./iterations/neb0_image05_iter13_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.18 07:20:15
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 10 2.77 7 2.77 11 2.77 5 2.77 2 2.77 17 2.79 19 2.79
18 2.79
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 2.79 19 2.79
21 2.79
3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.79
26 2.80
4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 23 2.79 32 2.79
26 2.80
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 2.79 18 2.79
20 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.79
32 2.80
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 2.79 29 2.79
25 2.80
8 0.158 0.161 0.002- 4 2.77 16 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.79 23 2.79
22 2.80
9 0.908 0.911 0.002- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79
28 2.80
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.79 20 2.79
28 2.80
11 0.658 0.911 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 9 2.77 13 2.77 30 2.79 17 2.79
21 2.79
12 0.158 0.661 0.002- 3 2.77 4 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.79
31 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 15 2.77 7 2.77 12 2.77 16 2.77 31 2.79 25 2.79
27 2.80
15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.79 31 2.79
21 2.79
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 14 2.77 12 2.77 20 2.79 22 2.79
27 2.80
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.79 11 2.79 1 2.79
18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 20 2.78
25 2.78 7 2.79 5 2.79 1 2.79
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 26 2.77
18 2.77 3 2.79 2 2.79 1 2.79
20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77
18 2.78 16 2.79 10 2.79 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.76 19 2.77 23 2.77 30 2.77 22 2.77 17 2.77
31 2.77 11 2.79 15 2.79 2 2.79
22 0.242 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 27 2.77 20 2.77 21 2.77 24 2.77
23 2.77 15 2.79 16 2.79 8 2.80
23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.79 2 2.79 8 2.79
24 0.991 0.244 0.081- 35 2.76 46 2.76 44 2.76 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77
32 2.78 8 2.79 6 2.79 5 2.79
25 0.491 0.494 0.081- 41 2.75 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 43 2.78
18 2.78 14 2.79 3 2.79 7 2.80
26 0.241 0.744 0.081- 45 2.75 28 2.77 27 2.77 25 2.77 47 2.77 32 2.77 43 2.77 19 2.77
23 2.78 12 2.79 3 2.80 4 2.80
27 0.241 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 20 2.77 25 2.77 43 2.77 22 2.77
31 2.77 16 2.80 14 2.80 12 2.80
28 0.992 0.744 0.081- 40 2.76 34 2.77 26 2.77 27 2.77 20 2.77 32 2.77 47 2.77 17 2.77
30 2.78 12 2.79 10 2.80 9 2.80
29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 31 2.77 30 2.77 24 2.77 25 2.77
32 2.78 13 2.79 7 2.79 6 2.79
30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.78 11 2.79 9 2.79 13 2.79
31 0.491 0.244 0.081- 37 2.76 42 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77
30 2.77 15 2.79 14 2.79 13 2.80
32 0.992 0.994 0.081- 46 2.75 48 2.75 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78
47 2.79 9 2.79 4 2.79 6 2.80
33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 43 2.77 42 2.77 37 2.77 34 2.77 39 2.78
35 2.78 51 2.78 49 2.80 50 2.80
34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 43 2.76 28 2.77 33 2.77 35 2.77 40 2.77
36 2.78 55 2.79 51 2.80 53 2.82
35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 39 2.77 34 2.77 44 2.77 46 2.77
51 2.78 33 2.78 58 2.80 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 34 2.78
40 2.78 55 2.78 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 48 2.77 33 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.76 45 2.77 40 2.77 41 2.77 36 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 23 2.76 21 2.76 22 2.76 45 2.77 35 2.77 46 2.77 38 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.77
36 2.78 55 2.79 54 2.79 56 2.80
41 0.575 0.576 0.158- 25 2.75 18 2.76 42 2.76 44 2.77 19 2.77 36 2.77 38 2.77 45 2.78
43 2.78 62 2.80 64 2.80 60 2.83
42 0.575 0.327 0.159- 29 2.76 25 2.76 31 2.76 41 2.76 33 2.77 44 2.77 48 2.77 37 2.77
43 2.77 49 2.80 52 2.81 60 2.82
43 0.324 0.577 0.159- 47 2.75 34 2.76 33 2.77 27 2.77 45 2.77 42 2.77 26 2.77 25 2.78
41 2.78 62 2.80 49 2.81 53 2.82
44 0.825 0.327 0.158- 29 2.76 24 2.76 48 2.77 18 2.77 41 2.77 36 2.77 42 2.77 46 2.77
35 2.77 58 2.79 59 2.81 60 2.82
45 0.325 0.827 0.158- 26 2.75 19 2.76 23 2.77 38 2.77 47 2.77 39 2.77 43 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 35 2.77 39 2.77
47 2.78 57 2.80 59 2.80 63 2.80
47 0.076 0.825 0.159- 43 2.75 34 2.76 26 2.77 28 2.77 45 2.77 40 2.77 46 2.78 32 2.79
48 2.79 54 2.79 63 2.79 53 2.82
48 0.825 0.077 0.158- 32 2.75 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.80 53 2.80 33 2.80 51 2.80
43 2.81
50 0.409 0.158 0.237- 56 2.76 61 2.77 51 2.77 49 2.77 52 2.77 57 2.77 39 2.80 37 2.80
33 2.80
51 0.159 0.407 0.237- 57 2.75 58 2.76 50 2.77 35 2.78 33 2.78 53 2.79 49 2.80 34 2.80
55 2.80
52 0.659 0.159 0.238- 54 2.75 49 2.75 60 2.77 56 2.77 50 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.158 0.659 0.239- 68 2.53 67 2.77 55 2.79 51 2.79 54 2.79 49 2.80 63 2.80 62 2.81
34 2.82 43 2.82 47 2.82
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.79 55 2.79 53 2.79 40 2.79 63 2.79
48 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.79 54 2.79 40 2.79 34 2.79
51 2.80
56 0.658 0.909 0.238- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.159 0.159 0.237- 51 2.75 63 2.75 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- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.77 60 2.77 63 2.77 57 2.77 52 2.77 46 2.80 48 2.80
44 2.81
60 0.659 0.409 0.238- 65 2.56 49 2.76 58 2.76 59 2.77 52 2.77 62 2.77 64 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 62 2.76 63 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.80 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 41 2.80 43 2.80
53 2.81 45 2.81
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 45 2.80 53 2.80
46 2.80
64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81
38 2.81
65 0.624 0.338 0.319- 71 0.94 66 2.40 60 2.56
66 0.461 0.582 0.311- 69 1.10 62 2.25 65 2.40
67 0.246 0.535 0.325- 70 1.07 72 1.47 68 1.56 53 2.77
68 0.145 0.695 0.325- 70 0.97 67 1.56 53 2.53
69 0.459 0.594 0.348- 66 1.10
70 0.145 0.613 0.313- 68 0.97 67 1.07
71 0.633 0.340 0.351- 65 0.94
72 0.365 0.434 0.352- 67 1.47
73 0.474 0.457 0.371-
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)
0.657975120 0.660817020 0.002151210
0.407967090 0.910895190 0.002149700
0.408046370 0.660839800 0.002237420
0.157989750 0.910915570 0.002234800
0.907927170 0.410776790 0.002149530
0.907943060 0.160933680 0.002124830
0.658108620 0.410796470 0.002159130
0.157924600 0.160845030 0.002110320
0.907931850 0.910910920 0.002232280
0.907899990 0.660829860 0.002216100
0.657924320 0.910830490 0.002212760
0.157994070 0.660855650 0.002178770
0.658035410 0.160843000 0.002155120
0.408071550 0.410789820 0.002244860
0.407959650 0.160805650 0.002222200
0.157966950 0.410736310 0.002219350
0.741317420 0.744123030 0.080947460
0.741368000 0.494024290 0.080945690
0.491163060 0.744335260 0.080913300
0.991589700 0.494187830 0.080949630
0.491309310 0.994064530 0.080982570
0.241501780 0.244179070 0.080983900
0.241414360 0.994103210 0.080861840
0.991458480 0.244033060 0.080881520
0.490853160 0.494284290 0.081101890
0.241232480 0.743719470 0.081172230
0.241212970 0.494233070 0.081188700
0.991722150 0.743751630 0.081114720
0.741245990 0.244138600 0.080965060
0.741309120 0.993953170 0.080948500
0.491080500 0.244179080 0.081005490
0.991618760 0.993574600 0.081063780
0.325209400 0.326942650 0.158752490
0.075051000 0.576743910 0.158679530
0.074819270 0.326802010 0.158239170
0.824943230 0.576227400 0.158216680
0.575050400 0.076954080 0.158363750
0.574870390 0.826446780 0.158365130
0.324724260 0.076775330 0.158299630
0.824680530 0.826929750 0.158346000
0.575048360 0.576237340 0.158403440
0.574745300 0.327200250 0.158506650
0.324246210 0.577053800 0.159180310
0.824808730 0.326567360 0.158476190
0.324830280 0.826778900 0.158356670
0.074540490 0.076785720 0.158244940
0.075693510 0.825299090 0.159195420
0.824847930 0.077119280 0.158213910
0.410812890 0.407249420 0.238008580
0.408931680 0.158228590 0.237498400
0.158516440 0.406679980 0.237052840
0.658690230 0.158875040 0.237834000
0.157643650 0.658510100 0.238962980
0.906670300 0.910922630 0.237276280
0.905897650 0.659654980 0.236944550
0.657906480 0.909359750 0.237538840
0.158590930 0.158720350 0.237477920
0.908235790 0.408771710 0.237517060
0.908662600 0.159149100 0.237654010
0.659138690 0.408535600 0.238494790
0.408657060 0.908933050 0.237553160
0.410199350 0.659378760 0.237785240
0.158941400 0.910215360 0.237511860
0.658531330 0.658987180 0.237650560
0.623790090 0.338345550 0.319073830
0.461098700 0.582080070 0.310607490
0.245658390 0.534779020 0.324683860
0.145225870 0.695101880 0.325279870
0.459136470 0.594298870 0.348344750
0.144940910 0.613397810 0.313395350
0.633203970 0.339661600 0.351101620
0.365441130 0.434185480 0.352343960
0.474470120 0.457128430 0.371325010
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)
0.65797512 0.66081702 0.00215121
0.40796709 0.91089519 0.00214970
0.40804637 0.66083980 0.00223742
0.15798975 0.91091557 0.00223480
0.90792717 0.41077679 0.00214953
0.90794306 0.16093368 0.00212483
0.65810862 0.41079647 0.00215913
0.15792460 0.16084503 0.00211032
0.90793185 0.91091092 0.00223228
0.90789999 0.66082986 0.00221610
0.65792432 0.91083049 0.00221276
0.15799407 0.66085565 0.00217877
0.65803541 0.16084300 0.00215512
0.40807155 0.41078982 0.00224486
0.40795965 0.16080565 0.00222220
0.15796695 0.41073631 0.00221935
0.74131742 0.74412303 0.08094746
0.74136800 0.49402429 0.08094569
0.49116306 0.74433526 0.08091330
0.99158970 0.49418783 0.08094963
0.49130931 0.99406453 0.08098257
0.24150178 0.24417907 0.08098390
0.24141436 0.99410321 0.08086184
0.99145848 0.24403306 0.08088152
0.49085316 0.49428429 0.08110189
0.24123248 0.74371947 0.08117223
0.24121297 0.49423307 0.08118870
0.99172215 0.74375163 0.08111472
0.74124599 0.24413860 0.08096506
0.74130912 0.99395317 0.08094850
0.49108050 0.24417908 0.08100549
0.99161876 0.99357460 0.08106378
0.32520940 0.32694265 0.15875249
0.07505100 0.57674391 0.15867953
0.07481927 0.32680201 0.15823917
0.82494323 0.57622740 0.15821668
0.57505040 0.07695408 0.15836375
0.57487039 0.82644678 0.15836513
0.32472426 0.07677533 0.15829963
0.82468053 0.82692975 0.15834600
0.57504836 0.57623734 0.15840344
0.57474530 0.32720025 0.15850665
0.32424621 0.57705380 0.15918031
0.82480873 0.32656736 0.15847619
0.32483028 0.82677890 0.15835667
0.07454049 0.07678572 0.15824494
0.07569351 0.82529909 0.15919542
0.82484793 0.07711928 0.15821391
0.41081289 0.40724942 0.23800858
0.40893168 0.15822859 0.23749840
0.15851644 0.40667998 0.23705284
0.65869023 0.15887504 0.23783400
0.15764365 0.65851010 0.23896298
0.90667030 0.91092263 0.23727628
0.90589765 0.65965498 0.23694455
0.65790648 0.90935975 0.23753884
0.15859093 0.15872035 0.23747792
0.90823579 0.40877171 0.23751706
0.90866260 0.15914910 0.23765401
0.65913869 0.40853560 0.23849479
0.40865706 0.90893305 0.23755316
0.41019935 0.65937876 0.23778524
0.15894140 0.91021536 0.23751186
0.65853133 0.65898718 0.23765056
0.62379009 0.33834555 0.31907383
0.46109870 0.58208007 0.31060749
0.24565839 0.53477902 0.32468386
0.14522587 0.69510188 0.32527987
0.45913647 0.59429887 0.34834475
0.14494091 0.61339781 0.31339535
0.63320397 0.33966160 0.35110162
0.36544113 0.43418548 0.35234396
0.47447012 0.45712843 0.37132501
position of ions in cartesian coordinates (Angst):
10.95810848 6.34485837 0.06249784
9.57259035 8.74599291 0.06245397
8.18730011 6.34507710 0.06500245
6.80122997 8.74618859 0.06492633
12.34321629 3.94408812 0.06244903
10.95840001 1.54521051 0.06173144
9.57361251 3.94427707 0.06272794
2.64253015 1.54435934 0.06130989
15.11573603 8.74614395 0.06485312
13.72907129 6.34498166 0.06438305
12.34348210 8.74537169 0.06428602
5.41508354 6.34522928 0.06329853
8.18719662 1.54433985 0.06261144
6.80144006 3.94421322 0.06521860
5.41442503 1.54398123 0.06456027
4.02825915 3.94369945 0.06447747
12.34391868 7.14472402 2.35171906
10.95806994 4.74339198 2.35166764
9.57165920 7.14676176 2.35072663
13.73315907 4.74496222 2.35178210
10.95764204 9.54454632 2.35273909
4.03109982 2.34449412 2.35277773
8.18729655 9.54491771 2.34923159
12.34498413 2.34309220 2.34980334
8.18207866 4.74588838 2.35620563
6.79729066 7.14084923 2.35824917
5.41405932 4.74539659 2.35872767
15.11807163 7.14115801 2.35657837
9.57148874 2.34410554 2.35223038
13.72874721 9.54347709 2.35174928
6.79815378 2.34449421 2.35340497
16.50180616 9.53984224 2.35509844
5.41795335 3.13915161 4.61214295
4.02923305 5.53762739 4.61002328
2.64112380 3.13780125 4.59722976
12.34034873 5.53266810 4.59657637
6.80211633 0.73887737 4.60084911
10.95489485 7.93515847 4.60088920
4.02578496 0.73716109 4.59898627
13.72719181 7.93979572 4.60033343
9.56984481 5.53276354 4.60200220
8.18596050 3.14162496 4.60500070
6.79375287 5.54060281 4.62457215
10.95487994 3.13554825 4.60411577
8.18456666 7.93834733 4.60064342
1.25208053 0.73726085 4.59739739
5.41420936 7.92413888 4.62501113
9.57251193 0.74046354 4.59649590
6.81220700 3.91021995 6.91472363
5.41091603 1.51923750 6.89990167
4.01186524 3.90475245 6.88695707
8.18354725 1.52544441 6.90965166
5.39819604 6.32270840 6.94245125
15.10181427 8.74625638 6.89344855
13.70035867 6.33370101 6.88381099
12.33513133 8.73125033 6.90107655
2.63813963 1.52395915 6.89930667
12.33552287 3.92483627 6.90044379
10.95648475 1.52807581 6.90442251
9.57249977 3.92256925 6.92884920
9.56936296 8.72715336 6.90149258
8.20307078 6.33104887 6.90823506
6.80789924 8.73946550 6.90029271
10.95413150 6.32728910 6.90432228
8.79149850 3.24863696 9.26986477
8.33888539 5.58886272 9.02389716
5.68810963 5.13469999 9.43284968
5.46336602 6.67404569 9.45016521
8.38486463 5.70618197 10.12025564
5.00728439 5.88956112 9.10489123
8.90316469 3.26127306 10.20034936
6.45849357 4.16884750 10.23644234
7.79446996 4.38913505 10.78788765
--------------------------------------------------------------------------------------------------------
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 4536 (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) : 0.4236631E+04 (-0.2539665E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14247.277496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003767 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64861658
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -408050.76413476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.76984183
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00294977
eigenvalues EBANDS = 2477.54979480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.63080699 eV
energy without entropy = 4236.63375677 energy(sigma->0) = 4236.63179025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4339543E+04 (-0.3935429E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14247.277496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003767 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64861658
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -408050.76413476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.76984183
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00245384
eigenvalues EBANDS = -1861.99386684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.91235871 eV
energy without entropy = -102.90990487 energy(sigma->0) = -102.91154076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3232964E+03 (-0.3026275E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14247.277496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003767 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64861658
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -408050.76413476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.76984183
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01028279
eigenvalues EBANDS = -2185.30296460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.20871984 eV
energy without entropy = -426.21900263 energy(sigma->0) = -426.21214744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.8602881E+01 (-0.8489750E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14247.277496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003767 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64861658
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -408050.76413476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.76984183
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01488982
eigenvalues EBANDS = -2193.91045238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81160059 eV
energy without entropy = -434.82649041 energy(sigma->0) = -434.81656387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.2903386E+00 (-0.2894426E+00)
number of electron 674.0000009 magnetization 69.7948152
augmentation part 188.6610932 magnetization 54.5495523
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14247.277496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99991E+01 rms(broyden)= 0.99987E+01
rms(prec ) = 0.10066E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64861658
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -408050.76413476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.76984183
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01497520
eigenvalues EBANDS = -2194.20087635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10193918 eV
energy without entropy = -435.11691438 energy(sigma->0) = -435.10693091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9711
total energy-change (2. order) : 0.5579594E+02 (-0.1132287E+02)
number of electron 674.0000010 magnetization 66.4178859
augmentation part 198.4947683 magnetization 48.3484945
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.078627 electrons x Angstroem
Tr[quadrupol] -14238.360405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 2.026531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67937E+01 rms(broyden)= 0.67935E+01
rms(prec ) = 0.69894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0593
1.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.67873347
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407318.06840365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.85327821
PAW double counting = 52116.68583692 -50408.10608686
entropy T*S EENTRO = 0.00469636
eigenvalues EBANDS = -2789.93176878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.30599972 eV
energy without entropy = -379.31069607 energy(sigma->0) = -379.30756517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10014
total energy-change (2. order) :-0.1295269E+03 (-0.1687957E+02)
number of electron 674.0000010 magnetization 63.4382272
augmentation part 194.3654919 magnetization 52.5933100
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.632383 electrons x Angstroem
Tr[quadrupol] -14259.193615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.077956 eV
added-field ion interaction -56.684232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91662E+01 rms(broyden)= 0.91659E+01
rms(prec ) = 0.10405E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
1.3910 0.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.89019530
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -408120.94583007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.64564334
PAW double counting = 57308.25790798 -55645.79039297
entropy T*S EENTRO = 0.01035297
eigenvalues EBANDS = -1998.47853618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -508.83294501 eV
energy without entropy = -508.84329798 energy(sigma->0) = -508.83639600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10058
total energy-change (2. order) : 0.8793754E+02 (-0.6903075E+01)
number of electron 674.0000010 magnetization 61.9482583
augmentation part 200.1482031 magnetization 48.7644597
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.396088 electrons x Angstroem
Tr[quadrupol] -14253.151236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057020 eV
added-field ion interaction 35.982741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55651E+01 rms(broyden)= 0.55649E+01
rms(prec ) = 0.70090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8458
1.7280 0.5343 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.57810354
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407605.75100848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.52521907
PAW double counting = 60384.21486177 -58755.10180719
entropy T*S EENTRO = -0.01824522
eigenvalues EBANDS = -2489.92024245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.89540434 eV
energy without entropy = -420.87715912 energy(sigma->0) = -420.88932260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) :-0.5963753E+02 (-0.4556431E+01)
number of electron 674.0000010 magnetization 59.5858240
augmentation part 198.7929905 magnetization 47.0762409
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -2.741094 electrons x Angstroem
Tr[quadrupol] -14244.490721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.219812 eV
added-field ion interaction -13.400108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79727E+01 rms(broyden)= 0.79724E+01
rms(prec ) = 0.11130E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8331
2.1754 0.7300 0.3054 0.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.03246297
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407420.75754366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.14355208
PAW double counting = 61241.13305955 -59619.47514591
entropy T*S EENTRO = -0.01354940
eigenvalues EBANDS = -2677.17347977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -480.53292953 eV
energy without entropy = -480.51938012 energy(sigma->0) = -480.52841306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10489
total energy-change (2. order) : 0.8659102E+02 (-0.4472122E+01)
number of electron 674.0000010 magnetization 57.7357311
augmentation part 201.4920159 magnetization 40.1139363
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.988285 electrons x Angstroem
Tr[quadrupol] -14251.633402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028574 eV
added-field ion interaction 1.882657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43292E+01 rms(broyden)= 0.43289E+01
rms(prec ) = 0.49271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7555
2.3119 0.7471 0.3573 0.2565 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50646679
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407590.30628987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.22574187
PAW double counting = 62377.05314416 -60765.84509869
entropy T*S EENTRO = -0.00113488
eigenvalues EBANDS = -2429.15245441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.94191040 eV
energy without entropy = -393.94077553 energy(sigma->0) = -393.94153211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9641
total energy-change (2. order) : 0.1892703E+02 (-0.8024444E+00)
number of electron 674.0000010 magnetization 56.8964650
augmentation part 201.3970344 magnetization 41.1457621
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.174467 electrons x Angstroem
Tr[quadrupol] -14251.690195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000890 eV
added-field ion interaction -1.229274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23114E+01 rms(broyden)= 0.23113E+01
rms(prec ) = 0.25044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
2.0522 0.7456 0.7456 0.3023 0.3023 0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42221849
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407623.85324286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.74371771
PAW double counting = 62862.39110636 -61254.08921225
entropy T*S EENTRO = 0.00653263
eigenvalues EBANDS = -2370.21371575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.01488105 eV
energy without entropy = -375.02141368 energy(sigma->0) = -375.01705859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) :-0.1151810E+01 (-0.5822047E+00)
number of electron 674.0000010 magnetization 55.9418021
augmentation part 201.1219206 magnetization 40.5187500
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.065510 electrons x Angstroem
Tr[quadrupol] -14250.294778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction -0.657030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19297E+01 rms(broyden)= 0.19296E+01
rms(prec ) = 0.21418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6699
1.9367 0.8470 0.8470 0.4165 0.2681 0.2681 0.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99522803
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407602.16629115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.80576365
PAW double counting = 62212.42901289 -60595.64949800
entropy T*S EENTRO = -0.00647260
eigenvalues EBANDS = -2401.15214867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.16669122 eV
energy without entropy = -376.16021862 energy(sigma->0) = -376.16453369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10117
total energy-change (2. order) :-0.5479951E+00 (-0.2182785E+00)
number of electron 674.0000010 magnetization 54.5716431
augmentation part 200.9337637 magnetization 38.8261585
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.048393 electrons x Angstroem
Tr[quadrupol] -14250.357744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction -0.092188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12447E+01 rms(broyden)= 0.12446E+01
rms(prec ) = 0.12931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6666
1.9718 0.8982 0.8982 0.6567 0.2945 0.2945 0.1059 0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56012716
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407608.47386856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.13125344
PAW double counting = 62044.40825572 -60424.98097250
entropy T*S EENTRO = -0.00924323
eigenvalues EBANDS = -2396.92795294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.71468627 eV
energy without entropy = -376.70544305 energy(sigma->0) = -376.71160520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) :-0.3413741E+01 (-0.9855279E-01)
number of electron 674.0000010 magnetization 51.8742208
augmentation part 200.7746833 magnetization 35.9165305
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.146092 electrons x Angstroem
Tr[quadrupol] -14251.136716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000624 eV
added-field ion interaction 0.157582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11008E+01 rms(broyden)= 0.11007E+01
rms(prec ) = 0.11598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
2.0096 1.0764 1.0764 0.6898 0.1060 0.3011 0.3011 0.2973 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80934060
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407640.61237723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.32900073
PAW double counting = 62119.24914401 -60499.88822816
entropy T*S EENTRO = -0.00824688
eigenvalues EBANDS = -2365.58477543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.12842774 eV
energy without entropy = -380.12018086 energy(sigma->0) = -380.12567878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.5254240E+01 (-0.1371484E+00)
number of electron 674.0000010 magnetization 49.0769236
augmentation part 200.5135872 magnetization 32.9465427
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.235685 electrons x Angstroem
Tr[quadrupol] -14252.671978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001625 eV
added-field ion interaction -0.448973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11048E+01 rms(broyden)= 0.11047E+01
rms(prec ) = 0.12554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7023
1.9791 1.2846 1.2846 0.6410 0.6410 0.1060 0.2822 0.2822 0.3154 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20178522
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407699.32870222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41911943
PAW double counting = 62173.70635625 -60553.62179657
entropy T*S EENTRO = -0.00397716
eigenvalues EBANDS = -2309.33316741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.38266784 eV
energy without entropy = -385.37869068 energy(sigma->0) = -385.38134212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11310
total energy-change (2. order) :-0.4687972E+01 (-0.2062710E+00)
number of electron 674.0000010 magnetization 46.3705469
augmentation part 200.1741920 magnetization 31.4267320
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.148764 electrons x Angstroem
Tr[quadrupol] -14253.701233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000647 eV
added-field ion interaction -0.283391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84783E+00 rms(broyden)= 0.84780E+00
rms(prec ) = 0.89506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
1.8443 1.4679 1.4679 0.9288 0.5569 0.5569 0.1060 0.2923 0.2923 0.2382
0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36834490
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407739.42676208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.93380458
PAW double counting = 62038.67189202 -60416.15459208
entropy T*S EENTRO = -0.00171895
eigenvalues EBANDS = -2274.03932292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.07063989 eV
energy without entropy = -390.06892095 energy(sigma->0) = -390.07006691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10885
total energy-change (2. order) :-0.4360351E+01 (-0.1059957E+00)
number of electron 674.0000010 magnetization 44.9859206
augmentation part 200.0629364 magnetization 30.6222676
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.093974 electrons x Angstroem
Tr[quadrupol] -14254.135703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000258 eV
added-field ion interaction -3.543598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71324E+00 rms(broyden)= 0.71321E+00
rms(prec ) = 0.75062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
1.7620 1.4172 1.4172 1.1562 0.5598 0.5598 0.1060 0.2946 0.2946 0.3085
0.2437 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10852700
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407760.37267355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.97947386
PAW double counting = 61931.50140599 -60307.65549733
entropy T*S EENTRO = -0.00381296
eigenvalues EBANDS = -2252.56612844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.43099083 eV
energy without entropy = -394.42717787 energy(sigma->0) = -394.42971984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) :-0.1244147E+01 (-0.2405541E-01)
number of electron 674.0000010 magnetization 42.5414659
augmentation part 200.0361906 magnetization 28.5023487
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.077370 electrons x Angstroem
Tr[quadrupol] -14254.572646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction -0.147388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61835E+00 rms(broyden)= 0.61834E+00
rms(prec ) = 0.65049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
1.9607 1.9607 1.0290 1.0290 0.7582 0.7582 0.5254 0.1060 0.2900 0.2900
0.2764 0.2261 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50482043
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407766.06805523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.12883715
PAW double counting = 61933.12327645 -60309.41317296
entropy T*S EENTRO = -0.00654577
eigenvalues EBANDS = -2250.52201277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.67513808 eV
energy without entropy = -395.66859231 energy(sigma->0) = -395.67295616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) :-0.2457249E+01 (-0.5436301E-01)
number of electron 674.0000010 magnetization 37.1020672
augmentation part 200.0657095 magnetization 23.8266963
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.115880 electrons x Angstroem
Tr[quadrupol] -14254.873827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction 1.853707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58578E+00 rms(broyden)= 0.58577E+00
rms(prec ) = 0.60338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7856
2.7571 2.1337 1.0723 1.0723 0.7913 0.7913 0.6784 0.1060 0.3333 0.2906
0.2906 0.2589 0.2140 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50569702
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407766.45916260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.40436823
PAW double counting = 61932.88726472 -60309.58033412
entropy T*S EENTRO = -0.01091073
eigenvalues EBANDS = -2252.45702418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.13238706 eV
energy without entropy = -398.12147632 energy(sigma->0) = -398.12875014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12882
total energy-change (2. order) :-0.5184321E+01 (-0.2306184E+00)
number of electron 674.0000010 magnetization 34.4207817
augmentation part 200.1170135 magnetization 23.3823299
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.159653 electrons x Angstroem
Tr[quadrupol] -14255.428939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000746 eV
added-field ion interaction 4.459305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56696E+00 rms(broyden)= 0.56694E+00
rms(prec ) = 0.60045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7678
2.8633 2.1587 1.1158 1.1158 0.8217 0.8217 0.6201 0.1060 0.3776 0.2894
0.2894 0.2734 0.2488 0.2142 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.11094288
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407764.47951677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.94551950
PAW double counting = 61863.89162619 -60240.52182606
entropy T*S EENTRO = -0.01923626
eigenvalues EBANDS = -2258.82193190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.31670780 eV
energy without entropy = -403.29747153 energy(sigma->0) = -403.31029571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11611
total energy-change (2. order) :-0.2337497E+01 (-0.6003496E-01)
number of electron 674.0000010 magnetization 29.9966785
augmentation part 200.0813636 magnetization 19.9624108
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.207300 electrons x Angstroem
Tr[quadrupol] -14255.146997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001257 eV
added-field ion interaction -2.250416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51637E+00 rms(broyden)= 0.51636E+00
rms(prec ) = 0.54835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7948
3.1519 2.1364 1.2410 1.2410 0.8932 0.8932 0.5584 0.4659 0.4659 0.1060
0.2915 0.2915 0.3091 0.2516 0.2121 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40071039
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407760.61593582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.19715386
PAW double counting = 61831.26797145 -60207.77262506
entropy T*S EENTRO = -0.01174344
eigenvalues EBANDS = -2256.69745085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.65420485 eV
energy without entropy = -405.64246141 energy(sigma->0) = -405.65029037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12539
total energy-change (2. order) :-0.3284944E+01 (-0.1172044E+00)
number of electron 674.0000010 magnetization 23.1157839
augmentation part 200.0172617 magnetization 14.5347949
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.204135 electrons x Angstroem
Tr[quadrupol] -14255.118944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001219 eV
added-field ion interaction -5.870420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44384E+00 rms(broyden)= 0.44383E+00
rms(prec ) = 0.45867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
5.6689 2.0219 1.5499 1.5499 0.9264 0.9264 0.6898 0.5968 0.5968 0.1060
0.3234 0.2915 0.2915 0.2612 0.2346 0.2067 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.78074369
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407752.19928194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.48915868
PAW double counting = 61808.67666422 -60185.42074661
entropy T*S EENTRO = -0.01230343
eigenvalues EBANDS = -2261.83109801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93914877 eV
energy without entropy = -408.92684534 energy(sigma->0) = -408.93504763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13595
total energy-change (2. order) :-0.2996252E+01 (-0.1934683E+00)
number of electron 674.0000010 magnetization 21.3194737
augmentation part 200.0074301 magnetization 16.2379876
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.166173 electrons x Angstroem
Tr[quadrupol] -14255.231039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000808 eV
added-field ion interaction -5.274547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63422E+00 rms(broyden)= 0.63420E+00
rms(prec ) = 0.67195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
5.9512 2.0250 1.5956 1.5956 0.9322 0.9322 0.6901 0.6100 0.6100 0.1060
0.2917 0.2917 0.3231 0.2652 0.2360 0.2109 0.2065 0.0956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.37702873
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407731.44609986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.96350726
PAW double counting = 61784.98498705 -60162.65080425
entropy T*S EENTRO = -0.02496653
eigenvalues EBANDS = -2282.71676785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93540082 eV
energy without entropy = -411.91043430 energy(sigma->0) = -411.92707865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.1052312E+01 (-0.1325329E-01)
number of electron 674.0000010 magnetization 22.3262718
augmentation part 199.9974857 magnetization 18.1396270
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.170380 electrons x Angstroem
Tr[quadrupol] -14255.127126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000849 eV
added-field ion interaction -5.916410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57059E+00 rms(broyden)= 0.57059E+00
rms(prec ) = 0.58784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
5.9945 1.9920 1.5392 1.5392 0.9226 0.9226 0.4277 0.7164 0.6014 0.6014
0.1060 0.3268 0.2914 0.2914 0.2678 0.2436 0.2123 0.2062 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.73512399
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407723.36841778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.85142687
PAW double counting = 61775.92938854 -60153.90706787
entropy T*S EENTRO = -0.01912034
eigenvalues EBANDS = -2289.78676081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98771277 eV
energy without entropy = -412.96859243 energy(sigma->0) = -412.98133932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) : 0.4647629E-01 (-0.4239627E-02)
number of electron 674.0000010 magnetization 23.7649748
augmentation part 200.0120327 magnetization 18.9693901
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.170295 electrons x Angstroem
Tr[quadrupol] -14255.232782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000848 eV
added-field ion interaction -6.421573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57191E+00 rms(broyden)= 0.57191E+00
rms(prec ) = 0.59523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
5.8650 1.9854 1.5292 1.5292 1.0755 0.9220 0.9220 0.7259 0.6034 0.6034
0.1060 0.3262 0.2911 0.2911 0.2753 0.2365 0.2156 0.2059 0.1932 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.22996160
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407729.69904109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.91776345
PAW double counting = 61788.79811628 -60166.70515587
entropy T*S EENTRO = -0.02537566
eigenvalues EBANDS = -2283.03521981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.94123648 eV
energy without entropy = -412.91586082 energy(sigma->0) = -412.93277793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) : 0.4269720E+00 (-0.4296738E-02)
number of electron 674.0000010 magnetization 24.9669325
augmentation part 200.0059777 magnetization 19.3730558
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.172443 electrons x Angstroem
Tr[quadrupol] -14255.368419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000870 eV
added-field ion interaction -6.502558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54900E+00 rms(broyden)= 0.54900E+00
rms(prec ) = 0.57125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9285
5.7705 2.1014 2.0024 1.5387 1.5387 0.9208 0.9208 0.7204 0.6010 0.6010
0.1060 0.3355 0.3355 0.3226 0.2917 0.2917 0.2637 0.2443 0.2112 0.2065
0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.14895491
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407737.50980166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35849649
PAW double counting = 61805.68737899 -60183.55537388
entropy T*S EENTRO = -0.02973295
eigenvalues EBANDS = -2275.19190102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.51426449 eV
energy without entropy = -412.48453154 energy(sigma->0) = -412.50435351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10373
total energy-change (2. order) : 0.1369720E+00 (-0.2150537E-02)
number of electron 674.0000010 magnetization 27.5044068
augmentation part 200.0037050 magnetization 21.2110999
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.176917 electrons x Angstroem
Tr[quadrupol] -14255.439241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000916 eV
added-field ion interaction -6.671272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52824E+00 rms(broyden)= 0.52823E+00
rms(prec ) = 0.54944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9834
5.9154 3.4912 2.0310 1.5598 1.5598 0.9193 0.9193 0.7019 0.5663 0.5663
0.5381 0.5381 0.1060 0.3238 0.2912 0.2912 0.2666 0.2456 0.2171 0.2058
0.2058 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.98019554
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407742.33941218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.53184506
PAW double counting = 61815.43152502 -60193.27469866
entropy T*S EENTRO = -0.02941246
eigenvalues EBANDS = -2270.25504937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37729245 eV
energy without entropy = -412.34787998 energy(sigma->0) = -412.36748829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) : 0.2047656E+00 (-0.5107762E-02)
number of electron 674.0000010 magnetization 31.7603082
augmentation part 200.0162408 magnetization 23.9731791
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.189786 electrons x Angstroem
Tr[quadrupol] -14255.493841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001054 eV
added-field ion interaction -7.156538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49194E+00 rms(broyden)= 0.49193E+00
rms(prec ) = 0.51145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
6.4494 5.6226 2.0248 1.6028 1.6028 0.9129 0.9129 0.7756 0.7756 0.6824
0.6048 0.6048 0.1060 0.2911 0.2911 0.3408 0.3118 0.2507 0.2507 0.2106
0.2065 0.1801 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.49479120
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407748.09979885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89303454
PAW double counting = 61831.01815231 -60208.87785074
entropy T*S EENTRO = -0.01950380
eigenvalues EBANDS = -2264.15906616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.17252689 eV
energy without entropy = -412.15302308 energy(sigma->0) = -412.16602562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14518
total energy-change (2. order) :-0.1949698E+00 (-0.2282963E-01)
number of electron 674.0000010 magnetization 37.1035975
augmentation part 200.0813564 magnetization 27.6586718
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.209364 electrons x Angstroem
Tr[quadrupol] -14255.233735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001282 eV
added-field ion interaction -7.894807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57544E+00 rms(broyden)= 0.57543E+00
rms(prec ) = 0.58846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
7.3771 6.1497 1.9994 1.6285 1.6285 0.9282 0.9282 0.8190 0.8190 0.6583
0.6129 0.6129 0.1060 0.3384 0.2910 0.2910 0.3113 0.2500 0.2500 0.2106
0.2050 0.1906 0.1766 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.75629350
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407739.21141155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17760671
PAW double counting = 61855.73271488 -60234.06458666
entropy T*S EENTRO = -0.01021915
eigenvalues EBANDS = -2272.32560901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.36749664 eV
energy without entropy = -412.35727750 energy(sigma->0) = -412.36409026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12904
total energy-change (2. order) : 0.5444546E+00 (-0.1075705E-01)
number of electron 674.0000010 magnetization 27.4516897
augmentation part 200.0726263 magnetization 17.2399419
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.213924 electrons x Angstroem
Tr[quadrupol] -14255.204864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001339 eV
added-field ion interaction -8.066753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85898E+00 rms(broyden)= 0.85897E+00
rms(prec ) = 0.86919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
8.1494 3.4914 2.0752 1.5969 1.5969 0.8410 0.9442 0.9442 0.7772 0.7772
0.7488 0.5973 0.5973 0.1060 0.3979 0.2913 0.2913 0.3337 0.2922 0.2538
0.2486 0.2106 0.2067 0.1796 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.58429143
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407740.79246675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.17523038
PAW double counting = 61906.11574980 -60284.87652602
entropy T*S EENTRO = 0.00325645
eigenvalues EBANDS = -2270.61029193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.82304202 eV
energy without entropy = -411.82629846 energy(sigma->0) = -411.82412750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14976
total energy-change (2. order) :-0.1706137E+01 (-0.4066071E-01)
number of electron 674.0000010 magnetization 23.6511209
augmentation part 200.1043194 magnetization 15.3063836
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.198947 electrons x Angstroem
Tr[quadrupol] -14254.796550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001158 eV
added-field ion interaction -7.501981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47098E+00 rms(broyden)= 0.47097E+00
rms(prec ) = 0.48435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
9.7734 2.1103 2.1103 2.1035 1.6957 1.6957 0.9845 0.9845 0.8788 0.8788
0.6070 0.6070 0.5783 0.5783 0.1060 0.3673 0.2912 0.2912 0.3132 0.2861
0.2501 0.2501 0.2106 0.2067 0.1793 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.14924379
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407715.64953090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86804123
PAW double counting = 61799.14049290 -60177.41359103
entropy T*S EENTRO = -0.01138769
eigenvalues EBANDS = -2296.19016215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52917923 eV
energy without entropy = -413.51779154 energy(sigma->0) = -413.52538333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14170
total energy-change (2. order) :-0.7492922E+00 (-0.2096670E-01)
number of electron 674.0000010 magnetization 19.9034859
augmentation part 200.0773226 magnetization 12.9117901
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.171071 electrons x Angstroem
Tr[quadrupol] -14254.063322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000856 eV
added-field ion interaction -6.450839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45911E+00 rms(broyden)= 0.45910E+00
rms(prec ) = 0.47165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
11.1549 2.2195 2.2195 2.1065 1.7614 1.7614 1.0211 1.0211 0.8999 0.8999
0.6130 0.6130 0.5507 0.5507 0.4244 0.1060 0.2911 0.2911 0.3179 0.3179
0.2547 0.2547 0.2433 0.2106 0.2067 0.1793 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.20068848
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407685.22034896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89133328
PAW double counting = 61761.09050749 -60139.39052213
entropy T*S EENTRO = -0.02316617
eigenvalues EBANDS = -2327.40467802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.27847140 eV
energy without entropy = -414.25530524 energy(sigma->0) = -414.27074935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13139
total energy-change (2. order) :-0.5360818E+00 (-0.1083170E-01)
number of electron 674.0000010 magnetization 14.4868483
augmentation part 200.0617152 magnetization 9.3851497
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.137208 electrons x Angstroem
Tr[quadrupol] -14253.345087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction -3.945778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49980E+00 rms(broyden)= 0.49979E+00
rms(prec ) = 0.50629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
13.7912 2.1385 2.1385 2.1126 1.7960 1.7960 1.1419 1.1419 0.8468 0.8468
0.6318 0.6318 0.5700 0.5700 0.5706 0.1060 0.2911 0.2911 0.3520 0.3235
0.2817 0.2544 0.2478 0.2107 0.2066 0.1793 0.1729 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70605409
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407655.04000448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02597086
PAW double counting = 61739.64192838 -60118.12859860
entropy T*S EENTRO = -0.02967383
eigenvalues EBANDS = -2359.56794422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81455316 eV
energy without entropy = -414.78487933 energy(sigma->0) = -414.80466189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13406
total energy-change (2. order) :-0.7272806E+00 (-0.1397286E-01)
number of electron 674.0000010 magnetization 8.2659260
augmentation part 200.0817571 magnetization 5.6171353
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.105230 electrons x Angstroem
Tr[quadrupol] -14252.589047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction -2.084256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52393E+00 rms(broyden)= 0.52392E+00
rms(prec ) = 0.52838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
17.1404 1.9064 1.9064 2.0902 1.8119 1.8119 1.2814 1.2814 0.8431 0.8431
0.6727 0.6727 0.5809 0.5809 0.5938 0.1060 0.3481 0.3481 0.2913 0.2913
0.3030 0.2750 0.2483 0.2483 0.2105 0.2067 0.1800 0.1735 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56780275
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407620.15596166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95642229
PAW double counting = 61712.38967551 -60091.11642079
entropy T*S EENTRO = -0.00144980
eigenvalues EBANDS = -2395.75961668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54183376 eV
energy without entropy = -415.54038397 energy(sigma->0) = -415.54135050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13048
total energy-change (2. order) :-0.5664727E+00 (-0.1138350E-01)
number of electron 674.0000010 magnetization 7.2299573
augmentation part 200.1268039 magnetization 5.8306454
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.082923 electrons x Angstroem
Tr[quadrupol] -14251.911334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -0.900202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28291E+00 rms(broyden)= 0.28290E+00
rms(prec ) = 0.28683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
17.4912 1.8807 1.8807 2.0786 1.8213 1.8213 1.2975 1.2975 0.8398 0.8398
0.6570 0.6570 0.5813 0.5660 0.5660 0.1060 0.3444 0.3444 0.2916 0.2916
0.3030 0.2821 0.2445 0.2445 0.2086 0.2086 0.2031 0.1761 0.1761 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.75197995
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407588.76808353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11870239
PAW double counting = 61687.22738178 -60066.12270125
entropy T*S EENTRO = 0.01684581
eigenvalues EBANDS = -2427.91014623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10830647 eV
energy without entropy = -416.12515227 energy(sigma->0) = -416.11392174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10337
total energy-change (2. order) :-0.1500093E+00 (-0.7173952E-03)
number of electron 674.0000010 magnetization 6.5387263
augmentation part 200.1267131 magnetization 5.2551768
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.082949 electrons x Angstroem
Tr[quadrupol] -14251.772198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -0.652993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22226E+00 rms(broyden)= 0.22225E+00
rms(prec ) = 0.22520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
17.8420 1.8847 1.8847 2.0198 1.8047 1.8047 1.3246 1.3246 0.8283 0.8283
0.6260 0.6260 0.6446 0.6446 0.5848 0.5848 0.5807 0.1060 0.3496 0.2912
0.2912 0.3250 0.3010 0.2642 0.2489 0.2489 0.2106 0.2067 0.1794 0.1728
0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99918900
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407583.79039965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94274708
PAW double counting = 61688.29362805 -60067.19798561
entropy T*S EENTRO = 0.01482730
eigenvalues EBANDS = -2433.09803655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25831576 eV
energy without entropy = -416.27314306 energy(sigma->0) = -416.26325820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10465
total energy-change (2. order) :-0.9631259E-01 (-0.6570051E-03)
number of electron 674.0000010 magnetization 4.1113352
augmentation part 200.1398733 magnetization 2.9448427
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.059051 electrons x Angstroem
Tr[quadrupol] -14251.431923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -2.755258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18808E+00 rms(broyden)= 0.18808E+00
rms(prec ) = 0.19281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
19.7211 2.0495 2.0495 1.8207 1.8207 1.5454 1.5454 1.5078 1.0265 1.0265
0.7963 0.7963 0.6893 0.6893 0.5983 0.5983 0.6078 0.1060 0.4005 0.3565
0.2912 0.2912 0.3166 0.2935 0.2574 0.2495 0.2495 0.2106 0.2067 0.1793
0.1727 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.89702278
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407575.76567098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81359482
PAW double counting = 61701.92745822 -60080.94693218
entropy T*S EENTRO = 0.01238612
eigenvalues EBANDS = -2438.87020175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35462836 eV
energy without entropy = -416.36701447 energy(sigma->0) = -416.35875706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12748
total energy-change (2. order) :-0.2369639E+00 (-0.2945108E-02)
number of electron 674.0000010 magnetization 2.2479121
augmentation part 200.1842476 magnetization 1.5574327
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.034339 electrons x Angstroem
Tr[quadrupol] -14250.606213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -2.114525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10175E+00 rms(broyden)= 0.10174E+00
rms(prec ) = 0.10359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
20.7915 2.3342 2.3342 2.0176 2.0176 1.5143 1.5143 1.3085 1.0286 1.0286
0.8146 0.8146 0.7177 0.7177 0.5861 0.5861 0.6124 0.5230 0.1060 0.3755
0.2912 0.2912 0.3306 0.3148 0.2953 0.2581 0.2488 0.2488 0.2106 0.2067
0.1793 0.1727 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.53782340
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407547.61606381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40607507
PAW double counting = 61738.87249579 -60118.33842642
entropy T*S EENTRO = 0.00431898
eigenvalues EBANDS = -2467.03552987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59159225 eV
energy without entropy = -416.59591123 energy(sigma->0) = -416.59303191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11820
total energy-change (2. order) :-0.1301970E+00 (-0.1628060E-02)
number of electron 674.0000010 magnetization 1.7141777
augmentation part 200.1972339 magnetization 1.4576519
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.017865 electrons x Angstroem
Tr[quadrupol] -14249.952337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.206696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93226E-01 rms(broyden)= 0.93221E-01
rms(prec ) = 0.97754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
20.9746 2.3561 2.3561 2.0669 2.0669 1.5087 1.5087 1.2991 1.0481 1.0481
0.8462 0.8462 0.7086 0.7086 0.6213 0.5899 0.5899 0.4964 0.4346 0.1060
0.3511 0.2912 0.2912 0.3194 0.2970 0.2616 0.2504 0.2504 0.2512 0.2106
0.2067 0.1793 0.1727 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44567776
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407526.75139730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18750719
PAW double counting = 61750.89456291 -60130.44349484
entropy T*S EENTRO = 0.00010651
eigenvalues EBANDS = -2488.63246613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72178928 eV
energy without entropy = -416.72189579 energy(sigma->0) = -416.72182478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10619
total energy-change (2. order) :-0.4298510E-01 (-0.4328774E-03)
number of electron 674.0000010 magnetization 1.2939615
augmentation part 200.1936644 magnetization 1.1674493
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.013076 electrons x Angstroem
Tr[quadrupol] -14249.727658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.883203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80491E-01 rms(broyden)= 0.80489E-01
rms(prec ) = 0.83582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
21.3107 2.3590 2.3590 2.1595 2.1595 1.5065 1.5065 1.2998 1.0818 1.0818
0.8934 0.8934 0.7172 0.7172 0.6206 0.6206 0.6401 0.5457 0.5457 0.1060
0.3684 0.2912 0.2912 0.3304 0.3106 0.2930 0.2578 0.2490 0.2490 0.2106
0.2067 0.1793 0.1727 0.1727 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76917524
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407519.84697859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13588459
PAW double counting = 61748.45939893 -60127.91248305
entropy T*S EENTRO = -0.00039669
eigenvalues EBANDS = -2495.94708944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76477438 eV
energy without entropy = -416.76437769 energy(sigma->0) = -416.76464215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.6217308E-01 (-0.4522029E-03)
number of electron 674.0000010 magnetization 0.3865094
augmentation part 200.1912974 magnetization 0.3671160
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.011329 electrons x Angstroem
Tr[quadrupol] -14249.475774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.731415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74922E-01 rms(broyden)= 0.74921E-01
rms(prec ) = 0.78013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
22.6471 2.8293 2.8293 1.8057 1.8057 1.5239 1.5239 1.4007 1.4007 0.9517
0.9517 0.8037 0.8037 0.7738 0.7738 0.6613 0.6613 0.6288 0.6288 0.4098
0.1060 0.3547 0.2912 0.2912 0.3182 0.3051 0.2923 0.2575 0.2490 0.2490
0.2106 0.2067 0.1793 0.1727 0.1727 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92096473
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407512.07228797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07165581
PAW double counting = 61742.78981214 -60122.09255082
entropy T*S EENTRO = -0.00068066
eigenvalues EBANDS = -2504.02157531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82694746 eV
energy without entropy = -416.82626681 energy(sigma->0) = -416.82672058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11722
total energy-change (2. order) :-0.7692745E-01 (-0.1026450E-02)
number of electron 674.0000010 magnetization -0.4947277
augmentation part 200.1944557 magnetization -0.2975928
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.007397 electrons x Angstroem
Tr[quadrupol] -14249.002649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.455465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70628E-01 rms(broyden)= 0.70626E-01
rms(prec ) = 0.75765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
23.8694 3.0467 3.0467 1.5348 1.5348 1.8080 1.6405 1.6405 1.5676 1.0500
1.0500 0.8123 0.8123 0.7486 0.7486 0.6377 0.6377 0.6394 0.6394 0.5252
0.1060 0.3693 0.2912 0.2912 0.3424 0.3133 0.2958 0.2730 0.2586 0.2487
0.2487 0.2106 0.2067 0.1793 0.1727 0.1727 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19691689
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407497.13117854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97928461
PAW double counting = 61729.20929835 -60108.27434581
entropy T*S EENTRO = -0.00020650
eigenvalues EBANDS = -2519.46135855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90387491 eV
energy without entropy = -416.90366842 energy(sigma->0) = -416.90380608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11416
total energy-change (2. order) :-0.2973763E-01 (-0.6962813E-03)
number of electron 674.0000010 magnetization -0.9628095
augmentation part 200.1942388 magnetization -0.5871919
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.011218 electrons x Angstroem
Tr[quadrupol] -14248.659451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.657296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67015E-01 rms(broyden)= 0.67014E-01
rms(prec ) = 0.70212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
24.4289 3.8817 2.3035 2.3035 1.5356 1.5356 1.6333 1.6333 1.6471 1.1259
1.1259 0.8200 0.8200 0.7762 0.7762 0.6448 0.6448 0.6228 0.6228 0.6195
0.4189 0.1060 0.3631 0.2912 0.2912 0.3214 0.3104 0.2978 0.2490 0.2490
0.2605 0.2568 0.2106 0.2067 0.1793 0.1727 0.1727 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99508370
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407486.57199635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93335869
PAW double counting = 61721.61669719 -60100.55893270
entropy T*S EENTRO = 0.00100806
eigenvalues EBANDS = -2529.92654576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93361254 eV
energy without entropy = -416.93462060 energy(sigma->0) = -416.93394856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11452
total energy-change (2. order) :-0.6637760E-01 (-0.6437473E-03)
number of electron 674.0000010 magnetization -0.7919510
augmentation part 200.1907590 magnetization -0.3519092
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.026938 electrons x Angstroem
Tr[quadrupol] -14248.354282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.417677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60783E-01 rms(broyden)= 0.60782E-01
rms(prec ) = 0.62255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
24.6273 4.5506 2.3887 2.3887 1.5343 1.5343 1.6995 1.6995 1.6986 1.1016
1.1016 0.8842 0.8842 0.7728 0.7728 0.6630 0.6630 0.6484 0.6484 0.6319
0.5303 0.1060 0.3817 0.3471 0.2912 0.2912 0.3228 0.2974 0.2974 0.2485
0.2485 0.2571 0.2571 0.2106 0.2067 0.1793 0.1727 0.1727 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23468457
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407477.98784823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86378884
PAW double counting = 61719.12785208 -60097.99168511
entropy T*S EENTRO = 0.00186995
eigenvalues EBANDS = -2537.82636685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99999014 eV
energy without entropy = -417.00186009 energy(sigma->0) = -417.00061346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11757
total energy-change (2. order) :-0.9513304E-01 (-0.6590021E-03)
number of electron 674.0000010 magnetization -0.5653186
augmentation part 200.1866600 magnetization -0.2188602
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.040442 electrons x Angstroem
Tr[quadrupol] -14248.181306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -2.007663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48292E-01 rms(broyden)= 0.48291E-01
rms(prec ) = 0.50103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
24.6504 5.0881 2.4544 2.4544 1.8634 1.7130 1.7130 1.5340 1.5340 1.0686
1.0686 0.9463 0.9463 0.7870 0.7870 0.7671 0.7671 0.6226 0.6226 0.6187
0.5423 0.4384 0.1060 0.3600 0.2912 0.2912 0.3421 0.3085 0.3085 0.2919
0.2067 0.2106 0.2572 0.2488 0.2488 0.2499 0.1793 0.1727 0.1727 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.64467280
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407473.57587634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78140675
PAW double counting = 61716.50922882 -60095.32298606
entropy T*S EENTRO = 0.00169900
eigenvalues EBANDS = -2541.71098277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09512318 eV
energy without entropy = -417.09682218 energy(sigma->0) = -417.09568952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) :-0.6356190E-01 (-0.4204792E-03)
number of electron 674.0000010 magnetization -0.6518377
augmentation part 200.1855276 magnetization -0.4019028
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.051470 electrons x Angstroem
Tr[quadrupol] -14248.083022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -2.401534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38671E-01 rms(broyden)= 0.38671E-01
rms(prec ) = 0.40745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
24.7551 5.9483 2.5966 2.5966 2.0225 1.5337 1.5337 1.7110 1.7110 1.0978
1.0978 0.9957 0.9957 0.8024 0.8024 0.8251 0.8251 0.6284 0.6284 0.6243
0.5571 0.5571 0.1060 0.3944 0.3650 0.2912 0.2912 0.3257 0.3157 0.2968
0.2802 0.2067 0.2106 0.2566 0.2485 0.2485 0.2501 0.1793 0.1727 0.1727
0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25077150
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407470.98720959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72021807
PAW double counting = 61717.14426035 -60095.99586883
entropy T*S EENTRO = 0.00114761
eigenvalues EBANDS = -2543.86971881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15868508 eV
energy without entropy = -417.15983269 energy(sigma->0) = -417.15906762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) :-0.6277211E-01 (-0.3684088E-03)
number of electron 674.0000010 magnetization -0.5983831
augmentation part 200.1892737 magnetization -0.3676423
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.062695 electrons x Angstroem
Tr[quadrupol] -14247.977883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction -2.738237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34219E-01 rms(broyden)= 0.34218E-01
rms(prec ) = 0.34928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
24.7740 7.3937 2.7859 2.7859 1.5340 1.5340 1.8984 1.6651 1.6651 1.3811
1.0526 0.9516 0.9516 0.9218 0.9218 0.7901 0.7901 0.6347 0.6347 0.6639
0.6073 0.6073 0.4697 0.1060 0.3798 0.3541 0.2912 0.2912 0.3177 0.3106
0.2954 0.2067 0.2106 0.2698 0.2572 0.2487 0.2487 0.2478 0.1793 0.1727
0.1727 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.91403072
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.73293106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64082497
PAW double counting = 61718.99918888 -60097.96496952
entropy T*S EENTRO = 0.00084930
eigenvalues EBANDS = -2546.65616511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22145719 eV
energy without entropy = -417.22230649 energy(sigma->0) = -417.22174029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11679
total energy-change (2. order) :-0.7449397E-01 (-0.3688646E-03)
number of electron 674.0000010 magnetization -0.4139947
augmentation part 200.1908067 magnetization -0.2175081
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.072628 electrons x Angstroem
Tr[quadrupol] -14247.909742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction -2.955392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28634E-01 rms(broyden)= 0.28634E-01
rms(prec ) = 0.29251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
24.6699 9.1355 2.8596 2.8596 1.5343 1.5343 1.8733 1.8733 1.6487 1.6487
0.9740 0.9740 0.7937 0.7937 0.8912 0.8912 0.8843 0.8843 0.6899 0.6374
0.6374 0.5602 0.5602 0.1060 0.4157 0.3655 0.2912 0.2912 0.3420 0.3173
0.3035 0.2966 0.2067 0.2106 0.2659 0.2580 0.2490 0.2490 0.2458 0.1793
0.1727 0.1727 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.69683685
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407465.68212567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56266175
PAW double counting = 61719.24612057 -60098.25303508
entropy T*S EENTRO = 0.00049018
eigenvalues EBANDS = -2548.44461438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29595116 eV
energy without entropy = -417.29644134 energy(sigma->0) = -417.29611455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11473
total energy-change (2. order) :-0.7064071E-01 (-0.2571283E-03)
number of electron 674.0000010 magnetization -0.3284314
augmentation part 200.1894972 magnetization -0.1822039
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.081937 electrons x Angstroem
Tr[quadrupol] -14247.880183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -3.089717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17068E-01 rms(broyden)= 0.17067E-01
rms(prec ) = 0.17493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
24.5240 10.2626 2.9406 2.9406 1.9933 1.9933 1.5345 1.5345 1.6357 1.6357
0.9828 0.9828 0.7956 0.7956 0.8827 0.8827 0.8844 0.8771 0.8771 0.6384
0.6384 0.5617 0.5617 0.4954 0.1060 0.3711 0.3711 0.2912 0.2912 0.3304
0.3140 0.2999 0.2944 0.2067 0.2106 0.2600 0.2600 0.2490 0.2490 0.2457
0.1793 0.1727 0.1727 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56246943
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407464.95495476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49873673
PAW double counting = 61719.72481973 -60098.73017708
entropy T*S EENTRO = 0.00028307
eigenvalues EBANDS = -2549.04548360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36659187 eV
energy without entropy = -417.36687493 energy(sigma->0) = -417.36668622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10830
total energy-change (2. order) :-0.3465608E-01 (-0.6918098E-04)
number of electron 674.0000010 magnetization -0.3501903
augmentation part 200.1880667 magnetization -0.2367627
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.088722 electrons x Angstroem
Tr[quadrupol] -14247.890593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction -3.080842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12773E-01 rms(broyden)= 0.12773E-01
rms(prec ) = 0.13500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
24.1440 10.6622 2.5594 2.5594 1.5144 1.5144 2.0579 1.6965 1.6965 0.8702
0.8702 0.9321 0.9321 0.7308 0.7308 0.7137 0.7137 0.5113 0.5113 0.4408
0.4408 0.4032 0.1499 0.3525 0.3556 0.1640 0.1725 0.1745 0.1789 0.2063
0.2063 0.3149 0.3149 0.3001 0.3001 0.2438 0.2462 0.2529 0.2596 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57131057
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407465.24775313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46915915
PAW double counting = 61719.55115942 -60098.55502190
entropy T*S EENTRO = 0.00016372
eigenvalues EBANDS = -2548.76798040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40124794 eV
energy without entropy = -417.40141166 energy(sigma->0) = -417.40130252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9809
total energy-change (2. order) :-0.1188758E-01 (-0.1768727E-04)
number of electron 674.0000010 magnetization -0.2426522
augmentation part 200.1883750 magnetization -0.1299501
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.091927 electrons x Angstroem
Tr[quadrupol] -14247.896551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction -2.917868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13579E-01 rms(broyden)= 0.13579E-01
rms(prec ) = 0.14536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
24.0392 11.2338 2.5400 2.5400 2.2270 1.5144 1.5144 1.6531 1.6531 0.8920
0.8920 1.0218 1.0218 0.7818 0.7818 0.7489 0.7489 0.6091 0.6091 0.5233
0.4083 0.4083 0.3676 0.3554 0.1506 0.3344 0.1640 0.1726 0.1744 0.1790
0.3116 0.3116 0.3020 0.2057 0.2070 0.2690 0.2438 0.2461 0.2529 0.2571
0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.73426830
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407465.11603560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45738695
PAW double counting = 61719.12490366 -60098.12860282
entropy T*S EENTRO = 0.00010687
eigenvalues EBANDS = -2549.06287750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41313552 eV
energy without entropy = -417.41324239 energy(sigma->0) = -417.41317114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11151
total energy-change (2. order) :-0.1386060E-01 (-0.2557496E-04)
number of electron 674.0000010 magnetization -0.1319387
augmentation part 200.1880484 magnetization -0.0526372
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.095443 electrons x Angstroem
Tr[quadrupol] -14247.919875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000266 eV
added-field ion interaction -2.744712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90851E-02 rms(broyden)= 0.90848E-02
rms(prec ) = 0.93064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
23.8471 11.6451 3.1648 2.2580 2.2580 1.5368 1.5368 1.7334 1.7334 1.0965
1.0965 0.8709 0.8709 0.7999 0.7999 0.7475 0.7475 0.6708 0.6708 0.5295
0.4243 0.4243 0.1366 0.3730 0.3730 0.3576 0.1637 0.1727 0.1738 0.1789
0.3270 0.3114 0.3013 0.3013 0.2075 0.2075 0.2636 0.2566 0.2566 0.2513
0.2439 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90740495
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407465.64202508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44692315
PAW double counting = 61719.51348978 -60098.51672540
entropy T*S EENTRO = 0.00005856
eigenvalues EBANDS = -2548.71383669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42699612 eV
energy without entropy = -417.42705467 energy(sigma->0) = -417.42701564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10798
total energy-change (2. order) :-0.4926623E-02 (-0.1418307E-04)
number of electron 674.0000010 magnetization -0.0791120
augmentation part 200.1880529 magnetization -0.0305906
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.098476 electrons x Angstroem
Tr[quadrupol] -14247.946040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction -2.538108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49809E-02 rms(broyden)= 0.49805E-02
rms(prec ) = 0.50484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
23.7804 11.8245 3.5761 2.2354 2.2354 1.5347 1.5347 1.7929 1.7929 1.2572
1.2572 0.8696 0.8696 0.8055 0.8055 0.7166 0.7166 0.7059 0.7059 0.5249
0.4328 0.4328 0.1361 0.3877 0.3877 0.3532 0.3532 0.1637 0.1728 0.1738
0.1788 0.3231 0.3109 0.3018 0.2994 0.2075 0.2075 0.2634 0.2578 0.2545
0.2435 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.11399140
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407466.25638472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44475978
PAW double counting = 61719.75816416 -60098.75859664
entropy T*S EENTRO = 0.00000556
eigenvalues EBANDS = -2548.31157690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43192274 eV
energy without entropy = -417.43192830 energy(sigma->0) = -417.43192460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8479
total energy-change (2. order) :-0.8094887E-03 (-0.5113428E-05)
number of electron 674.0000010 magnetization -0.0604140
augmentation part 200.1878617 magnetization -0.0289226
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.102095 electrons x Angstroem
Tr[quadrupol] -14247.766137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction -6.286781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38380E-02 rms(broyden)= 0.38376E-02
rms(prec ) = 0.43088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
23.7369 11.9254 3.9227 1.5322 1.5322 2.2489 2.2489 1.8094 1.8094 1.4684
1.4684 0.8672 0.8672 0.8252 0.8252 0.7313 0.7313 0.6878 0.6878 0.5172
0.4999 0.4715 0.4715 0.1224 0.4029 0.3715 0.3602 0.1637 0.1731 0.1731
0.1796 0.3383 0.2052 0.2096 0.3122 0.3056 0.3056 0.2958 0.2616 0.2591
0.2522 0.2425 0.2472 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.36529747
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407466.83019242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44574679
PAW double counting = 61719.59895758 -60098.59773203
entropy T*S EENTRO = -0.00001625
eigenvalues EBANDS = -2543.99250800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43273223 eV
energy without entropy = -417.43271598 energy(sigma->0) = -417.43272681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7499
total energy-change (2. order) :-0.5920632E-03 (-0.2500064E-05)
number of electron 674.0000010 magnetization -0.0498302
augmentation part 200.1878020 magnetization -0.0268559
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.105980 electrons x Angstroem
Tr[quadrupol] -14247.673169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000329 eV
added-field ion interaction -8.423192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43770E-02 rms(broyden)= 0.43768E-02
rms(prec ) = 0.54691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
18.3421 11.9257 4.1646 2.2965 2.1854 1.4146 1.4146 1.5511 1.5511 1.0104
0.7940 0.7940 0.8448 0.7921 0.7921 0.6705 0.6705 0.4937 0.4268 0.4268
0.4315 0.4315 0.1323 0.3791 0.3468 0.1637 0.1798 0.1734 0.1732 0.2095
0.3234 0.3027 0.3027 0.2834 0.2771 0.2614 0.2555 0.2467 0.2425 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.22886273
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.19937187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44617484
PAW double counting = 61719.31329541 -60098.31093363
entropy T*S EENTRO = -0.00002251
eigenvalues EBANDS = -2541.48904388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43332429 eV
energy without entropy = -417.43330178 energy(sigma->0) = -417.43331679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6784
total energy-change (2. order) :-0.5541643E-03 (-0.1102734E-05)
number of electron 674.0000010 magnetization -0.0309736
augmentation part 200.1878357 magnetization -0.0113144
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.107261 electrons x Angstroem
Tr[quadrupol] -14247.626910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -9.485068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27793E-02 rms(broyden)= 0.27792E-02
rms(prec ) = 0.30286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
18.4025 12.0394 4.3504 2.2879 2.2879 1.4171 1.4171 1.7679 1.7679 0.9919
0.7706 0.7706 0.8483 0.8483 0.8367 0.6591 0.6591 0.5524 0.4464 0.4464
0.4338 0.4338 0.1201 0.3932 0.3670 0.1637 0.1791 0.1730 0.1730 0.2098
0.3366 0.3236 0.3045 0.2971 0.2803 0.2747 0.2611 0.2546 0.2434 0.2450
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.16697829
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.39711031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44679136
PAW double counting = 61719.29324967 -60098.28736813
entropy T*S EENTRO = -0.00002678
eigenvalues EBANDS = -2540.23410719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43387846 eV
energy without entropy = -417.43385168 energy(sigma->0) = -417.43386953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6686
total energy-change (2. order) :-0.5768041E-03 (-0.8239229E-06)
number of electron 674.0000010 magnetization -0.0237058
augmentation part 200.1874414 magnetization -0.0105309
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.108063 electrons x Angstroem
Tr[quadrupol] -14247.595722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -10.200868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19372E-02 rms(broyden)= 0.19371E-02
rms(prec ) = 0.19778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
18.3499 12.0670 4.5128 2.3299 2.3299 1.4313 1.4313 1.7450 1.7450 0.7840
0.7840 0.9453 0.9453 0.8922 0.8242 0.6833 0.6833 0.6639 0.4704 0.4704
0.4654 0.4654 0.1127 0.3993 0.3672 0.3672 0.1637 0.1729 0.1729 0.1792
0.2084 0.3228 0.3083 0.3083 0.2305 0.2820 0.2763 0.2435 0.2470 0.2549
0.2696 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.45117365
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.57261023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44701056
PAW double counting = 61719.24288154 -60098.23410584
entropy T*S EENTRO = -0.00001179
eigenvalues EBANDS = -2539.34650776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43445526 eV
energy without entropy = -417.43444348 energy(sigma->0) = -417.43445133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6461
total energy-change (2. order) :-0.3323195E-03 (-0.4098119E-06)
number of electron 674.0000010 magnetization -0.0273143
augmentation part 200.1873818 magnetization -0.0163418
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.108271 electrons x Angstroem
Tr[quadrupol] -14247.579890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -10.543504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15751E-02 rms(broyden)= 0.15749E-02
rms(prec ) = 0.17718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
18.3108 12.0587 4.6856 2.4429 2.2772 1.4320 1.4320 1.7415 1.7415 1.5338
0.7984 0.7984 0.8844 0.8654 0.7382 0.7382 0.7713 0.7713 0.6193 0.5032
0.1123 0.4661 0.4070 0.3938 0.3938 0.3697 0.1637 0.1730 0.1730 0.1793
0.2074 0.3290 0.3290 0.3077 0.3077 0.2225 0.2793 0.2743 0.2622 0.2547
0.2547 0.2436 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.10853593
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.71718358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44708348
PAW double counting = 61719.34119172 -60098.33213926
entropy T*S EENTRO = -0.00002517
eigenvalues EBANDS = -2538.85996531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43478758 eV
energy without entropy = -417.43476241 energy(sigma->0) = -417.43477919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5781
total energy-change (2. order) :-0.4431825E-03 (-0.2486327E-06)
number of electron 674.0000010 magnetization -0.0284343
augmentation part 200.1873047 magnetization -0.0176252
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.108839 electrons x Angstroem
Tr[quadrupol] -14247.559778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction -10.923604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15446E-02 rms(broyden)= 0.15445E-02
rms(prec ) = 0.15558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
18.3118 12.0421 4.7099 2.7047 1.4361 1.4361 2.2559 1.8553 1.7348 1.7348
0.7933 0.7933 0.9095 0.8379 0.8379 0.7399 0.7399 0.7180 0.7180 0.5033
0.5033 0.4728 0.1062 0.4272 0.3871 0.3812 0.3708 0.1637 0.1730 0.1730
0.1793 0.2050 0.3278 0.3278 0.3080 0.3080 0.2191 0.2793 0.2746 0.2623
0.2549 0.2549 0.2470 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.72843281
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.82853823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44696190
PAW double counting = 61719.35852600 -60098.34999548
entropy T*S EENTRO = -0.00002157
eigenvalues EBANDS = -2538.36831081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43523076 eV
energy without entropy = -417.43520919 energy(sigma->0) = -417.43522357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4835
total energy-change (2. order) :-0.5186585E-03 (-0.1625428E-06)
number of electron 674.0000010 magnetization -0.0232392
augmentation part 200.1872986 magnetization -0.0125164
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.109136 electrons x Angstroem
Tr[quadrupol] -14247.537277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction -11.278980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15371E-02 rms(broyden)= 0.15370E-02
rms(prec ) = 0.16359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2196
11.5157 7.4132 4.6311 2.7073 2.3562 1.5842 1.5842 1.8388 1.6147 1.1889
0.8187 0.8187 0.9793 0.8116 0.7223 0.6810 0.6810 0.6208 0.0878 0.4547
0.4509 0.3989 0.3989 0.1637 0.1785 0.1726 0.1726 0.3769 0.2168 0.3320
0.3247 0.3247 0.3108 0.3020 0.2761 0.2672 0.2620 0.2528 0.2430 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.37305493
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.83434910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44647660
PAW double counting = 61719.42958970 -60098.42198411
entropy T*S EENTRO = -0.00002104
eigenvalues EBANDS = -2538.00623102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43574942 eV
energy without entropy = -417.43572839 energy(sigma->0) = -417.43574241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5988
total energy-change (2. order) :-0.6096458E-03 (-0.2940250E-06)
number of electron 674.0000010 magnetization -0.0210052
augmentation part 200.1873993 magnetization -0.0118525
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.109179 electrons x Angstroem
Tr[quadrupol] -14247.530249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction -11.283431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10796E-02 rms(broyden)= 0.10794E-02
rms(prec ) = 0.11059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
11.5537 7.5559 5.0421 3.2404 2.3715 1.5927 1.5927 1.8556 1.8556 1.2272
0.8144 0.8144 0.9717 0.8222 0.6903 0.6903 0.6890 0.6890 0.5500 0.0865
0.4273 0.4273 0.4081 0.3939 0.1637 0.1785 0.1726 0.1726 0.3704 0.2148
0.3245 0.3245 0.3258 0.3112 0.3003 0.2762 0.2670 0.2622 0.2525 0.2430
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.36860316
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.79993673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44578360
PAW double counting = 61719.47206287 -60098.46539280
entropy T*S EENTRO = -0.00002219
eigenvalues EBANDS = -2538.03517160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43635907 eV
energy without entropy = -417.43633688 energy(sigma->0) = -417.43635167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4489
total energy-change (2. order) :-0.4711478E-03 (-0.1476752E-06)
number of electron 674.0000010 magnetization -0.0192058
augmentation part 200.1874053 magnetization -0.0112946
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.109101 electrons x Angstroem
Tr[quadrupol] -14247.525501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction -11.275403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97811E-03 rms(broyden)= 0.97786E-03
rms(prec ) = 0.10482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
11.6380 7.0261 5.9597 3.5765 1.6101 1.6101 2.3634 2.1529 1.7745 1.3009
0.8202 0.8202 0.9909 0.9909 0.7707 0.6777 0.6777 0.6868 0.6557 0.5157
0.0803 0.4369 0.3972 0.3972 0.1637 0.1786 0.1726 0.1726 0.3767 0.2122
0.3378 0.3241 0.3241 0.3072 0.3072 0.2429 0.2463 0.2549 0.2598 0.2779
0.2672 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.37663206
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.83092571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44553710
PAW double counting = 61719.46705570 -60098.46082150
entropy T*S EENTRO = -0.00001913
eigenvalues EBANDS = -2538.01200336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43683022 eV
energy without entropy = -417.43681109 energy(sigma->0) = -417.43682384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.3563630E-03 (-0.8543187E-07)
number of electron 674.0000010 magnetization -0.0165674
augmentation part 200.1873471 magnetization -0.0098265
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.108887 electrons x Angstroem
Tr[quadrupol] -14247.652288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction -8.654287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94433E-03 rms(broyden)= 0.94409E-03
rms(prec ) = 0.10538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
11.6819 6.7002 6.7002 3.8494 2.3805 2.2077 1.5779 1.5779 1.6888 1.4948
1.0754 0.8215 0.8215 0.9803 0.7855 0.6936 0.6936 0.6608 0.6608 0.5697
0.0779 0.4739 0.4366 0.3978 0.3978 0.1637 0.1727 0.1727 0.1786 0.3774
0.2128 0.3291 0.3245 0.3245 0.3069 0.3069 0.2429 0.2459 0.2766 0.2681
0.2554 0.2582 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.99774895
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.84687428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44543357
PAW double counting = 61719.40019354 -60098.39378583
entropy T*S EENTRO = -0.00002000
eigenvalues EBANDS = -2540.61759715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43718658 eV
energy without entropy = -417.43716658 energy(sigma->0) = -417.43717991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3771
total energy-change (2. order) :-0.1868213E-03 (-0.5730318E-07)
number of electron 674.0000010 magnetization -0.0123916
augmentation part 200.1872824 magnetization -0.0066381
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.109184 electrons x Angstroem
Tr[quadrupol] -14247.599656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction -9.655193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67000E-03 rms(broyden)= 0.66965E-03
rms(prec ) = 0.68084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
11.7562 7.0584 7.0584 4.0530 2.3505 2.2746 1.5728 1.5728 1.7108 1.7108
1.1231 0.8194 0.8194 0.8979 0.8979 0.7466 0.7466 0.6867 0.6867 0.6286
0.5370 0.0750 0.4361 0.3990 0.3990 0.1637 0.1786 0.1726 0.1726 0.3838
0.2132 0.3358 0.3358 0.3168 0.3168 0.3052 0.3052 0.2429 0.2457 0.2766
0.2551 0.2564 0.2681 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.99684160
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.84838090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44536385
PAW double counting = 61719.37974162 -60098.37321311
entropy T*S EENTRO = -0.00002075
eigenvalues EBANDS = -2539.61542034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43737340 eV
energy without entropy = -417.43735265 energy(sigma->0) = -417.43736648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4687
total energy-change (2. order) :-0.1649198E-03 (-0.9410130E-07)
number of electron 674.0000010 magnetization -0.0076577
augmentation part 200.1872632 magnetization -0.0033197
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.108756 electrons x Angstroem
Tr[quadrupol] -14247.843952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction -4.749987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59477E-03 rms(broyden)= 0.59438E-03
rms(prec ) = 0.71779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
11.6653 5.4295 5.4295 3.3144 2.3001 2.0824 1.5823 1.0850 1.0850 1.0598
1.0012 1.0012 0.7079 0.7079 0.7356 0.7042 0.7042 0.0533 0.5809 0.5211
0.4648 0.4648 0.4399 0.1637 0.1766 0.1726 0.3853 0.3709 0.3487 0.2182
0.3247 0.3167 0.2974 0.2974 0.2758 0.2561 0.2561 0.2634 0.2424 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.90205014
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.85679229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44532369
PAW double counting = 61719.36344947 -60098.35681446
entropy T*S EENTRO = -0.00002096
eigenvalues EBANDS = -2544.51244852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43753832 eV
energy without entropy = -417.43751736 energy(sigma->0) = -417.43753133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4159
total energy-change (2. order) :-0.1115351E-03 (-0.8834761E-07)
number of electron 674.0000010 magnetization -0.0098385
augmentation part 200.1872466 magnetization -0.0069874
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.108981 electrons x Angstroem
Tr[quadrupol] -14247.908050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction -3.459191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29944E-03 rms(broyden)= 0.29865E-03
rms(prec ) = 0.31436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
11.6878 5.5266 5.5266 3.2637 2.3630 2.1021 1.7267 1.0982 1.0982 1.0752
1.0086 1.0086 0.7211 0.7211 0.7773 0.7241 0.6250 0.6250 0.6157 0.0497
0.4703 0.4703 0.4385 0.1637 0.1765 0.1726 0.3936 0.3701 0.3526 0.3526
0.2188 0.3250 0.3201 0.2982 0.2982 0.2759 0.2632 0.2538 0.2538 0.2423
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.19284481
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.86510591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44533782
PAW double counting = 61719.39233249 -60098.38579501
entropy T*S EENTRO = -0.00002413
eigenvalues EBANDS = -2545.79495455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43764986 eV
energy without entropy = -417.43762572 energy(sigma->0) = -417.43764181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3287
total energy-change (2. order) :-0.5948731E-04 (-0.4741371E-07)
number of electron 674.0000010 magnetization -0.0056336
augmentation part 200.1872480 magnetization -0.0024482
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.109090 electrons x Angstroem
Tr[quadrupol] -14247.923877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction -3.137156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41160E-03 rms(broyden)= 0.41104E-03
rms(prec ) = 0.45283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
11.6977 7.0163 5.0416 3.2470 2.6716 2.2254 1.9149 1.1163 1.1163 1.1733
1.0176 1.0176 0.7264 0.7264 0.8071 0.7132 0.7132 0.7200 0.5896 0.0488
0.5171 0.4499 0.4499 0.4236 0.1636 0.1765 0.1725 0.3678 0.3678 0.3707
0.2134 0.3261 0.3220 0.2982 0.2982 0.2761 0.2415 0.2552 0.2552 0.2466
0.2535 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51487909
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.85759934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44522322
PAW double counting = 61719.36401223 -60098.35748354
entropy T*S EENTRO = -0.00002279
eigenvalues EBANDS = -2546.12443283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43770934 eV
energy without entropy = -417.43768655 energy(sigma->0) = -417.43770175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) :-0.4532328E-04 (-0.5457262E-07)
number of electron 674.0000010 magnetization -0.0041960
augmentation part 200.1872356 magnetization -0.0023518
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.109276 electrons x Angstroem
Tr[quadrupol] -14247.923180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction -3.142524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30209E-03 rms(broyden)= 0.30133E-03
rms(prec ) = 0.38001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
11.7131 7.7312 5.0871 3.3614 2.8356 2.2296 1.9188 1.1239 1.1239 1.4174
1.0685 0.9245 0.9245 0.7221 0.7221 0.7515 0.7319 0.7319 0.0493 0.6159
0.5884 0.4508 0.4508 0.4409 0.1636 0.1766 0.1726 0.3833 0.3833 0.2016
0.3601 0.3476 0.2190 0.3241 0.3142 0.2987 0.2987 0.2761 0.2635 0.2540
0.2540 0.2425 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.50950982
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.86868814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44525962
PAW double counting = 61719.38927099 -60098.38275582
entropy T*S EENTRO = -0.00002613
eigenvalues EBANDS = -2546.10803964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43775467 eV
energy without entropy = -417.43772854 energy(sigma->0) = -417.43774596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3182
total energy-change (2. order) :-0.2691944E-04 (-0.3399592E-07)
number of electron 674.0000010 magnetization -0.0031484
augmentation part 200.1872231 magnetization -0.0018533
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.109316 electrons x Angstroem
Tr[quadrupol] -14247.906266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -3.469815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14448E-03 rms(broyden)= 0.14289E-03
rms(prec ) = 0.15058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
11.7658 8.6115 4.9730 3.4161 3.0337 2.2361 1.9279 1.1246 1.1246 1.4782
1.0792 0.7444 0.7444 0.9156 0.9156 0.7844 0.7844 0.7923 0.6484 0.0475
0.5881 0.5214 0.5214 0.4281 0.4281 0.1636 0.1765 0.1725 0.3904 0.3735
0.2032 0.3394 0.3394 0.2209 0.3240 0.3051 0.3037 0.2906 0.2759 0.2635
0.2538 0.2538 0.2426 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.18221831
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.87054659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44526085
PAW double counting = 61719.39442043 -60098.38784500
entropy T*S EENTRO = -0.00002512
eigenvalues EBANDS = -2545.77897908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43778159 eV
energy without entropy = -417.43775646 energy(sigma->0) = -417.43777321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3225
total energy-change (2. order) :-0.2092979E-04 (-0.3576899E-07)
number of electron 674.0000010 magnetization -0.0012272
augmentation part 200.1872000 magnetization -0.0002972
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.109365 electrons x Angstroem
Tr[quadrupol] -14247.889247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -3.797698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94773E-04 rms(broyden)= 0.92342E-04
rms(prec ) = 0.10097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
11.5725 8.4614 6.1971 3.2147 3.2147 2.0788 1.8449 1.5543 1.0241 0.9046
0.9046 0.7967 0.7967 0.6205 0.6205 0.6616 0.6616 0.0453 0.5374 0.5374
0.4766 0.4766 0.4319 0.4050 0.1635 0.1727 0.1971 0.3584 0.3584 0.3292
0.3235 0.2246 0.3073 0.2801 0.2801 0.2419 0.2523 0.2464 0.2662 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85433488
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.86719317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44523781
PAW double counting = 61719.40440897 -60098.39784273
entropy T*S EENTRO = -0.00002580
eigenvalues EBANDS = -2545.45443709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43780252 eV
energy without entropy = -417.43777671 energy(sigma->0) = -417.43779391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3097
total energy-change (2. order) :-0.1062763E-04 (-0.2837083E-07)
number of electron 674.0000010 magnetization -0.0009980
augmentation part 200.1872023 magnetization -0.0006567
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.109413 electrons x Angstroem
Tr[quadrupol] -14247.872477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -4.125811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37992E-04 rms(broyden)= 0.31437E-04
rms(prec ) = 0.34249E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
11.5736 8.4700 6.1402 3.2735 3.2735 2.0856 1.8497 1.5556 1.0755 0.8918
0.8918 0.8783 0.7515 0.6257 0.6257 0.0453 0.6584 0.6001 0.6001 0.5510
0.5510 0.4672 0.4672 0.1635 0.1727 0.4079 0.4010 0.1971 0.3513 0.3513
0.3234 0.3266 0.2204 0.3057 0.2798 0.2798 0.2651 0.2651 0.2416 0.2529
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.52622242
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.87127165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44525527
PAW double counting = 61719.41633082 -60098.40972163
entropy T*S EENTRO = -0.00002594
eigenvalues EBANDS = -2545.12231706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43781314 eV
energy without entropy = -417.43778721 energy(sigma->0) = -417.43780450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.4916212E-05 (-0.1579456E-07)
number of electron 674.0000010 magnetization -0.0009980
augmentation part 200.1872023 magnetization -0.0006567
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.109408 electrons x Angstroem
Tr[quadrupol] -14247.855793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -4.452031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.20000155
Ewald energy TEWEN = 357567.62708131
-Hartree energ DENC = -407467.86791357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44524591
PAW double counting = 61719.41659576 -60098.40998160
entropy T*S EENTRO = -0.00002567
eigenvalues EBANDS = -2544.79945506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43781806 eV
energy without entropy = -417.43779239 energy(sigma->0) = -417.43780950
--------------------------------------------------------------------------------------------------------
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 -73.8577 2 -73.8579 3 -73.8543 4 -73.8542 5 -73.8438
6 -73.8324 7 -73.8401 8 -73.8497 9 -73.8575 10 -73.8506
11 -73.8625 12 -73.8344 13 -73.8566 14 -73.8561 15 -73.8610
16 -73.8527 17 -74.3826 18 -74.3847 19 -74.3713 20 -74.3544
21 -74.3824 22 -74.3744 23 -74.3630 24 -74.3815 25 -74.3493
26 -74.3728 27 -74.3672 28 -74.3736 29 -74.3888 30 -74.3807
31 -74.3746 32 -74.3490 33 -74.3649 34 -74.3485 35 -74.3708
36 -74.3754 37 -74.3700 38 -74.3655 39 -74.3709 40 -74.3719
41 -74.3498 42 -74.3548 43 -74.3536 44 -74.3496 45 -74.3423
46 -74.3664 47 -74.3970 48 -74.3631 49 -73.8264 50 -73.8599
51 -73.8286 52 -73.8672 53 -74.2066 54 -73.8367 55 -73.8438
56 -73.8651 57 -73.8712 58 -73.8542 59 -73.8569 60 -73.8480
61 -73.8712 62 -73.8623 63 -73.8345 64 -73.8703 65 -40.9254
66 -39.2402 67 -38.9965 68 -40.6454 69 -77.0421 70 -76.9665
71 -76.7543 72 -76.5174 73 -95.1940
E-fermi : -0.1940 XC(G=0): -5.1071 alpha+bet : -5.3904
Fermi energy: -0.1940063757
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7728 1.00000
2 -21.4281 1.00000
3 -21.0540 1.00000
4 -20.9324 1.00000
5 -12.5398 1.00000
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319 -0.3337 1.00028
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321 -0.3254 1.00064
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323 -0.2129 0.79574
324 -0.1735 0.18363
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327 -0.1558 0.01996
328 -0.1545 0.01265
329 -0.1536 0.00778
330 -0.1517 -0.00090
331 -0.1489 -0.01165
332 -0.1447 -0.02357
333 -0.1434 -0.02642
334 -0.1406 -0.03078
335 -0.1210 -0.02940
336 -0.1033 -0.01388
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350 0.1083 -0.00000
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380 2.3930 0.00000
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384 2.4719 0.00000
385 2.5356 0.00000
386 2.5408 0.00000
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388 2.8715 0.00000
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392 3.4858 0.00000
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394 3.5137 0.00000
395 3.5341 0.00000
396 3.5805 0.00000
397 3.7748 0.00000
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399 4.3756 0.00000
400 4.5109 0.00000
401 4.5198 0.00000
402 4.5409 0.00000
403 4.5536 0.00000
404 4.8255 0.00000
405 4.9179 0.00000
406 5.2506 0.00000
407 5.2972 0.00000
408 5.3407 0.00000
409 5.3609 0.00000
410 5.3756 0.00000
411 5.4213 0.00000
412 5.4439 0.00000
413 5.5221 0.00000
414 5.6553 0.00000
415 5.7774 0.00000
416 5.8016 0.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.87982
E6 (eV) : -20.0383
E8 (eV) : -17.8416
% 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 393083.10770392796.34423************ -239.82824 -163.56976 161.86483
Hartree403353.33581403119.41430************ -210.74808 -125.82068 109.28189
E(xc) -2991.76036 -2991.80191 -3010.16057 -0.14406 -0.24573 0.17941
Local ************************815158.90580 451.72343 291.05944 -262.23209
n-local 307.42902 303.96364 249.03488 0.25144 0.93577 2.08845
augment 3337.63018 3338.76864 3447.38497 -0.03044 -0.61313 -0.64738
Kinetic 9871.95693 9869.11471 10146.95581 0.35235 -0.83823 -8.64869
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.84618 -39.79013 -26.91912 0.02440 0.01485 -0.00910
-------------------------------------------------------------------------------------
Total -66.16642 -65.44728 1.81629 1.60079 0.92254 1.87731
in kB -34.27798 -33.90543 0.94094 0.82930 0.47793 0.97255
external pressure = -22.41 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
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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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0.666E+00 -.186E+00 0.288E+04 -.606E+00 0.159E+00 -.288E+04 -.557E-01 0.308E-01 -.110E+01 -.168E-03 -.249E-03 0.287E-03
-.735E-01 0.204E+00 0.288E+04 0.479E-01 -.191E+00 -.288E+04 0.235E-01 -.125E-02 -.110E+01 0.370E-03 0.157E-03 0.498E-03
-.251E+00 0.414E+00 0.288E+04 0.273E+00 -.392E+00 -.288E+04 -.172E-01 -.179E-01 -.108E+01 -.235E-03 0.960E-04 0.349E-03
-.618E+00 -.699E+00 0.288E+04 0.606E+00 0.678E+00 -.288E+04 0.103E-01 0.267E-01 -.108E+01 0.676E-04 -.272E-04 0.476E-03
-.562E+00 -.523E-01 0.288E+04 0.562E+00 0.518E-01 -.288E+04 -.239E-02 0.571E-02 -.104E+01 0.158E-04 0.314E-03 0.485E-03
0.300E+00 -.515E+00 0.288E+04 -.290E+00 0.534E+00 -.288E+04 -.564E-02 -.168E-01 -.994E+00 -.148E-03 -.260E-03 0.402E-03
0.128E+00 0.699E+00 0.288E+04 -.964E-01 -.692E+00 -.288E+04 -.261E-01 0.705E-03 -.111E+01 -.330E-03 -.188E-04 0.399E-03
0.433E+00 -.203E+00 0.288E+04 -.408E+00 0.220E+00 -.288E+04 -.206E-01 -.104E-01 -.108E+01 -.282E-03 -.392E-03 0.423E-03
-.260E+00 0.245E+00 0.288E+04 0.249E+00 -.232E+00 -.288E+04 0.120E-01 -.103E-01 -.104E+01 0.380E-04 0.157E-03 0.590E-03
-.396E+00 -.480E+00 0.288E+04 0.363E+00 0.479E+00 -.288E+04 0.363E-01 0.415E-03 -.108E+01 0.173E-03 -.274E-03 0.600E-03
-.145E-01 -.995E+00 0.107E+04 0.279E-01 0.101E+01 -.107E+04 -.130E-01 -.239E-01 -.399E+00 0.135E-03 0.132E-03 0.162E-02
-.195E+01 0.186E-01 0.108E+04 0.196E+01 -.888E-02 -.108E+04 -.142E-01 -.196E-01 -.419E+00 0.284E-03 0.147E-04 0.158E-02
-.188E+01 -.171E+01 0.108E+04 0.185E+01 0.176E+01 -.107E+04 0.166E-01 -.444E-01 -.390E+00 0.230E-03 0.253E-03 0.159E-02
0.272E+01 0.534E+00 0.107E+04 -.269E+01 -.516E+00 -.107E+04 -.419E-01 -.264E-01 -.394E+00 0.260E-03 -.158E-03 0.164E-02
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0.229E+01 0.282E+01 0.107E+04 -.227E+01 -.280E+01 -.107E+04 -.222E-01 -.241E-01 -.393E+00 0.219E-03 0.553E-04 0.148E-02
0.737E+00 -.127E+01 0.107E+04 -.734E+00 0.130E+01 -.107E+04 -.420E-02 -.189E-01 -.375E+00 0.343E-03 0.367E-03 0.148E-02
0.396E-01 0.163E+01 0.107E+04 -.351E-02 -.165E+01 -.107E+04 -.377E-01 0.120E-02 -.387E+00 0.415E-03 0.989E-04 0.149E-02
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-.313E+00 -.497E+01 0.107E+04 0.313E+00 0.497E+01 -.107E+04 -.150E-01 -.494E-02 -.344E+00 -.165E-03 -.973E-04 0.154E-02
0.162E+01 0.108E+01 0.108E+04 -.163E+01 -.109E+01 -.108E+04 0.113E-01 -.205E-03 -.357E+00 -.254E-03 -.410E-03 0.152E-02
0.224E+01 -.419E+01 0.107E+04 -.222E+01 0.418E+01 -.107E+04 -.786E-02 0.976E-03 -.344E+00 -.198E-03 -.192E-03 0.156E-02
-.221E+01 0.287E+01 0.108E+04 0.221E+01 -.286E+01 -.108E+04 0.237E-02 -.197E-01 -.426E+00 -.232E-03 -.137E-03 0.138E-02
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-.516E-01 0.403E+01 0.108E+04 0.397E-02 -.401E+01 -.108E+04 0.440E-01 -.245E-01 -.390E+00 -.403E-03 -.132E-03 0.132E-02
-.122E+00 -.381E+00 0.107E+04 0.138E+00 0.279E+00 -.107E+04 -.146E-01 0.609E-01 -.429E+00 -.109E-03 0.367E-04 0.144E-02
0.125E+02 0.179E+02 -.748E+03 -.125E+02 -.178E+02 0.748E+03 -.442E-01 -.796E-01 0.349E+00 -.243E-03 -.971E-04 0.140E-02
0.177E+02 -.254E+01 -.749E+03 -.176E+02 0.258E+01 0.749E+03 -.132E+00 -.525E-01 0.298E+00 -.961E-04 -.245E-03 0.156E-02
0.808E+01 0.954E+01 -.761E+03 -.812E+01 -.951E+01 0.761E+03 -.979E-02 -.473E-01 0.507E+00 0.363E-03 0.113E-03 0.142E-02
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0.445E+01 0.143E+02 -.763E+03 -.442E+01 -.143E+02 0.762E+03 -.223E-01 -.136E-01 0.476E+00 -.255E-03 0.952E-05 0.146E-02
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0.288E+01 0.404E+01 -.770E+03 -.290E+01 -.405E+01 0.769E+03 0.167E-01 0.102E-01 0.494E+00 0.264E-03 0.307E-03 0.137E-02
0.714E+01 -.522E+01 -.763E+03 -.710E+01 0.524E+01 0.763E+03 -.343E-01 -.615E-02 0.447E+00 -.176E-03 -.109E-03 0.157E-02
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-.712E+00 -.733E+01 -.739E+03 0.553E+00 0.747E+01 0.739E+03 0.144E+00 -.124E+00 0.188E+00 -.329E-03 -.224E-03 0.157E-02
-.127E+02 0.644E+01 -.760E+03 0.126E+02 -.644E+01 0.760E+03 0.226E-01 0.101E-01 0.474E+00 0.190E-03 0.986E-04 0.154E-02
-.671E+01 -.186E+02 -.753E+03 0.669E+01 0.185E+02 0.753E+03 0.334E-01 0.615E-01 0.453E+00 0.161E-03 0.100E-03 0.150E-02
-.361E+01 -.246E+01 -.767E+03 0.356E+01 0.246E+01 0.767E+03 0.501E-01 -.913E-02 0.524E+00 0.243E-03 0.192E-03 0.143E-02
0.479E+01 -.207E+02 -.767E+03 -.476E+01 0.203E+02 0.767E+03 -.270E-01 0.330E+00 0.129E+00 -.221E-03 -.233E-03 0.156E-02
-.383E+01 0.766E+01 -.758E+03 0.387E+01 -.762E+01 0.758E+03 -.379E-01 -.477E-01 0.563E+00 -.253E-03 -.682E-04 0.149E-02
0.265E+02 0.628E+02 -.243E+04 -.262E+02 -.632E+02 0.243E+04 -.352E+00 0.374E+00 0.110E+01 -.279E-03 -.853E-04 0.314E-03
0.349E+02 0.611E+02 -.260E+04 -.349E+02 -.612E+02 0.260E+04 0.195E-02 0.853E-01 0.104E+01 -.149E-04 0.853E-04 0.213E-03
0.776E+02 0.547E+02 -.254E+04 -.780E+02 -.553E+02 0.254E+04 0.290E+00 0.573E+00 0.135E+01 0.542E-04 0.811E-05 0.194E-03
-.335E+01 0.821E+02 -.256E+04 0.335E+01 -.821E+02 0.256E+04 -.967E-02 -.175E-01 0.776E+00 -.267E-03 -.573E-04 0.340E-03
0.322E+02 -.789E+02 -.242E+04 -.319E+02 0.793E+02 0.242E+04 -.371E+00 -.535E+00 0.188E+01 -.216E-03 -.255E-03 0.277E-03
0.186E+02 -.261E+02 -.260E+04 -.188E+02 0.264E+02 0.260E+04 0.139E+00 -.309E+00 0.101E+01 -.263E-03 -.189E-03 0.328E-03
0.543E+02 -.186E+02 -.258E+04 -.549E+02 0.187E+02 0.258E+04 0.582E+00 -.711E-01 0.136E+01 0.496E-04 -.645E-04 0.251E-03
0.860E+01 0.618E+01 -.263E+04 -.864E+01 -.614E+01 0.263E+04 0.379E-01 -.169E-01 0.989E+00 -.780E-05 0.186E-04 0.269E-03
0.719E+01 0.112E+02 -.263E+04 -.718E+01 -.112E+02 0.263E+04 -.446E-02 0.319E-01 0.990E+00 0.324E-03 0.268E-03 0.240E-03
-.204E+02 0.131E+02 -.261E+04 0.203E+02 -.131E+02 0.261E+04 0.596E-01 0.271E-01 0.101E+01 0.253E-03 0.139E-03 0.302E-03
-.383E+02 0.245E+02 -.261E+04 0.383E+02 -.245E+02 0.261E+04 -.206E-01 -.336E-02 0.945E+00 -.410E-04 0.121E-03 0.409E-03
-.883E+02 0.233E+02 -.249E+04 0.883E+02 -.235E+02 0.249E+04 0.927E-01 0.181E+00 0.299E+00 -.250E-04 -.365E-05 0.441E-03
-.195E+02 -.392E+02 -.262E+04 0.195E+02 0.391E+02 0.262E+04 0.217E-01 0.492E-01 0.992E+00 0.300E-03 0.181E-03 0.280E-03
-.420E+02 -.865E+02 -.246E+04 0.425E+02 0.862E+02 0.247E+04 -.453E+00 0.221E+00 -.178E+00 -.790E-04 -.131E-03 0.428E-03
-.805E+01 -.667E+02 -.259E+04 0.823E+01 0.669E+02 0.259E+04 -.188E+00 -.227E+00 0.926E+00 -.232E-04 -.841E-04 0.389E-03
-.535E+02 -.351E+02 -.259E+04 0.535E+02 0.351E+02 0.259E+04 -.214E-01 -.197E-02 0.993E+00 0.257E-03 0.683E-04 0.325E-03
-.118E+02 0.296E+02 -.219E+03 0.107E+02 -.303E+02 0.207E+03 0.932E+00 0.361E+00 0.928E+01 -.104E-04 0.758E-05 -.634E-04
-.158E+02 -.174E+02 -.242E+03 0.159E+02 0.176E+02 0.239E+03 0.700E-01 0.384E+00 0.460E+01 -.491E-05 -.136E-04 -.546E-04
-.942E+00 0.267E+02 -.310E+03 0.311E+01 -.299E+02 0.311E+03 -.320E+01 0.382E+01 -.150E+01 -.422E-05 -.408E-05 -.876E-04
-.212E+02 -.892E+02 -.341E+03 0.250E+02 0.967E+02 0.345E+03 -.385E+01 -.690E+01 -.297E+01 -.773E-05 -.381E-04 -.992E-04
-.153E+03 -.274E+03 -.176E+04 0.170E+03 0.309E+03 0.177E+04 -.169E+02 -.350E+02 -.141E+02 -.233E-04 -.126E-03 -.436E-03
0.181E+03 -.603E+02 -.188E+04 -.220E+03 0.474E+02 0.187E+04 0.398E+02 0.124E+02 0.105E+02 0.279E-04 -.872E-04 -.578E-03
-.202E+03 0.218E+03 -.178E+04 0.228E+03 -.238E+03 0.181E+04 -.269E+02 0.209E+02 -.279E+02 -.703E-04 0.847E-04 -.449E-03
0.255E+03 0.136E+03 -.175E+04 -.298E+03 -.150E+03 0.173E+04 0.423E+02 0.128E+02 0.110E+02 0.396E-04 -.724E-07 -.486E-03
-.556E+02 0.325E+02 -.191E+04 0.524E+02 -.318E+02 0.193E+04 0.528E+01 -.108E+01 -.178E+02 -.876E-05 -.210E-04 -.429E-03
-----------------------------------------------------------------------------------------------
-.373E+02 -.790E+01 0.299E+02 0.142E-12 -.213E-13 0.227E-12 0.373E+02 0.790E+01 -.300E+02 -.450E-04 -.183E-03 0.571E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95811 6.34486 0.06250 -0.002491 -0.000707 -0.069973
9.57259 8.74599 0.06245 0.004773 0.006959 -0.070300
8.18730 6.34508 0.06500 0.004483 0.004090 -0.035669
6.80123 8.74619 0.06493 -0.000258 0.002312 -0.034814
12.34322 3.94409 0.06245 -0.001943 0.001424 -0.067817
10.95840 1.54521 0.06173 0.001680 0.008842 -0.069236
9.57361 3.94428 0.06273 0.004220 0.003605 -0.060931
2.64253 1.54436 0.06131 -0.001764 0.011895 -0.090462
15.11574 8.74614 0.06485 0.004996 0.003723 -0.029974
13.72907 6.34498 0.06438 -0.001963 0.006144 -0.051298
12.34348 8.74537 0.06429 -0.003083 0.005596 -0.052770
5.41508 6.34523 0.06330 0.003993 0.001564 -0.044909
8.18720 1.54434 0.06261 0.005041 0.007748 -0.062792
6.80144 3.94421 0.06522 0.003987 0.005885 -0.028992
5.41443 1.54398 0.06456 0.000430 0.003239 -0.049328
4.02826 3.94370 0.06448 0.003014 -0.000785 -0.048690
12.34392 7.14472 2.35172 0.000481 -0.007662 -0.017870
10.95807 4.74339 2.35167 -0.003759 -0.009799 -0.016758
9.57166 7.14676 2.35073 -0.011250 -0.000229 -0.009907
13.73316 4.74496 2.35178 -0.006709 -0.008423 -0.045902
10.95764 9.54455 2.35274 -0.000599 -0.002693 -0.004969
4.03110 2.34449 2.35278 -0.001705 -0.009190 -0.023082
8.18730 9.54492 2.34923 -0.000804 0.006340 -0.039606
12.34498 2.34309 2.34980 -0.001003 -0.015466 -0.021683
8.18208 4.74589 2.35621 -0.009906 0.006023 0.014934
6.79729 7.14085 2.35825 -0.015318 -0.005626 0.039365
5.41406 4.74540 2.35873 0.000737 -0.004636 0.002058
15.11807 7.14116 2.35658 0.012462 -0.002128 0.015461
9.57149 2.34411 2.35223 0.000435 -0.007406 -0.020362
13.72875 9.54348 2.35175 -0.001751 -0.011376 -0.012941
6.79815 2.34449 2.35340 -0.004154 -0.005316 -0.005029
16.50181 9.53984 2.35510 0.001325 -0.041035 0.023914
5.41795 3.13915 4.61214 0.006711 -0.017783 0.023135
4.02923 5.53763 4.61002 -0.030641 -0.012469 0.025014
2.64112 3.13780 4.59723 -0.044391 -0.017307 0.011779
12.34035 5.53267 4.59658 -0.016848 -0.003880 0.041621
6.80212 0.73888 4.60085 0.008741 0.006788 0.065508
10.95489 7.93516 4.60089 0.000197 -0.008871 0.057472
4.02578 0.73716 4.59899 -0.002185 -0.000984 0.056973
13.72719 7.93980 4.60033 0.002918 0.010482 0.069595
9.56984 5.53276 4.60200 0.000224 -0.010078 0.079052
8.18596 3.14162 4.60500 0.032855 -0.007234 0.063176
6.79375 5.54060 4.62457 -0.015572 0.012055 0.116440
10.95488 3.13555 4.60412 -0.020414 0.014207 0.097230
8.18457 7.93835 4.60064 0.011338 -0.001317 0.083688
1.25208 0.73726 4.59740 -0.003040 -0.007612 0.051525
5.41421 7.92414 4.62501 0.002676 -0.058317 0.202023
9.57251 0.74046 4.59650 0.004370 -0.011087 0.067069
6.81221 3.91022 6.91472 -0.025355 -0.039928 -0.072855
5.41092 1.51924 6.89990 0.017057 0.019105 0.013357
4.01187 3.90475 6.88696 -0.026507 -0.085961 -0.138530
8.18355 1.52544 6.90965 -0.012478 0.003486 -0.009924
5.39820 6.32271 6.94245 -0.042723 -0.143589 -0.007983
15.10181 8.74626 6.89345 0.004883 0.000119 0.018859
13.70036 6.33370 6.88381 -0.030124 -0.012526 -0.062550
12.33513 8.73125 6.90108 0.000638 0.018236 -0.008512
2.63814 1.52396 6.89931 0.003704 0.003760 0.007936
12.33552 3.92484 6.90044 -0.015449 -0.001328 0.016639
10.95648 1.52808 6.90442 -0.022255 0.014058 -0.003417
9.57250 3.92257 6.92885 0.017489 0.039966 -0.066809
9.56936 8.72715 6.90149 -0.008609 0.001425 -0.016338
8.20307 6.33105 6.90824 -0.043311 -0.112441 0.237895
6.80790 8.73947 6.90029 -0.011094 -0.010223 0.016186
10.95413 6.32729 6.90432 -0.012780 -0.011783 -0.008216
8.79150 3.24864 9.26986 -0.115732 -0.345801 -3.140202
8.33889 5.58886 9.02390 0.205796 0.602723 1.521362
5.68811 5.13470 9.43285 -1.021004 0.563599 -0.339700
5.46337 6.67405 9.45017 -0.090357 0.615874 0.314175
8.38486 5.70618 10.12026 -0.226794 -0.049514 -2.069095
5.00728 5.88956 9.10489 1.088340 -0.510585 0.141556
8.90316 3.26127 10.20035 -0.938965 0.659307 3.081775
6.45849 4.16885 10.23644 -0.686968 -0.681183 -0.733149
7.79447 4.38914 10.78789 2.072062 -0.376305 1.186573
-----------------------------------------------------------------------------------
total drift: 0.000225 -0.000359 0.000386
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3176338716 eV
energy without entropy= -455.3176082016 energy(sigma->0) = -455.31762531
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.203 7.793
2 0.376 0.215 7.202 7.793
3 0.375 0.215 7.203 7.792
4 0.375 0.215 7.203 7.793
5 0.375 0.214 7.204 7.794
6 0.375 0.214 7.205 7.795
7 0.375 0.214 7.205 7.794
8 0.375 0.215 7.204 7.793
9 0.375 0.215 7.202 7.792
10 0.375 0.215 7.203 7.793
11 0.376 0.215 7.202 7.793
12 0.376 0.214 7.203 7.793
13 0.375 0.214 7.203 7.793
14 0.375 0.214 7.203 7.792
15 0.376 0.215 7.202 7.793
16 0.375 0.215 7.203 7.793
17 0.366 0.275 7.197 7.839
18 0.366 0.275 7.196 7.837
19 0.366 0.274 7.198 7.839
20 0.366 0.275 7.201 7.841
21 0.366 0.275 7.197 7.839
22 0.366 0.275 7.198 7.839
23 0.366 0.275 7.199 7.840
24 0.366 0.275 7.197 7.837
25 0.365 0.273 7.201 7.840
26 0.366 0.274 7.197 7.837
27 0.366 0.274 7.198 7.838
28 0.366 0.275 7.198 7.838
29 0.366 0.275 7.195 7.836
30 0.366 0.275 7.197 7.839
31 0.366 0.275 7.198 7.838
32 0.365 0.273 7.201 7.840
33 0.365 0.274 7.198 7.837
34 0.366 0.274 7.200 7.840
35 0.366 0.274 7.198 7.839
36 0.366 0.275 7.198 7.838
37 0.366 0.273 7.198 7.837
38 0.365 0.273 7.198 7.837
39 0.366 0.273 7.198 7.837
40 0.366 0.274 7.198 7.838
41 0.366 0.272 7.200 7.838
42 0.365 0.273 7.199 7.837
43 0.366 0.273 7.197 7.837
44 0.366 0.273 7.200 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.273 7.198 7.838
47 0.367 0.275 7.191 7.833
48 0.366 0.274 7.199 7.838
49 0.372 0.213 7.217 7.803
50 0.376 0.215 7.202 7.793
51 0.373 0.211 7.217 7.801
52 0.377 0.217 7.202 7.796
53 0.358 0.241 7.166 7.765
54 0.375 0.214 7.209 7.797
55 0.374 0.212 7.212 7.797
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.201 7.793
58 0.376 0.215 7.203 7.793
59 0.376 0.215 7.202 7.793
60 0.378 0.219 7.209 7.805
61 0.376 0.216 7.200 7.793
62 0.381 0.223 7.212 7.816
63 0.375 0.213 7.208 7.796
64 0.376 0.216 7.201 7.793
65 1.224 0.737 0.395 2.356
66 1.015 0.521 0.249 1.786
67 1.077 0.731 0.310 2.118
68 1.186 0.645 0.360 2.192
69 0.152 0.627 0.000 0.780
70 0.149 0.634 0.000 0.783
71 0.151 0.633 0.000 0.785
72 0.152 0.634 0.000 0.786
73 0.518 0.677 0.100 1.295
--------------------------------------------------
tot 29.33 21.51 462.27 513.12
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): 5964.168
User time (sec): 4804.421
System time (sec): 1159.747
Elapsed time (sec): 5970.338
Maximum memory used (kb): 219412.
Average memory used (kb): N/A
Minor page faults: 175991
Major page faults: 0
Voluntary context switches: 2927