0.043252 -0.021742 -0.063367
12.34040 5.53300 4.59849 -0.019030 -0.008498 -0.038108
6.80562 0.74063 4.60600 0.005723 -0.002093 -0.011325
10.95725 7.93509 4.60504 0.002817 -0.002808 -0.018346
4.02767 0.73796 4.60313 -0.005274 -0.002708 -0.016942
13.72977 7.94211 4.60578 -0.006758 0.003433 -0.014273
9.57126 5.53303 4.60941 -0.014958 0.007947 -0.004087
8.19201 3.14154 4.60920 0.011988 -0.005552 -0.022636
6.79523 5.54218 4.63448 0.001293 -0.029046 0.004099
10.95530 3.13754 4.61214 -0.008137 -0.015037 -0.017573
8.18809 7.93917 4.60832 0.000089 -0.006696 0.004785
1.25361 0.73699 4.60140 -0.010516 -0.025426 -0.007752
5.41661 7.91781 4.64717 -0.011344 0.001735 0.025476
9.57553 0.73970 4.60200 0.011947 -0.018255 -0.007269
6.81237 3.90535 6.90586 -0.000702 -0.041716 0.029582
5.41498 1.52178 6.90084 -0.004462 -0.034767 0.034274
4.01017 3.89494 6.86920 -0.035923 -0.032238 -0.013632
8.18488 1.52815 6.91176 0.010039 -0.013435 0.035235
5.39674 6.30459 6.94164 0.031857 -0.007561 -0.036492
15.10474 8.74651 6.89662 -0.010811 -0.007999 0.059761
13.69930 6.33313 6.87575 -0.022558 -0.014328 0.006419
12.33751 8.73427 6.89950 -0.006212 0.000465 0.030055
2.64035 1.52480 6.89952 -0.022639 -0.029185 0.025638
12.33598 3.92560 6.90190 -0.017538 -0.005600 0.035712
10.95660 1.53037 6.90356 -0.005067 -0.004048 0.044104
9.57248 3.92537 6.93116 -0.006928 -0.007544 0.071309
9.57033 8.72744 6.89951 -0.010272 -0.010676 0.033420
8.19921 6.32542 6.91696 -0.003448 0.022723 -0.048696
6.80878 8.73842 6.90304 -0.001051 -0.011629 0.058772
10.95371 6.32719 6.90304 -0.025209 0.000085 0.036879
8.79321 3.22454 9.22770 -0.028997 -0.066496 0.455940
8.33379 5.60955 9.06664 0.062605 0.181442 -0.544026
5.62064 5.13194 9.42445 0.085582 -0.034684 0.170362
5.41627 6.70256 9.48928 0.090198 0.225079 0.303311
8.37455 5.74510 10.05733 -0.199535 -0.237109 0.522954
5.05871 5.89717 9.08125 -0.087390 0.239419 -0.069503
8.80015 3.26564 10.24650 0.407496 -0.096520 -0.615154
6.49221 4.07824 10.30095 -0.288526 0.258684 -0.277286
7.83874 4.40888 10.81743 0.180563 -0.083470 0.272329
-----------------------------------------------------------------------------------
total drift: 0.000517 -0.000116 -0.006636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.6954172373 eV
energy without entropy= -455.6952446040 energy(sigma->0) = -455.69535969
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.789
2 0.375 0.214 7.201 7.789
3 0.375 0.213 7.201 7.789
4 0.375 0.213 7.201 7.789
5 0.375 0.213 7.203 7.790
6 0.375 0.212 7.203 7.790
7 0.375 0.213 7.202 7.790
8 0.374 0.213 7.202 7.789
9 0.375 0.213 7.200 7.789
10 0.374 0.213 7.202 7.789
11 0.375 0.214 7.200 7.789
12 0.376 0.212 7.201 7.789
13 0.375 0.213 7.201 7.789
14 0.375 0.213 7.200 7.789
15 0.375 0.214 7.200 7.789
16 0.375 0.213 7.201 7.789
17 0.366 0.273 7.196 7.834
18 0.365 0.273 7.194 7.832
19 0.365 0.272 7.197 7.834
20 0.365 0.273 7.199 7.837
21 0.366 0.273 7.196 7.835
22 0.366 0.273 7.196 7.835
23 0.365 0.273 7.197 7.835
24 0.365 0.273 7.195 7.833
25 0.364 0.272 7.199 7.835
26 0.365 0.272 7.196 7.833
27 0.365 0.273 7.197 7.835
28 0.365 0.273 7.196 7.834
29 0.365 0.272 7.194 7.831
30 0.366 0.273 7.195 7.834
31 0.366 0.273 7.196 7.835
32 0.364 0.271 7.200 7.835
33 0.366 0.274 7.200 7.840
34 0.366 0.275 7.201 7.842
35 0.366 0.275 7.199 7.840
36 0.366 0.275 7.199 7.840
37 0.365 0.273 7.199 7.838
38 0.365 0.273 7.199 7.837
39 0.365 0.273 7.199 7.837
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.202 7.839
42 0.366 0.273 7.200 7.838
43 0.366 0.274 7.199 7.838
44 0.365 0.273 7.202 7.840
45 0.365 0.272 7.203 7.840
46 0.366 0.273 7.199 7.838
47 0.366 0.275 7.193 7.834
48 0.366 0.273 7.200 7.839
49 0.373 0.216 7.218 7.807
50 0.376 0.216 7.204 7.796
51 0.376 0.215 7.217 7.808
52 0.377 0.218 7.204 7.799
53 0.358 0.245 7.167 7.771
54 0.375 0.214 7.211 7.800
55 0.374 0.213 7.214 7.801
56 0.377 0.216 7.203 7.796
57 0.376 0.217 7.203 7.795
58 0.376 0.215 7.204 7.796
59 0.376 0.216 7.203 7.795
60 0.379 0.221 7.209 7.809
61 0.376 0.216 7.202 7.795
62 0.380 0.220 7.220 7.820
63 0.374 0.213 7.210 7.798
64 0.376 0.217 7.203 7.796
65 1.101 0.598 0.314 2.013
66 1.142 0.660 0.336 2.137
67 1.120 0.713 0.336 2.169
68 1.178 0.632 0.356 2.166
69 0.151 0.632 0.000 0.784
70 0.147 0.641 0.000 0.788
71 0.150 0.634 0.000 0.784
72 0.152 0.630 0.000 0.783
73 0.517 0.675 0.102 1.293
--------------------------------------------------
tot 29.35 21.46 462.29 513.10
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): 5669.618
User time (sec): 4584.056
System time (sec): 1085.562
Elapsed time (sec): 5671.851
Maximum memory used (kb): 202496.
Average memory used (kb): N/A
Minor page faults: 574774
Major page faults: 7
Voluntary context switches: 2907