iterations/neb0_image05_iter25_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 09:35:29
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.80 19 2.80
21 2.80
3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 2 2.77 7 2.77 4 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 6 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80
18 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80
32 2.82
7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80
25 2.81
8 0.158 0.161 0.002- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80
22 2.81
9 0.908 0.911 0.002- 13 2.77 4 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.81
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 20 2.80 17 2.80
28 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 26 2.81
27 2.81
13 0.658 0.161 0.002- 6 2.77 9 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80
31 2.81
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80
27 2.81
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.80 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.081- 38 2.76 40 2.76 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77
28 2.78 10 2.80 11 2.80 1 2.80
18 0.742 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 44 2.77 20 2.78 19 2.78
25 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.76 34 2.76 35 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.78
18 2.78 16 2.79 10 2.80 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 22 2.77 30 2.77 31 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 31 2.77 39 2.77 33 2.77 21 2.77 27 2.77 20 2.77 23 2.77
24 2.77 15 2.80 16 2.80 8 2.81
23 0.242 0.994 0.081- 39 2.76 46 2.77 19 2.77 24 2.77 21 2.77 22 2.77 32 2.77 45 2.78
26 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 46 2.77 23 2.77 29 2.77 18 2.77 22 2.77 20 2.78 44 2.78
32 2.78 6 2.80 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 26 2.76 42 2.76 27 2.77 31 2.77 19 2.77 18 2.78 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 28 2.76 32 2.76 27 2.76 25 2.76 19 2.78 43 2.78 47 2.78
23 2.78 12 2.81 3 2.81 4 2.81
27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.76 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.81 16 2.81 12 2.81
28 0.992 0.744 0.081- 40 2.76 26 2.76 34 2.76 32 2.76 27 2.76 20 2.77 30 2.78 17 2.78
47 2.78 12 2.80 9 2.81 10 2.81
29 0.741 0.244 0.081- 48 2.76 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 7 2.80 6 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.80 11 2.80 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.78 14 2.80 15 2.80 13 2.81
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.80 6 2.82
33 0.326 0.327 0.159- 31 2.76 27 2.77 51 2.77 22 2.77 37 2.77 43 2.77 42 2.77 34 2.77
39 2.77 35 2.78 49 2.79 50 2.80
34 0.075 0.577 0.159- 47 2.76 27 2.76 28 2.76 20 2.76 43 2.77 35 2.77 36 2.77 33 2.77
40 2.78 55 2.79 51 2.79 53 2.81
35 0.075 0.327 0.158- 24 2.75 22 2.76 51 2.76 20 2.76 36 2.77 44 2.77 46 2.77 39 2.77
34 2.77 33 2.78 58 2.80 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 44 2.77 35 2.77 41 2.77 55 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.575 0.077 0.159- 30 2.76 21 2.76 31 2.77 33 2.77 40 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.79 52 2.80 56 2.80
38 0.575 0.826 0.159- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.79 61 2.80 64 2.80
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 46 2.77 33 2.77 38 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.825 0.827 0.159- 28 2.76 17 2.76 30 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.79 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 18 2.77 36 2.77 38 2.77 45 2.78 43 2.78
19 2.78 64 2.79 62 2.80 60 2.82
42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.76 29 2.77 31 2.77 33 2.77 48 2.77 37 2.77
43 2.78 49 2.79 52 2.81 60 2.81
43 0.324 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 26 2.78 27 2.78 41 2.78 42 2.78
25 2.78 62 2.79 49 2.80 53 2.80
44 0.825 0.327 0.159- 42 2.76 41 2.77 29 2.77 48 2.77 36 2.77 35 2.77 46 2.77 18 2.77
24 2.78 58 2.79 59 2.80 60 2.81
45 0.325 0.827 0.159- 26 2.76 19 2.76 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 41 2.78
23 2.78 61 2.79 63 2.79 62 2.82
46 0.075 0.077 0.158- 32 2.75 48 2.76 23 2.77 24 2.77 35 2.77 44 2.77 45 2.77 39 2.77
47 2.79 57 2.80 59 2.80 63 2.80
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 63 2.77 40 2.77 54 2.77 26 2.78 28 2.78
46 2.79 48 2.79 32 2.80 53 2.80
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 46 2.76 44 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.79 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.74 60 2.76 50 2.76 42 2.79 53 2.79 62 2.79 33 2.79 43 2.80
51 2.80
50 0.409 0.159 0.238- 51 2.76 56 2.76 49 2.76 61 2.77 52 2.77 57 2.77 37 2.79 39 2.80
33 2.80
51 0.159 0.406 0.236- 57 2.74 50 2.76 35 2.76 58 2.76 33 2.77 53 2.78 34 2.79 49 2.80
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 50 2.77 60 2.77 56 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.159 0.656 0.239- 68 2.58 67 2.75 51 2.78 55 2.79 49 2.79 62 2.80 43 2.80 47 2.80
54 2.81 34 2.81 63 2.82
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.77 40 2.79 63 2.79 55 2.79 48 2.79
53 2.81
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 53 2.79 34 2.79 54 2.79
51 2.81
56 0.658 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80
37 2.80
57 0.159 0.159 0.237- 51 2.74 63 2.76 61 2.77 59 2.77 50 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.239- 65 2.52 49 2.76 58 2.76 62 2.76 59 2.77 52 2.77 64 2.77 44 2.81
42 2.81 41 2.82
61 0.409 0.909 0.237- 63 2.76 62 2.77 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.27 64 2.75 60 2.76 61 2.77 63 2.79 49 2.79 43 2.79 41 2.80
53 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.76 61 2.76 59 2.77 47 2.77 62 2.79 54 2.79 45 2.79 46 2.80
53 2.82
64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.625 0.336 0.317- 71 1.03 66 2.44 60 2.52
66 0.459 0.584 0.312- 69 0.99 62 2.27 65 2.44
67 0.240 0.534 0.324- 70 1.01 68 1.59 53 2.75
68 0.139 0.698 0.327- 70 0.97 67 1.59 53 2.58
69 0.456 0.599 0.346- 66 0.99
70 0.149 0.615 0.313- 68 0.97 67 1.01
71 0.623 0.340 0.353- 65 1.03
72 0.375 0.424 0.355-
73 0.477 0.459 0.372-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658099400 0.660930250 0.001721510
0.408114050 0.911121530 0.001705160
0.408228840 0.661008340 0.001970030
0.158129190 0.911071290 0.001975020
0.908030200 0.410904570 0.001718490
0.908050180 0.161168450 0.001694330
0.658299890 0.410957430 0.001772800
0.157997930 0.161083550 0.001585070
0.908113090 0.911089600 0.001991120
0.907973770 0.661034320 0.001870310
0.657995030 0.911021180 0.001862840
0.158185500 0.660999890 0.001872000
0.658199920 0.161051050 0.001758170
0.408250670 0.410976390 0.002004510
0.408105660 0.160949210 0.001882670
0.158158530 0.410836230 0.001883370
0.741512390 0.744134710 0.080900850
0.741520910 0.493996170 0.080923340
0.491170030 0.744494390 0.080886760
0.991759950 0.494203450 0.080788170
0.491476330 0.994092960 0.080994310
0.241722570 0.244177080 0.080914920
0.241597570 0.994196290 0.080740820
0.991703980 0.243910300 0.080797210
0.490781600 0.494519430 0.081224170
0.241263750 0.743674220 0.081427780
0.241402800 0.494308500 0.081273520
0.992093700 0.743759270 0.081252480
0.741479850 0.244119010 0.080926540
0.741507160 0.993892050 0.080936990
0.491208940 0.244208620 0.081017180
0.992106560 0.993056720 0.081232410
0.325533000 0.326780060 0.158720310
0.074906010 0.576616770 0.158640120
0.074553570 0.326678480 0.158195710
0.824933870 0.576267610 0.158294080
0.575286830 0.077149780 0.158556750
0.575098690 0.826438990 0.158522130
0.324861620 0.076865160 0.158456000
0.824802770 0.827185920 0.158549970
0.575174800 0.576263990 0.158678490
0.575324780 0.327193770 0.158665990
0.324293380 0.577243290 0.159546800
0.824738600 0.326795320 0.158775430
0.325122570 0.826871500 0.158640820
0.074699450 0.076767920 0.158394400
0.076283310 0.824588130 0.160011270
0.825172700 0.077041720 0.158418790
0.411090340 0.406724060 0.237679240
0.409175010 0.158526980 0.237528150
0.158905220 0.405598870 0.236400380
0.658658350 0.159183510 0.237907800
0.158500040 0.656484320 0.238941100
0.906940720 0.910953290 0.237384390
0.905832740 0.659595900 0.236646980
0.657968450 0.909695760 0.237476200
0.158758600 0.158828070 0.237482340
0.908242140 0.408858590 0.237565620
0.908546080 0.159406680 0.237615760
0.658977480 0.408847420 0.238574050
0.408734290 0.908968420 0.237475140
0.410139290 0.658747690 0.238107340
0.159081600 0.910101100 0.237604730
0.658503270 0.658975050 0.237598020
0.625336620 0.335681450 0.317488660
0.459469290 0.584322920 0.312209180
0.239572520 0.534249880 0.324382240
0.139130410 0.698092920 0.326660220
0.456051500 0.598783100 0.346013580
0.149189260 0.614578210 0.312506390
0.622895120 0.340127250 0.352825170
0.374511420 0.423976620 0.354836770
0.476928540 0.459316460 0.372300010
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)
0.65809940 0.66093025 0.00172151
0.40811405 0.91112153 0.00170516
0.40822884 0.66100834 0.00197003
0.15812919 0.91107129 0.00197502
0.90803020 0.41090457 0.00171849
0.90805018 0.16116845 0.00169433
0.65829989 0.41095743 0.00177280
0.15799793 0.16108355 0.00158507
0.90811309 0.91108960 0.00199112
0.90797377 0.66103432 0.00187031
0.65799503 0.91102118 0.00186284
0.15818550 0.66099989 0.00187200
0.65819992 0.16105105 0.00175817
0.40825067 0.41097639 0.00200451
0.40810566 0.16094921 0.00188267
0.15815853 0.41083623 0.00188337
0.74151239 0.74413471 0.08090085
0.74152091 0.49399617 0.08092334
0.49117003 0.74449439 0.08088676
0.99175995 0.49420345 0.08078817
0.49147633 0.99409296 0.08099431
0.24172257 0.24417708 0.08091492
0.24159757 0.99419629 0.08074082
0.99170398 0.24391030 0.08079721
0.49078160 0.49451943 0.08122417
0.24126375 0.74367422 0.08142778
0.24140280 0.49430850 0.08127352
0.99209370 0.74375927 0.08125248
0.74147985 0.24411901 0.08092654
0.74150716 0.99389205 0.08093699
0.49120894 0.24420862 0.08101718
0.99210656 0.99305672 0.08123241
0.32553300 0.32678006 0.15872031
0.07490601 0.57661677 0.15864012
0.07455357 0.32667848 0.15819571
0.82493387 0.57626761 0.15829408
0.57528683 0.07714978 0.15855675
0.57509869 0.82643899 0.15852213
0.32486162 0.07686516 0.15845600
0.82480277 0.82718592 0.15854997
0.57517480 0.57626399 0.15867849
0.57532478 0.32719377 0.15866599
0.32429338 0.57724329 0.15954680
0.82473860 0.32679532 0.15877543
0.32512257 0.82687150 0.15864082
0.07469945 0.07676792 0.15839440
0.07628331 0.82458813 0.16001127
0.82517270 0.07704172 0.15841879
0.41109034 0.40672406 0.23767924
0.40917501 0.15852698 0.23752815
0.15890522 0.40559887 0.23640038
0.65865835 0.15918351 0.23790780
0.15850004 0.65648432 0.23894110
0.90694072 0.91095329 0.23738439
0.90583274 0.65959590 0.23664698
0.65796845 0.90969576 0.23747620
0.15875860 0.15882807 0.23748234
0.90824214 0.40885859 0.23756562
0.90854608 0.15940668 0.23761576
0.65897748 0.40884742 0.23857405
0.40873429 0.90896842 0.23747514
0.41013929 0.65874769 0.23810734
0.15908160 0.91010110 0.23760473
0.65850327 0.65897505 0.23759802
0.62533662 0.33568145 0.31748866
0.45946929 0.58432292 0.31220918
0.23957252 0.53424988 0.32438224
0.13913041 0.69809292 0.32666022
0.45605150 0.59878310 0.34601358
0.14918926 0.61457821 0.31250639
0.62289512 0.34012725 0.35282517
0.37451142 0.42397662 0.35483677
0.47692854 0.45931646 0.37230001
position of ions in cartesian coordinates (Angst):
10.96011405 6.34594556 0.05001402
9.57547439 8.74816613 0.04953901
8.19025743 6.34669534 0.05723413
6.80363915 8.74768374 0.05737910
12.34506691 3.94531500 0.04992628
10.96088907 1.54746467 0.04922438
9.57662537 3.94582254 0.05150412
2.64466538 1.54664950 0.04605011
15.11873592 8.74785955 0.05784684
13.73102270 6.34694479 0.05433702
12.34532313 8.74720261 0.05412000
5.41800550 6.34661421 0.05438612
8.19017384 1.54633745 0.05107908
6.80446019 3.94600458 0.05823585
5.41683965 1.54535963 0.05469611
4.03093708 3.94465883 0.05471644
12.34614504 7.14483617 2.35036493
10.95960935 4.74312199 2.35101832
9.57261861 7.14828965 2.34995558
13.73513320 4.74511219 2.34709130
10.95965137 9.54481929 2.35308017
4.03353666 2.34447501 2.35077370
8.18984376 9.54581142 2.34571567
12.34702545 2.34191351 2.34735394
8.18258877 4.74814609 2.35975815
6.79738651 7.14041476 2.36567352
5.41658208 4.74612083 2.36119189
15.12223332 7.14123137 2.36058063
9.57397292 2.34391745 2.35111128
13.73060404 9.54289025 2.35141488
6.79974153 2.34477784 2.35374460
16.50434351 9.53486980 2.35999755
5.42063976 3.13759049 4.61120804
4.02692076 5.53640665 4.60887833
2.63749323 3.13661517 4.59596714
12.34046786 5.53305417 4.59882503
6.80582245 0.74075639 4.60645623
10.95738281 7.93508367 4.60545043
4.02780583 0.73802360 4.60352920
13.72996713 7.94225535 4.60625925
9.57139437 5.53301942 4.60999307
8.19234922 3.14156275 4.60962991
6.79532627 5.54242220 4.63521957
10.95536610 3.13773701 4.61280941
8.18832057 7.93923643 4.60889866
1.25374423 0.73708994 4.60173957
5.41680724 7.91731257 4.64871354
9.57568267 0.73971884 4.60244816
6.81237075 3.90517568 6.90515551
5.41526792 1.52210250 6.90076598
4.01018252 3.89437213 6.86800154
8.18490379 1.52840619 6.91179573
5.39646094 6.30325780 6.94181558
15.10498235 8.74655076 6.89658940
13.69931151 6.33313375 6.87516586
12.33768104 8.73447654 6.89925670
2.64059571 1.52499342 6.89943509
12.33607488 3.92567045 6.90185457
10.95662079 1.53054897 6.90331126
9.57244101 3.92556320 6.93115190
9.57041527 8.72749296 6.89922591
8.19890660 6.32498963 6.91759284
6.80882023 8.73836843 6.90299081
10.95375316 6.32717263 6.90279587
8.79387642 3.22305751 9.22381176
8.33325341 5.61039752 9.07043012
5.61770294 5.12961943 9.42408689
5.41236696 6.70276427 9.49026771
8.37551998 5.74923746 10.05252952
5.06092890 5.90089478 9.07906479
8.79145282 3.26574402 10.25042265
6.50246266 4.07082676 10.30886449
7.83385545 4.41014350 10.81621375
--------------------------------------------------------------------------------------------------------
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 4535 (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) : 0.4235309E+04 (-0.2539611E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.721806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750276
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407472.06757659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60238844
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00312855
eigenvalues EBANDS = 2476.08363968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.30889545 eV
energy without entropy = 4235.31202400 energy(sigma->0) = 4235.30993830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4339712E+04 (-0.3937017E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.721806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750276
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407472.06757659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60238844
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00406970
eigenvalues EBANDS = -1863.62717729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.40286267 eV
energy without entropy = -104.39879297 energy(sigma->0) = -104.40150611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3222501E+03 (-0.3018041E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.721806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750276
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407472.06757659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60238844
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00999690
eigenvalues EBANDS = -2185.89137470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.65299348 eV
energy without entropy = -426.66299038 energy(sigma->0) = -426.65632578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.8509920E+01 (-0.8403860E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.721806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750276
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407472.06757659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60238844
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01353111
eigenvalues EBANDS = -2194.40482905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16291362 eV
energy without entropy = -435.17644473 energy(sigma->0) = -435.16742399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2909207E+00 (-0.2898744E+00)
number of electron 674.0000010 magnetization 69.7895449
augmentation part 188.6911211 magnetization 54.5895522
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.721806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99991E+01 rms(broyden)= 0.99988E+01
rms(prec ) = 0.10065E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750276
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407472.06757659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60238844
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01389997
eigenvalues EBANDS = -2194.69611861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.45383432 eV
energy without entropy = -435.46773429 energy(sigma->0) = -435.45846764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.5626627E+02 (-0.1137554E+02)
number of electron 674.0000010 magnetization 66.4029473
augmentation part 198.5085222 magnetization 48.1124294
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.014899 electrons x Angstroem
Tr[quadrupol] -14242.612040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.117740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67871E+01 rms(broyden)= 0.67870E+01
rms(prec ) = 0.69671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
1.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53463639
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406743.25158579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.82041668
PAW double counting = 52124.28558692 -50415.58850747
entropy T*S EENTRO = -0.00104814
eigenvalues EBANDS = -2784.17120459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.18755997 eV
energy without entropy = -379.18651184 energy(sigma->0) = -379.18721059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9884
total energy-change (2. order) :-0.1155838E+03 (-0.1552867E+02)
number of electron 674.0000010 magnetization 63.2885287
augmentation part 194.6372506 magnetization 52.2858924
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.713604 electrons x Angstroem
Tr[quadrupol] -14269.090240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014898 eV
added-field ion interaction 16.284808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89199E+01 rms(broyden)= 0.89197E+01
rms(prec ) = 0.99382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8963
1.4318 0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.92229336
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407586.64016000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38890384
PAW double counting = 57413.30630604 -55751.31153480
entropy T*S EENTRO = -0.00262303
eigenvalues EBANDS = -2012.61871488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.77138347 eV
energy without entropy = -494.76876044 energy(sigma->0) = -494.77050913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9865
total energy-change (2. order) : 0.1047812E+03 (-0.5933933E+01)
number of electron 674.0000010 magnetization 61.7400970
augmentation part 201.2966908 magnetization 46.6057550
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.991395 electrons x Angstroem
Tr[quadrupol] -14253.291646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028754 eV
added-field ion interaction -1.918483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38959E+01 rms(broyden)= 0.38957E+01
rms(prec ) = 0.49249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
1.8382 0.6116 0.3056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70514661
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406949.48559190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.16818706
PAW double counting = 60662.33147064 -59035.25006909
entropy T*S EENTRO = -0.00391783
eigenvalues EBANDS = -2496.63951327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.99014176 eV
energy without entropy = -389.98622393 energy(sigma->0) = -389.98883582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10409
total energy-change (2. order) :-0.1444883E+03 (-0.4971960E+01)
number of electron 674.0000010 magnetization 59.1966706
augmentation part 197.0571880 magnetization 46.9167118
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 3.215421 electrons x Angstroem
Tr[quadrupol] -14256.297726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.302468 eV
added-field ion interaction 15.815878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93082E+01 rms(broyden)= 0.93079E+01
rms(prec ) = 0.12927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8504
2.2139 0.7590 0.3094 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.16579344
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406995.23223300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.62783365
PAW double counting = 61378.34220847 -59755.32591304
entropy T*S EENTRO = 0.00773973
eigenvalues EBANDS = -2609.24800865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -534.47843339 eV
energy without entropy = -534.48617312 energy(sigma->0) = -534.48101330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) : 0.1488619E+03 (-0.3517820E+01)
number of electron 674.0000011 magnetization 57.9841787
augmentation part 201.3433179 magnetization 42.9707817
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.789353 electrons x Angstroem
Tr[quadrupol] -14256.383541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018228 eV
added-field ion interaction -8.592906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38667E+01 rms(broyden)= 0.38663E+01
rms(prec ) = 0.42203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
2.2256 0.7488 0.4382 0.2387 0.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.04124930
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407064.00146431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.87169998
PAW double counting = 62555.32988181 -60943.38663112
entropy T*S EENTRO = 0.01445086
eigenvalues EBANDS = -2359.66989956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61656702 eV
energy without entropy = -385.63101788 energy(sigma->0) = -385.62138397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9940
total energy-change (2. order) : 0.1363885E+02 (-0.8926974E+00)
number of electron 674.0000011 magnetization 57.1953334
augmentation part 201.3435926 magnetization 40.5249134
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.292390 electrons x Angstroem
Tr[quadrupol] -14255.864208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002501 eV
added-field ion interaction -4.055347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17293E+01 rms(broyden)= 0.17292E+01
rms(prec ) = 0.19369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
2.0297 0.7349 0.7349 0.3887 0.2578 0.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.59453471
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407046.53805072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.59503397
PAW double counting = 62631.38667054 -61017.99437871
entropy T*S EENTRO = 0.00608221
eigenvalues EBANDS = -2369.21175813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.97772012 eV
energy without entropy = -371.98380234 energy(sigma->0) = -371.97974753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) :-0.7008895E+01 (-0.4290951E+00)
number of electron 674.0000010 magnetization 56.4257867
augmentation part 201.0631237 magnetization 41.2755266
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.210922 electrons x Angstroem
Tr[quadrupol] -14254.970704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001302 eV
added-field ion interaction -0.408162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17543E+01 rms(broyden)= 0.17542E+01
rms(prec ) = 0.18991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
1.9582 0.8136 0.8136 0.4739 0.1141 0.2524 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24291996
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407035.61716239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.56875970
PAW double counting = 62137.57294413 -60517.46082756
entropy T*S EENTRO = -0.00378910
eigenvalues EBANDS = -2393.47360553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.98661478 eV
energy without entropy = -378.98282568 energy(sigma->0) = -378.98535175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) :-0.1079066E+01 (-0.1358924E+00)
number of electron 674.0000010 magnetization 54.0159611
augmentation part 200.8439387 magnetization 37.9487561
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.232252 electrons x Angstroem
Tr[quadrupol] -14254.956567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001578 eV
added-field ion interaction -3.221254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11166E+01 rms(broyden)= 0.11165E+01
rms(prec ) = 0.11641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6805
1.9612 0.9217 0.9217 0.7025 0.3303 0.2885 0.1140 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.42955090
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407046.26765891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.02505079
PAW double counting = 62045.89431014 -60424.14006639
entropy T*S EENTRO = -0.00725093
eigenvalues EBANDS = -2381.18376244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.06568082 eV
energy without entropy = -380.05842989 energy(sigma->0) = -380.06326385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) :-0.3391935E+01 (-0.9399359E-01)
number of electron 674.0000010 magnetization 51.0623477
augmentation part 200.6708739 magnetization 34.9890131
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.273305 electrons x Angstroem
Tr[quadrupol] -14255.363763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002185 eV
added-field ion interaction -13.575938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99165E+00 rms(broyden)= 0.99164E+00
rms(prec ) = 0.10508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.0300 1.0533 1.0533 0.7819 0.5260 0.3753 0.1140 0.2576 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.07425996
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407086.36183018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.58611481
PAW double counting = 62107.43522797 -60485.47274941
entropy T*S EENTRO = -0.01350374
eigenvalues EBANDS = -2331.88928087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45761545 eV
energy without entropy = -383.44411171 energy(sigma->0) = -383.45311421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10539
total energy-change (2. order) :-0.3563520E+01 (-0.9898944E-01)
number of electron 674.0000010 magnetization 48.3719862
augmentation part 200.4488225 magnetization 32.6264450
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.228045 electrons x Angstroem
Tr[quadrupol] -14257.161470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001521 eV
added-field ion interaction -3.162903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85721E+00 rms(broyden)= 0.85719E+00
rms(prec ) = 0.92073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7065
2.0852 1.0982 1.0982 0.8005 0.7430 0.1140 0.3656 0.2806 0.2806 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.48795921
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407133.80055178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37053343
PAW double counting = 62167.18683869 -60545.37588489
entropy T*S EENTRO = -0.00275159
eigenvalues EBANDS = -2296.07142461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.02113551 eV
energy without entropy = -387.01838393 energy(sigma->0) = -387.02021832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.3337998E+01 (-0.9078865E-01)
number of electron 674.0000010 magnetization 45.1655272
augmentation part 200.2727027 magnetization 30.0279609
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.168944 electrons x Angstroem
Tr[quadrupol] -14258.344387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000835 eV
added-field ion interaction 0.681201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71367E+00 rms(broyden)= 0.71365E+00
rms(prec ) = 0.74656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7318
1.9415 1.9415 0.8720 0.7778 0.6654 0.6654 0.3631 0.1140 0.1981 0.2663
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33274965
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407167.34262176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.38312450
PAW double counting = 62155.92963000 -60534.04826279
entropy T*S EENTRO = -0.00775080
eigenvalues EBANDS = -2267.79014868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.35913386 eV
energy without entropy = -390.35138306 energy(sigma->0) = -390.35655026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11379
total energy-change (2. order) :-0.4669482E+01 (-0.1311479E+00)
number of electron 674.0000010 magnetization 41.1341283
augmentation part 200.1649166 magnetization 27.0278297
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.152907 electrons x Angstroem
Tr[quadrupol] -14258.752310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000684 eV
added-field ion interaction -5.770485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66456E+00 rms(broyden)= 0.66455E+00
rms(prec ) = 0.69325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
2.3021 2.3021 0.8840 0.8840 0.7689 0.7689 0.3516 0.3516 0.1140 0.2641
0.1992 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.88121382
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407189.73779840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.45099304
PAW double counting = 62063.22901908 -60440.83306742
entropy T*S EENTRO = -0.01037909
eigenvalues EBANDS = -2241.19274291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.02861587 eV
energy without entropy = -395.01823678 energy(sigma->0) = -395.02515618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11972
total energy-change (2. order) :-0.5206666E+01 (-0.1959156E+00)
number of electron 674.0000010 magnetization 36.7383130
augmentation part 200.1246212 magnetization 24.0721865
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.110679 electrons x Angstroem
Tr[quadrupol] -14259.326620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000358 eV
added-field ion interaction -6.158234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67135E+00 rms(broyden)= 0.67133E+00
rms(prec ) = 0.72042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8160
2.6045 2.6045 0.9852 0.9852 0.7795 0.7795 0.4013 0.4013 0.1140 0.2832
0.2541 0.1973 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.49379080
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407199.17748746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.16880819
PAW double counting = 61910.43023883 -60287.16914749
entropy T*S EENTRO = -0.01029089
eigenvalues EBANDS = -2234.15533938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.23528139 eV
energy without entropy = -400.22499050 energy(sigma->0) = -400.23185109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12109
total energy-change (2. order) :-0.4391016E+01 (-0.1969092E+00)
number of electron 674.0000010 magnetization 30.8700140
augmentation part 200.1396172 magnetization 19.8977309
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.061719 electrons x Angstroem
Tr[quadrupol] -14259.843487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -3.802377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59178E+00 rms(broyden)= 0.59177E+00
rms(prec ) = 0.64863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
3.8712 2.3095 1.2127 1.2127 0.7418 0.7418 0.6121 0.1140 0.3886 0.3504
0.2623 0.2623 0.1994 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84989449
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407199.32550384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.20803217
PAW double counting = 61789.93158656 -60166.06705316
entropy T*S EENTRO = -0.01656175
eigenvalues EBANDS = -2238.39083794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.62629747 eV
energy without entropy = -404.60973572 energy(sigma->0) = -404.62077689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12457
total energy-change (2. order) :-0.4982818E+01 (-0.2469384E+00)
number of electron 674.0000010 magnetization 27.0008983
augmentation part 200.0817408 magnetization 18.0388759
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.050709 electrons x Angstroem
Tr[quadrupol] -14260.124037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -2.972739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53676E+00 rms(broyden)= 0.53675E+00
rms(prec ) = 0.57203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9658
5.1789 2.1506 1.3568 1.3568 0.7646 0.7646 0.6819 0.4713 0.1140 0.3627
0.3627 0.2653 0.2516 0.1980 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67956938
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407190.74738003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.40887239
PAW double counting = 61762.41540775 -60138.71283519
entropy T*S EENTRO = -0.00883092
eigenvalues EBANDS = -2248.82806446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60911506 eV
energy without entropy = -409.60028415 energy(sigma->0) = -409.60617143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11486
total energy-change (2. order) :-0.2368444E+01 (-0.8622039E-01)
number of electron 674.0000010 magnetization 23.3491092
augmentation part 200.0526864 magnetization 15.9232177
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.049792 electrons x Angstroem
Tr[quadrupol] -14260.088249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -2.621904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51502E+00 rms(broyden)= 0.51501E+00
rms(prec ) = 0.54297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0283
6.4808 2.0087 1.5290 1.5290 0.8291 0.8291 0.7018 0.5536 0.3699 0.3699
0.1140 0.2714 0.2499 0.2180 0.1994 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.03040702
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407178.45270142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37284945
PAW double counting = 61782.86158757 -60159.77910666
entropy T*S EENTRO = -0.02416866
eigenvalues EBANDS = -2261.17057252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97755921 eV
energy without entropy = -411.95339055 energy(sigma->0) = -411.96950299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11226
total energy-change (2. order) :-0.1435068E+01 (-0.5550362E-01)
number of electron 674.0000010 magnetization 22.3693810
augmentation part 200.0526207 magnetization 16.8226171
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.049612 electrons x Angstroem
Tr[quadrupol] -14259.909395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -2.464373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50123E+00 rms(broyden)= 0.50122E+00
rms(prec ) = 0.52110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9658
6.4341 2.0131 1.5172 1.5172 0.8255 0.8255 0.7068 0.5511 0.3701 0.3701
0.1140 0.2705 0.2508 0.2172 0.1994 0.1994 0.0365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18793861
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407161.03432380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95261831
PAW double counting = 61808.41807292 -60186.13945756
entropy T*S EENTRO = -0.03098275
eigenvalues EBANDS = -2277.95063851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41262678 eV
energy without entropy = -413.38164403 energy(sigma->0) = -413.40229920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10344
total energy-change (2. order) :-0.6488419E+00 (-0.5976143E-02)
number of electron 674.0000010 magnetization 23.7646156
augmentation part 200.0624384 magnetization 18.7683486
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.042433 electrons x Angstroem
Tr[quadrupol] -14259.852640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -1.981168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50262E+00 rms(broyden)= 0.50262E+00
rms(prec ) = 0.52574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
6.4541 1.9383 1.5029 1.5029 0.8615 0.8221 0.8221 0.7396 0.5614 0.3849
0.3692 0.1140 0.3004 0.2565 0.2565 0.1987 0.2063 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.67116284
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407155.54649506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26979212
PAW double counting = 61806.71824602 -60184.59954129
entropy T*S EENTRO = -0.02888395
eigenvalues EBANDS = -2283.72989536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06146866 eV
energy without entropy = -414.03258471 energy(sigma->0) = -414.05184068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) : 0.2546430E+00 (-0.3552896E-02)
number of electron 674.0000010 magnetization 25.5894664
augmentation part 200.0734209 magnetization 19.7397701
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.050826 electrons x Angstroem
Tr[quadrupol] -14259.931218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction -2.373024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46818E+00 rms(broyden)= 0.46818E+00
rms(prec ) = 0.48708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
6.8556 1.9248 1.7571 1.6274 1.6274 0.8378 0.8378 0.7311 0.5296 0.5296
0.3696 0.3696 0.1140 0.2965 0.2671 0.2530 0.1983 0.2073 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27928368
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407161.25928049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53546588
PAW double counting = 61835.48385657 -60213.46142398
entropy T*S EENTRO = -0.03129796
eigenvalues EBANDS = -2277.53757541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80682571 eV
energy without entropy = -413.77552775 energy(sigma->0) = -413.79639306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) : 0.1864640E+00 (-0.5407831E-02)
number of electron 674.0000010 magnetization 28.5490888
augmentation part 200.1070000 magnetization 21.5989375
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.059959 electrons x Angstroem
Tr[quadrupol] -14259.890485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -2.799477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46120E+00 rms(broyden)= 0.46120E+00
rms(prec ) = 0.48485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
7.0019 3.1299 1.7984 1.7984 1.5625 0.8475 0.8475 0.6970 0.6060 0.6060
0.3870 0.3870 0.1140 0.3325 0.2735 0.2528 0.2528 0.1984 0.2068 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85280052
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407161.06866352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76627025
PAW double counting = 61879.32573976 -60257.62784841
entropy T*S EENTRO = -0.02576412
eigenvalues EBANDS = -2277.02704219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62036171 eV
energy without entropy = -413.59459758 energy(sigma->0) = -413.61177367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10827
total energy-change (2. order) : 0.2135092E+00 (-0.7382882E-02)
number of electron 674.0000010 magnetization 31.3826392
augmentation part 200.1460207 magnetization 22.8953637
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.072754 electrons x Angstroem
Tr[quadrupol] -14259.688375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -3.396834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46398E+00 rms(broyden)= 0.46397E+00
rms(prec ) = 0.48840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
6.7456 4.2928 1.8699 1.8699 1.5047 0.8564 0.8564 0.6685 0.6071 0.6071
0.4631 0.3980 0.1140 0.3432 0.2967 0.2558 0.2558 0.1983 0.2073 0.2263
0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25539423
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407155.38552844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.11723844
PAW double counting = 61925.34200163 -60303.93663332
entropy T*S EENTRO = -0.01264073
eigenvalues EBANDS = -2281.97083029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40685247 eV
energy without entropy = -413.39421174 energy(sigma->0) = -413.40263889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10544
total energy-change (2. order) : 0.2430799E+00 (-0.5535549E-02)
number of electron 674.0000010 magnetization 31.2207587
augmentation part 200.1643650 magnetization 21.7972608
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.087715 electrons x Angstroem
Tr[quadrupol] -14259.494580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction -4.095384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53211E+00 rms(broyden)= 0.53211E+00
rms(prec ) = 0.55232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0341
6.8376 4.0745 1.8628 1.8628 1.5133 0.8552 0.8552 0.6729 0.6157 0.6157
0.4517 0.3999 0.1140 0.3434 0.2965 0.2563 0.2563 0.1984 0.2072 0.2257
0.1744 0.0605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55677445
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407150.76755265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52995012
PAW double counting = 61961.25355659 -60340.02429358
entropy T*S EENTRO = -0.00918970
eigenvalues EBANDS = -2285.88716380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.16377257 eV
energy without entropy = -413.15458286 energy(sigma->0) = -413.16070933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10144
total energy-change (2. order) :-0.1448232E+00 (-0.5036594E-03)
number of electron 674.0000010 magnetization 26.9647733
augmentation part 200.1616862 magnetization 17.5912240
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.086969 electrons x Angstroem
Tr[quadrupol] -14259.493703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction -4.060528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52780E+00 rms(broyden)= 0.52780E+00
rms(prec ) = 0.54811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0191
7.7976 2.4091 1.8025 1.8025 1.6484 1.0100 0.8601 0.8601 0.7048 0.7048
0.6268 0.4878 0.4011 0.1140 0.3304 0.3304 0.2606 0.2606 0.2451 0.1739
0.2080 0.1985 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.59163398
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407150.74485733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37851128
PAW double counting = 61959.28624490 -60338.04390201
entropy T*S EENTRO = -0.00926566
eigenvalues EBANDS = -2285.95110693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30859575 eV
energy without entropy = -413.29933009 energy(sigma->0) = -413.30550720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13819
total energy-change (2. order) :-0.6616530E+00 (-0.1166364E-01)
number of electron 674.0000010 magnetization 19.4565677
augmentation part 200.1508646 magnetization 11.3433337
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.081702 electrons x Angstroem
Tr[quadrupol] -14259.352386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction -3.814621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43350E+00 rms(broyden)= 0.43350E+00
rms(prec ) = 0.44611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
11.4514 2.1002 2.1002 2.0452 1.6535 1.6535 0.9282 0.9282 0.8421 0.8421
0.6252 0.5463 0.4860 0.3676 0.3676 0.1140 0.3076 0.2646 0.2569 0.2482
0.1741 0.2068 0.1984 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83756652
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407141.79332817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54082797
PAW double counting = 61886.61405006 -60265.10050885
entropy T*S EENTRO = -0.01401918
eigenvalues EBANDS = -2295.23898315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97024878 eV
energy without entropy = -413.95622960 energy(sigma->0) = -413.96557572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15641
total energy-change (2. order) :-0.4655790E+00 (-0.3605906E-01)
number of electron 674.0000010 magnetization 12.9346620
augmentation part 200.1361735 magnetization 8.0211537
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.060094 electrons x Angstroem
Tr[quadrupol] -14258.598458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction -2.447175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47999E+00 rms(broyden)= 0.47997E+00
rms(prec ) = 0.48698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
14.1627 2.1274 2.1274 2.0732 1.6731 1.6731 0.9879 0.9879 0.8354 0.8354
0.6185 0.5275 0.5275 0.1140 0.3912 0.3912 0.3167 0.3167 0.2587 0.2587
0.2477 0.1741 0.1984 0.2074 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.20510240
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407106.27966091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79775977
PAW double counting = 61754.16069667 -60132.19106254
entropy T*S EENTRO = -0.03078180
eigenvalues EBANDS = -2332.28202740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43582780 eV
energy without entropy = -414.40504600 energy(sigma->0) = -414.42556720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15174
total energy-change (2. order) :-0.2115774E+00 (-0.1884407E-01)
number of electron 674.0000010 magnetization 8.5576272
augmentation part 200.1433339 magnetization 6.3667477
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.041033 electrons x Angstroem
Tr[quadrupol] -14257.966672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.303672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49061E+00 rms(broyden)= 0.49059E+00
rms(prec ) = 0.49720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
16.1386 2.0874 2.0874 2.0389 1.6688 1.6688 1.0200 1.0200 0.8206 0.8206
0.5780 0.5412 0.5412 0.4317 0.4317 0.1140 0.3250 0.3250 0.2642 0.2642
0.2526 0.2261 0.1741 0.2066 0.1983 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34866194
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407077.47072302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35007287
PAW double counting = 61691.50806080 -60069.56172737
entropy T*S EENTRO = 0.00321437
eigenvalues EBANDS = -2362.00911077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64740516 eV
energy without entropy = -414.65061953 energy(sigma->0) = -414.64847662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13477
total energy-change (2. order) :-0.4844225E+00 (-0.6731222E-02)
number of electron 674.0000010 magnetization 7.8279916
augmentation part 200.1769120 magnetization 6.4166228
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.030235 electrons x Angstroem
Tr[quadrupol] -14257.562796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -0.870400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34370E+00 rms(broyden)= 0.34369E+00
rms(prec ) = 0.35035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
16.4073 2.0856 2.0856 2.0150 1.6659 1.6659 1.0082 1.0082 0.8162 0.8162
0.5655 0.5655 0.4409 0.4409 0.4538 0.1140 0.3259 0.3259 0.2656 0.2656
0.2533 0.1984 0.2063 0.2153 0.1740 0.1973 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78195637
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407059.85693737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73248846
PAW double counting = 61667.83171320 -60046.04349907
entropy T*S EENTRO = 0.01465311
eigenvalues EBANDS = -2379.77634836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13182766 eV
energy without entropy = -415.14648077 energy(sigma->0) = -415.13671203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) :-0.3540517E+00 (-0.6272442E-03)
number of electron 674.0000010 magnetization 8.2877925
augmentation part 200.1821884 magnetization 6.9750860
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.027491 electrons x Angstroem
Tr[quadrupol] -14257.450102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.709390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30645E+00 rms(broyden)= 0.30645E+00
rms(prec ) = 0.31296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
16.2079 2.1258 2.1258 1.9847 1.6875 1.6875 0.9628 0.9628 0.8315 0.8315
0.4576 0.4576 0.5619 0.5619 0.5331 0.3914 0.3914 0.1140 0.3202 0.3202
0.2592 0.2592 0.2498 0.1984 0.2083 0.2060 0.1741 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94297117
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407055.40320814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34909325
PAW double counting = 61674.81881154 -60053.12468052
entropy T*S EENTRO = 0.01349289
eigenvalues EBANDS = -2384.26650556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48587936 eV
energy without entropy = -415.49937225 energy(sigma->0) = -415.49037699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10223
total energy-change (2. order) :-0.1969500E+00 (-0.2357907E-03)
number of electron 674.0000010 magnetization 7.2241651
augmentation part 200.1812733 magnetization 5.8706334
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.028695 electrons x Angstroem
Tr[quadrupol] -14257.414772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -0.740445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30972E+00 rms(broyden)= 0.30972E+00
rms(prec ) = 0.31574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
17.5584 2.2875 2.2875 2.0287 2.0287 1.6064 1.0267 1.0267 0.9416 0.9416
0.8319 0.8319 0.5982 0.5982 0.5935 0.1140 0.3929 0.3929 0.3343 0.3343
0.2743 0.2602 0.2602 0.2440 0.1984 0.2069 0.2041 0.1741 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.91191371
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407054.45508296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15532523
PAW double counting = 61689.45411273 -60067.81366454
entropy T*S EENTRO = 0.01395161
eigenvalues EBANDS = -2385.13353115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68282937 eV
energy without entropy = -415.69678098 energy(sigma->0) = -415.68747991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15135
total energy-change (2. order) :-0.7384817E+00 (-0.4864457E-02)
number of electron 674.0000010 magnetization 4.1338084
augmentation part 200.1956929 magnetization 2.9504189
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.034407 electrons x Angstroem
Tr[quadrupol] -14256.571873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -0.682518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23604E+00 rms(broyden)= 0.23604E+00
rms(prec ) = 0.24503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
20.0123 2.0942 2.0942 2.1715 2.1715 1.5295 1.2061 1.2061 1.0110 1.0110
0.8045 0.8045 0.6343 0.6343 0.5531 0.5531 0.1140 0.4045 0.3556 0.3556
0.3174 0.2724 0.2587 0.2587 0.2464 0.1984 0.2069 0.2038 0.1741 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96983026
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -407023.89580630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24203242
PAW double counting = 61759.24573741 -60138.08618611
entropy T*S EENTRO = 0.01201927
eigenvalues EBANDS = -2415.09308401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42131106 eV
energy without entropy = -416.43333033 energy(sigma->0) = -416.42531748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15040
total energy-change (2. order) :-0.2660035E+00 (-0.4725527E-02)
number of electron 674.0000010 magnetization 2.0551911
augmentation part 200.2251151 magnetization 1.3937753
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.040972 electrons x Angstroem
Tr[quadrupol] -14255.727846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -0.201534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14744E+00 rms(broyden)= 0.14744E+00
rms(prec ) = 0.16542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
21.3953 2.2613 2.2613 1.9542 1.9542 1.4999 1.3128 1.3128 1.0803 1.0803
0.8169 0.8169 0.6542 0.6542 0.6117 0.6117 0.4087 0.1140 0.3553 0.3553
0.3147 0.3100 0.2625 0.2625 0.2537 0.2442 0.1984 0.2069 0.2040 0.1741
0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45080054
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406992.89956281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77818144
PAW double counting = 61775.38254393 -60154.46899057
entropy T*S EENTRO = 0.00385747
eigenvalues EBANDS = -2446.11829054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68731452 eV
energy without entropy = -416.69117199 energy(sigma->0) = -416.68860035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13837
total energy-change (2. order) :-0.2108295E+00 (-0.2055212E-02)
number of electron 674.0000010 magnetization 1.4887083
augmentation part 200.2394989 magnetization 1.2701163
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.048798 electrons x Angstroem
Tr[quadrupol] -14255.152308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 0.342354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12621E+00 rms(broyden)= 0.12620E+00
rms(prec ) = 0.14222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
21.5526 2.3019 2.3019 1.9312 1.9312 1.4978 1.3454 1.3454 1.0919 1.0919
0.8241 0.8241 0.6338 0.6338 0.6256 0.6256 0.4214 0.1140 0.3602 0.3602
0.3292 0.3292 0.2655 0.2655 0.2527 0.2322 0.2322 0.1984 0.2069 0.2033
0.1741 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99466740
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406971.42812324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45481057
PAW double counting = 61773.95805819 -60153.03507030
entropy T*S EENTRO = 0.00061880
eigenvalues EBANDS = -2468.02725149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89814405 eV
energy without entropy = -416.89876285 energy(sigma->0) = -416.89835032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11580
total energy-change (2. order) :-0.1663788E+00 (-0.6044078E-03)
number of electron 674.0000010 magnetization 1.2394822
augmentation part 200.2383918 magnetization 1.1595004
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.011645 electrons x Angstroem
Tr[quadrupol] -14254.792185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.404723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11617E+00 rms(broyden)= 0.11617E+00
rms(prec ) = 0.14163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
21.6338 2.3050 2.3050 1.8997 1.8997 1.5679 1.3815 1.3815 1.1132 1.1132
0.8337 0.8337 0.6731 0.6731 0.5988 0.5988 0.6062 0.4032 0.4032 0.1140
0.3489 0.3489 0.3089 0.2698 0.2589 0.2589 0.2462 0.1984 0.2069 0.2037
0.1741 0.1688 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24765625
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406961.25249773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25863485
PAW double counting = 61776.16108549 -60155.16756375
entropy T*S EENTRO = -0.00029770
eigenvalues EBANDS = -2477.49568624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06452283 eV
energy without entropy = -417.06422512 energy(sigma->0) = -417.06442359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) :-0.1121627E+00 (-0.6006686E-03)
number of electron 674.0000010 magnetization 0.8870657
augmentation part 200.2252129 magnetization 0.8803852
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.000762 electrons x Angstroem
Tr[quadrupol] -14254.398447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.042413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72368E-01 rms(broyden)= 0.72366E-01
rms(prec ) = 0.81450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
22.3429 2.5722 2.5722 1.8939 1.8939 1.6126 1.2058 1.2058 1.2247 1.2247
0.9126 0.9126 0.8007 0.8007 0.6618 0.6618 0.6012 0.4994 0.4113 0.1140
0.3558 0.3558 0.3394 0.2920 0.2627 0.2570 0.2570 0.2454 0.1984 0.2069
0.2039 0.1741 0.1690 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69479602
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406951.08699577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14177333
PAW double counting = 61774.29876434 -60153.10130212
entropy T*S EENTRO = -0.00003295
eigenvalues EBANDS = -2488.30783441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17668555 eV
energy without entropy = -417.17665260 energy(sigma->0) = -417.17667456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12258
total energy-change (2. order) :-0.1445750E+00 (-0.1086468E-02)
number of electron 674.0000010 magnetization 0.6933537
augmentation part 200.2162498 magnetization 0.7787948
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.020865 electrons x Angstroem
Tr[quadrupol] -14253.778442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.285434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81968E-01 rms(broyden)= 0.81963E-01
rms(prec ) = 0.10069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3957
22.7434 2.7611 2.7611 1.9010 1.9010 1.4617 1.4617 1.1740 1.1740 1.1050
1.1050 0.8069 0.8069 0.8729 0.7054 0.6135 0.6135 0.5512 0.4266 0.1140
0.3756 0.3531 0.3531 0.3035 0.2667 0.2590 0.2590 0.2570 0.2454 0.1984
0.2069 0.2038 0.1741 0.1692 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36693628
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406935.45073493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97206229
PAW double counting = 61776.41953893 -60155.05678299
entropy T*S EENTRO = -0.00025155
eigenvalues EBANDS = -2502.75617457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32126053 eV
energy without entropy = -417.32100898 energy(sigma->0) = -417.32117668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11238
total energy-change (2. order) : 0.6957828E-01 (-0.5146888E-03)
number of electron 674.0000010 magnetization 0.1406727
augmentation part 200.2178874 magnetization 0.2728258
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.015462 electrons x Angstroem
Tr[quadrupol] -14253.452758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.998711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67388E-01 rms(broyden)= 0.67387E-01
rms(prec ) = 0.71565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
23.3246 3.2971 2.4589 1.9140 1.9140 1.8674 1.8674 1.2348 1.2348 0.9385
0.9385 0.8782 0.8782 0.8296 0.8296 0.6201 0.6201 0.5846 0.5020 0.4108
0.1140 0.3587 0.3587 0.3447 0.3054 0.2779 0.2601 0.2601 0.2469 0.2469
0.1984 0.2069 0.2039 0.1741 0.1691 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65366551
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406925.22725496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98526668
PAW double counting = 61789.59028441 -60168.31699944
entropy T*S EENTRO = -0.00037111
eigenvalues EBANDS = -2513.12041934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25168225 eV
energy without entropy = -417.25131114 energy(sigma->0) = -417.25155854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11542
total energy-change (2. order) :-0.2749741E-02 (-0.5868480E-03)
number of electron 674.0000010 magnetization -0.1302080
augmentation part 200.2251596 magnetization 0.1022627
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.017740 electrons x Angstroem
Tr[quadrupol] -14253.039200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.092892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66311E-01 rms(broyden)= 0.66310E-01
rms(prec ) = 0.67762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
23.5037 3.4522 1.9187 1.9187 2.1931 2.1931 1.9549 1.2641 1.2641 0.9375
0.9375 0.9028 0.9028 0.8188 0.8188 0.6264 0.6264 0.5910 0.5543 0.4409
0.1140 0.3797 0.3797 0.3389 0.3389 0.2989 0.2723 0.2585 0.2585 0.2461
0.2461 0.1984 0.2069 0.2039 0.1741 0.1691 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55948186
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406911.69923927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92792088
PAW double counting = 61790.02297993 -60168.76013107
entropy T*S EENTRO = 0.00006997
eigenvalues EBANDS = -2526.48966031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25443199 eV
energy without entropy = -417.25450196 energy(sigma->0) = -417.25445531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10855
total energy-change (2. order) :-0.8695314E-01 (-0.1945354E-03)
number of electron 674.0000010 magnetization -0.4820722
augmentation part 200.2278648 magnetization -0.2231480
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.031628 electrons x Angstroem
Tr[quadrupol] -14252.847778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.854150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51236E-01 rms(broyden)= 0.51235E-01
rms(prec ) = 0.54828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
23.9487 4.7398 1.9211 1.9211 2.2084 2.2084 1.7256 1.2495 1.2495 1.2642
1.2642 0.8797 0.8797 0.8067 0.8067 0.6318 0.6318 0.6444 0.6444 0.5172
0.1140 0.4206 0.3901 0.3595 0.3595 0.3146 0.2974 0.2666 0.2582 0.2582
0.2440 0.2440 0.1984 0.2069 0.2039 0.1741 0.1691 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79820397
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406906.61070811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84405385
PAW double counting = 61777.57372890 -60156.20974947
entropy T*S EENTRO = 0.00046811
eigenvalues EBANDS = -2530.92152839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34138513 eV
energy without entropy = -417.34185324 energy(sigma->0) = -417.34154116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12147
total energy-change (2. order) :-0.1048353E+00 (-0.6684263E-03)
number of electron 674.0000010 magnetization -0.5184308
augmentation part 200.2279835 magnetization -0.2413044
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.045609 electrons x Angstroem
Tr[quadrupol] -14252.505674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -2.537699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43890E-01 rms(broyden)= 0.43890E-01
rms(prec ) = 0.45602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
24.1394 5.7873 1.9159 1.9159 2.1850 2.1850 2.0119 1.3765 1.3765 1.2316
1.2316 0.9002 0.9002 0.8176 0.8176 0.6499 0.6499 0.6127 0.6127 0.5716
0.4844 0.4172 0.1140 0.3601 0.3601 0.3501 0.3122 0.2941 0.2657 0.2583
0.2583 0.2439 0.2439 0.1984 0.2069 0.2039 0.1741 0.1691 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.11462296
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406896.58687042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71967180
PAW double counting = 61778.75846581 -60157.42854527
entropy T*S EENTRO = 0.00069460
eigenvalues EBANDS = -2540.20840594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44622045 eV
energy without entropy = -417.44691506 energy(sigma->0) = -417.44645199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11812
total energy-change (2. order) :-0.9548373E-01 (-0.4733197E-03)
number of electron 674.0000010 magnetization -0.2401405
augmentation part 200.2307273 magnetization 0.0055721
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.056958 electrons x Angstroem
Tr[quadrupol] -14252.306526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction -2.999224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36660E-01 rms(broyden)= 0.36660E-01
rms(prec ) = 0.37503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
24.0876 6.7325 2.4705 2.4705 2.1652 1.9149 1.9149 1.2405 1.2405 1.3590
1.3590 0.9232 0.9232 0.8332 0.8332 0.6692 0.6627 0.6627 0.6310 0.6310
0.5228 0.1140 0.4157 0.3684 0.3615 0.3615 0.3113 0.3054 0.2840 0.2620
0.2587 0.2587 0.2436 0.2436 0.1984 0.2069 0.2039 0.1741 0.1691 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.65306432
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406890.53121842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60638047
PAW double counting = 61785.55561637 -60164.30691727
entropy T*S EENTRO = 0.00072265
eigenvalues EBANDS = -2545.70349830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54170418 eV
energy without entropy = -417.54242683 energy(sigma->0) = -417.54194507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11568
total energy-change (2. order) :-0.1125217E+00 (-0.3494631E-03)
number of electron 674.0000010 magnetization -0.1143519
augmentation part 200.2345272 magnetization 0.0287275
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.071875 electrons x Angstroem
Tr[quadrupol] -14252.224289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -3.570241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26166E-01 rms(broyden)= 0.26165E-01
rms(prec ) = 0.27204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
24.0794 7.4204 2.6526 2.6526 1.9157 1.9157 2.1315 1.4527 1.4527 1.2383
1.2383 0.8978 0.8978 0.8422 0.8422 0.7004 0.7004 0.7063 0.6456 0.6456
0.5443 0.4235 0.4235 0.1140 0.3681 0.3681 0.3693 0.3179 0.2958 0.2688
0.2578 0.2578 0.2593 0.2438 0.2438 0.1984 0.2069 0.2039 0.1741 0.1691
0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.08199107
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406888.42517979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49518921
PAW double counting = 61789.87415793 -60168.69404396
entropy T*S EENTRO = 0.00010267
eigenvalues EBANDS = -2547.17058903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65422587 eV
energy without entropy = -417.65432854 energy(sigma->0) = -417.65426010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.6953644E-01 (-0.1203506E-03)
number of electron 674.0000010 magnetization -0.1425717
augmentation part 200.2349527 magnetization -0.0592450
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.083809 electrons x Angstroem
Tr[quadrupol] -14252.232887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -3.662936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21467E-01 rms(broyden)= 0.21466E-01
rms(prec ) = 0.22890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
24.1618 8.4182 2.7599 2.7599 1.9153 1.9153 1.9922 1.9922 1.2326 1.2326
1.3363 0.8737 0.8737 0.8468 0.8468 0.8141 0.8141 0.7715 0.6262 0.6262
0.5785 0.4722 0.4260 0.4260 0.1140 0.3583 0.3583 0.3570 0.3113 0.2964
0.2676 0.2587 0.2587 0.2495 0.2435 0.2435 0.1984 0.2069 0.2039 0.1741
0.1691 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98924159
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406888.48776640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43477369
PAW double counting = 61789.41204209 -60168.25444250
entropy T*S EENTRO = -0.00017642
eigenvalues EBANDS = -2547.00158038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72376231 eV
energy without entropy = -417.72358589 energy(sigma->0) = -417.72370351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10949
total energy-change (2. order) :-0.6184408E-01 (-0.7795471E-04)
number of electron 674.0000010 magnetization -0.1103509
augmentation part 200.2327674 magnetization -0.0506567
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.090834 electrons x Angstroem
Tr[quadrupol] -14252.249593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction -3.698945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16731E-01 rms(broyden)= 0.16730E-01
rms(prec ) = 0.17497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
24.1935 9.5286 2.6992 2.6992 2.1958 2.1958 1.9153 1.9153 1.2322 1.2322
1.1931 0.9532 0.8527 0.8527 0.9012 0.9012 0.7982 0.7982 0.6356 0.6356
0.5929 0.5929 0.4828 0.4349 0.1140 0.3701 0.3640 0.3640 0.3175 0.3153
0.2931 0.1984 0.2069 0.2039 0.2673 0.2583 0.2583 0.2452 0.2452 0.2427
0.1741 0.1691 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.95319643
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406889.33268573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38946300
PAW double counting = 61783.81300238 -60162.62879757
entropy T*S EENTRO = -0.00022209
eigenvalues EBANDS = -2546.16370882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78560639 eV
energy without entropy = -417.78538430 energy(sigma->0) = -417.78553236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10698
total energy-change (2. order) :-0.2676307E-01 (-0.3489300E-04)
number of electron 674.0000010 magnetization -0.1067610
augmentation part 200.2303660 magnetization -0.0636668
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.096824 electrons x Angstroem
Tr[quadrupol] -14252.256784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction -3.654019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11708E-01 rms(broyden)= 0.11708E-01
rms(prec ) = 0.12574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
24.2565 10.3539 2.7274 2.7274 2.2835 2.2835 1.9152 1.9152 1.2344 1.2344
1.1630 1.1630 0.8645 0.8645 0.9116 0.9116 0.7929 0.7929 0.6405 0.6405
0.6578 0.6578 0.4966 0.4390 0.1140 0.4039 0.3620 0.3620 0.3546 0.3188
0.2986 0.2833 0.1984 0.2069 0.2039 0.2666 0.2583 0.2583 0.2445 0.2445
0.2420 0.1741 0.1691 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99808981
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406889.74998890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37415716
PAW double counting = 61780.37001730 -60159.14533801
entropy T*S EENTRO = -0.00025408
eigenvalues EBANDS = -2545.84319875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81236946 eV
energy without entropy = -417.81211538 energy(sigma->0) = -417.81228477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.9169235E-02 (-0.1915733E-04)
number of electron 674.0000010 magnetization -0.0961236
augmentation part 200.2293927 magnetization -0.0572424
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.101666 electrons x Angstroem
Tr[quadrupol] -14252.265673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction -3.533415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81823E-02 rms(broyden)= 0.81821E-02
rms(prec ) = 0.99785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
23.9750 10.6929 2.9472 2.3219 2.3219 1.8316 1.8316 1.5217 1.1426 1.1426
0.9658 0.9658 0.9064 0.7867 0.7867 0.6314 0.6314 0.5874 0.5874 0.4646
0.4203 0.4203 0.3552 0.3496 0.3496 0.1449 0.3185 0.1680 0.1723 0.1753
0.2964 0.1994 0.2078 0.2029 0.2739 0.2541 0.2497 0.2444 0.2410 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11866557
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406889.98394474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37219446
PAW double counting = 61777.84209120 -60156.58565801
entropy T*S EENTRO = -0.00020180
eigenvalues EBANDS = -2545.76883139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82153870 eV
energy without entropy = -417.82133690 energy(sigma->0) = -417.82147143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10608
total energy-change (2. order) :-0.1657842E-02 (-0.1306851E-04)
number of electron 674.0000010 magnetization -0.0946934
augmentation part 200.2282426 magnetization -0.0608619
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.104042 electrons x Angstroem
Tr[quadrupol] -14252.320955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000317 eV
added-field ion interaction -2.995145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63411E-02 rms(broyden)= 0.63408E-02
rms(prec ) = 0.70625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
23.9965 11.1332 3.0030 2.3278 2.3278 1.8047 1.8047 1.1743 1.1743 1.3281
1.3281 0.9487 0.9487 0.7855 0.7855 0.6459 0.6459 0.5764 0.5764 0.5775
0.4187 0.4187 0.1354 0.3850 0.3500 0.3500 0.1675 0.1707 0.1749 0.3158
0.3158 0.2939 0.1992 0.2077 0.2030 0.2694 0.2607 0.2558 0.2412 0.2459
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.65692126
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406890.94469417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38257650
PAW double counting = 61774.17101468 -60152.87481476
entropy T*S EENTRO = -0.00011362
eigenvalues EBANDS = -2545.39823244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82319654 eV
energy without entropy = -417.82308292 energy(sigma->0) = -417.82315867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8448
total energy-change (2. order) :-0.1544242E-02 (-0.5343883E-05)
number of electron 674.0000010 magnetization -0.0563837
augmentation part 200.2281517 magnetization -0.0268208
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.106008 electrons x Angstroem
Tr[quadrupol] -14252.345658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000329 eV
added-field ion interaction -2.735454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47695E-02 rms(broyden)= 0.47694E-02
rms(prec ) = 0.49354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
23.9115 11.3933 3.0373 2.3227 2.3227 1.6961 1.6961 1.3671 1.3671 1.4645
1.4645 0.9299 0.9299 0.7913 0.7913 0.6745 0.6745 0.6310 0.6310 0.6086
0.4318 0.4031 0.4031 0.1394 0.3738 0.3514 0.3324 0.3324 0.1677 0.1712
0.1747 0.3083 0.2934 0.1993 0.2075 0.2031 0.2709 0.2593 0.2540 0.2491
0.2402 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.91660027
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406891.38113105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38291807
PAW double counting = 61774.51946327 -60153.22742297
entropy T*S EENTRO = -0.00008309
eigenvalues EBANDS = -2545.21923130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82474078 eV
energy without entropy = -417.82465770 energy(sigma->0) = -417.82471309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7393
total energy-change (2. order) :-0.4481445E-03 (-0.2213885E-05)
number of electron 674.0000010 magnetization -0.0305557
augmentation part 200.2275926 magnetization -0.0115051
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.108037 electrons x Angstroem
Tr[quadrupol] -14252.372140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction -2.465459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29576E-02 rms(broyden)= 0.29574E-02
rms(prec ) = 0.31398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
23.8675 11.5406 3.0749 2.3027 2.3027 1.6765 1.6765 1.4560 1.4560 1.5634
1.5634 0.9397 0.9397 0.7931 0.7931 0.7948 0.6700 0.6392 0.6083 0.6083
0.5188 0.1400 0.3976 0.3976 0.4111 0.3468 0.3468 0.3529 0.1676 0.1713
0.1743 0.3159 0.1993 0.2075 0.2034 0.2973 0.2858 0.2405 0.2438 0.2486
0.2536 0.2600 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18658277
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406891.89189629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38441710
PAW double counting = 61775.23139936 -60153.94202214
entropy T*S EENTRO = -0.00012839
eigenvalues EBANDS = -2544.97768734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82518893 eV
energy without entropy = -417.82506053 energy(sigma->0) = -417.82514613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6861
total energy-change (2. order) :-0.2391249E-03 (-0.1269023E-05)
number of electron 674.0000010 magnetization -0.0204090
augmentation part 200.2275138 magnetization -0.0086361
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.109645 electrons x Angstroem
Tr[quadrupol] -14252.414483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000352 eV
added-field ion interaction -1.847872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17021E-02 rms(broyden)= 0.17019E-02
rms(prec ) = 0.18727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
23.8449 11.6175 3.1049 2.4675 1.6850 1.6850 1.9632 1.4685 1.4685 1.6123
1.6123 1.2267 0.9251 0.9251 0.7959 0.7959 0.6872 0.6048 0.6048 0.6346
0.5609 0.4391 0.4201 0.4201 0.1387 0.3782 0.3463 0.3374 0.3374 0.1677
0.1708 0.1747 0.3114 0.2962 0.1993 0.2076 0.2033 0.2726 0.2628 0.2398
0.2542 0.2439 0.2484 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80415943
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406892.30418105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38552283
PAW double counting = 61775.52565800 -60154.23725126
entropy T*S EENTRO = -0.00012600
eigenvalues EBANDS = -2545.18335602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82542805 eV
energy without entropy = -417.82530206 energy(sigma->0) = -417.82538605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6537
total energy-change (2. order) :-0.2069241E-03 (-0.5908110E-06)
number of electron 674.0000010 magnetization -0.0140039
augmentation part 200.2275714 magnetization -0.0056917
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.110587 electrons x Angstroem
Tr[quadrupol] -14252.454541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000358 eV
added-field ion interaction -1.203852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11066E-02 rms(broyden)= 0.11064E-02
rms(prec ) = 0.11730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
19.9486 11.2778 2.8595 2.4467 1.8742 1.8742 1.9978 1.2198 1.2198 1.0848
1.0082 1.0082 0.7454 0.7454 0.8531 0.5832 0.5832 0.5963 0.5740 0.4678
0.1201 0.4003 0.3597 0.3597 0.3730 0.3340 0.1665 0.1697 0.1742 0.3117
0.2026 0.2085 0.2887 0.2716 0.2716 0.2609 0.2459 0.2459 0.2400 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44817360
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406892.61629264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38629683
PAW double counting = 61775.51066111 -60154.22185422
entropy T*S EENTRO = -0.00012785
eigenvalues EBANDS = -2545.51663781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82563498 eV
energy without entropy = -417.82550712 energy(sigma->0) = -417.82559236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6226
total energy-change (2. order) :-0.1590551E-03 (-0.3084407E-06)
number of electron 674.0000010 magnetization -0.0136706
augmentation part 200.2274797 magnetization -0.0074245
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.111180 electrons x Angstroem
Tr[quadrupol] -14252.595774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction 1.443443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88615E-03 rms(broyden)= 0.88590E-03
rms(prec ) = 0.96140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
20.2982 11.4310 2.9076 2.5586 1.8883 1.8883 1.9932 1.3361 1.3361 1.0834
0.9528 0.9528 0.9182 0.7521 0.7521 0.5965 0.5965 0.5982 0.5442 0.5442
0.4616 0.1215 0.3807 0.3807 0.3712 0.3555 0.1664 0.1699 0.1740 0.3158
0.3108 0.2027 0.2074 0.2890 0.2703 0.2703 0.2619 0.2461 0.2461 0.2379
0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.09546465
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406892.87189235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38705038
PAW double counting = 61775.57407677 -60154.28490551
entropy T*S EENTRO = -0.00012743
eigenvalues EBANDS = -2547.90960655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82579403 eV
energy without entropy = -417.82566660 energy(sigma->0) = -417.82575156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4465
total energy-change (2. order) :-0.2084624E-03 (-0.1315551E-06)
number of electron 674.0000010 magnetization -0.0121857
augmentation part 200.2274079 magnetization -0.0064415
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.111538 electrons x Angstroem
Tr[quadrupol] -14252.648925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction 2.446456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83117E-03 rms(broyden)= 0.83091E-03
rms(prec ) = 0.88227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
20.3201 11.4332 3.1102 2.7904 1.8885 1.8885 2.0367 1.5181 1.5181 1.0102
1.0102 0.9787 0.9787 0.7619 0.7619 0.8677 0.5852 0.5852 0.6092 0.6002
0.4844 0.1215 0.3842 0.3842 0.3667 0.3667 0.1663 0.1698 0.1740 0.3204
0.3109 0.2925 0.2028 0.2079 0.2167 0.2711 0.2711 0.2645 0.2579 0.2472
0.2396 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09847474
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406893.01670035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38729470
PAW double counting = 61775.54719478 -60154.25762994
entropy T*S EENTRO = -0.00014210
eigenvalues EBANDS = -2548.76864034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82600249 eV
energy without entropy = -417.82586039 energy(sigma->0) = -417.82595513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6163
total energy-change (2. order) :-0.3632013E-03 (-0.3772650E-06)
number of electron 674.0000010 magnetization -0.0089603
augmentation part 200.2274308 magnetization -0.0044288
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.112067 electrons x Angstroem
Tr[quadrupol] -14252.670408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction 2.792421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73571E-03 rms(broyden)= 0.73542E-03
rms(prec ) = 0.77702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
20.6110 11.4962 3.6055 2.8198 1.9520 1.9520 2.0389 1.6052 1.6052 0.9981
0.9981 1.0199 1.0199 0.7671 0.7671 0.8863 0.7061 0.5831 0.5831 0.5992
0.5186 0.4609 0.1228 0.3765 0.3765 0.3668 0.3668 0.1664 0.1699 0.1741
0.3186 0.3119 0.2022 0.2110 0.2093 0.2931 0.2753 0.2706 0.2608 0.2560
0.2468 0.2450 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.44443641
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406893.31500070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38779219
PAW double counting = 61775.55718946 -60154.26800384
entropy T*S EENTRO = -0.00013441
eigenvalues EBANDS = -2548.81679082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82636570 eV
energy without entropy = -417.82623129 energy(sigma->0) = -417.82632089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6206
total energy-change (2. order) :-0.1933325E-03 (-0.3963611E-06)
number of electron 674.0000010 magnetization -0.0060231
augmentation part 200.2272984 magnetization -0.0025197
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.115570 electrons x Angstroem
Tr[quadrupol] -14252.375257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction -2.982183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27106E-02 rms(broyden)= 0.27104E-02
rms(prec ) = 0.39266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
20.9686 11.5576 3.5931 2.8489 1.9376 1.9376 2.0543 1.6022 1.6022 1.0062
1.0062 1.0270 1.0270 0.9471 0.7637 0.7637 0.7255 0.5960 0.5960 0.6195
0.0296 0.5181 0.4955 0.3876 0.3803 0.3803 0.3630 0.3523 0.1651 0.1690
0.1740 0.3128 0.3128 0.2028 0.2108 0.2093 0.2931 0.2724 0.2724 0.2609
0.2565 0.2454 0.2454 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.66980901
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406893.45992479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38804799
PAW double counting = 61775.56925391 -60154.28036822
entropy T*S EENTRO = -0.00014130
eigenvalues EBANDS = -2542.89738164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82655903 eV
energy without entropy = -417.82641773 energy(sigma->0) = -417.82651193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4511
total energy-change (2. order) :-0.2747348E-04 (-0.1469110E-06)
number of electron 674.0000010 magnetization -0.0077684
augmentation part 200.2272483 magnetization -0.0050029
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.117646 electrons x Angstroem
Tr[quadrupol] -14252.233630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction -5.843826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38618E-02 rms(broyden)= 0.38617E-02
rms(prec ) = 0.56735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
12.3011 4.0926 3.3897 2.4228 1.9672 1.9672 2.1956 1.8752 0.9017 0.9017
1.1264 0.9004 0.9004 0.6894 0.6894 0.7374 0.7374 0.6660 0.0108 0.5639
0.4251 0.4251 0.4284 0.3879 0.3523 0.1758 0.1651 0.1690 0.3182 0.3182
0.2032 0.2928 0.2171 0.2768 0.2640 0.2561 0.2531 0.2449 0.2449 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.80815252
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406893.49293013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38818548
PAW double counting = 61775.59339905 -60154.30471924
entropy T*S EENTRO = -0.00014512
eigenvalues EBANDS = -2540.00267508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82658650 eV
energy without entropy = -417.82644139 energy(sigma->0) = -417.82653813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5705
total energy-change (2. order) :-0.2462069E-04 (-0.2895206E-06)
number of electron 674.0000010 magnetization -0.0076066
augmentation part 200.2272051 magnetization -0.0042536
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.119342 electrons x Angstroem
Tr[quadrupol] -14252.140868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -7.708434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61448E-02 rms(broyden)= 0.61448E-02
rms(prec ) = 0.90550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
12.3065 4.0044 3.4619 1.9722 1.9722 2.3470 2.3470 1.8502 0.8937 0.8937
1.0914 1.0914 0.9216 0.8730 0.6614 0.6614 0.7238 0.6428 0.0059 0.5802
0.5345 0.4126 0.4126 0.4003 0.1761 0.1650 0.1691 0.3645 0.3503 0.2031
0.3169 0.3131 0.2926 0.2227 0.2750 0.2534 0.2534 0.2640 0.2447 0.2447
0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.94353227
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406893.45297991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38799946
PAW double counting = 61775.58837737 -60154.29954779
entropy T*S EENTRO = -0.00015086
eigenvalues EBANDS = -2538.17798768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82661112 eV
energy without entropy = -417.82646026 energy(sigma->0) = -417.82656084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2881
total energy-change (2. order) :-0.9861906E-06 (-0.2401476E-07)
number of electron 674.0000010 magnetization -0.0076066
augmentation part 200.2272051 magnetization -0.0042536
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.119766 electrons x Angstroem
Tr[quadrupol] -14252.105814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction -8.450544 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.20141957
Ewald energy TEWEN = 356989.23351270
-Hartree energ DENC = -406893.46256195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38803895
PAW double counting = 61775.58296278 -60154.29417362
entropy T*S EENTRO = -0.00014914
eigenvalues EBANDS = -2537.42629470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82661211 eV
energy without entropy = -417.82646297 energy(sigma->0) = -417.82656240
--------------------------------------------------------------------------------------------------------
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 -73.8321 2 -73.8334 3 -73.8322 4 -73.8339 5 -73.8204
6 -73.8071 7 -73.8176 8 -73.8235 9 -73.8388 10 -73.8266
11 -73.8414 12 -73.8100 13 -73.8330 14 -73.8367 15 -73.8416
16 -73.8300 17 -74.3620 18 -74.3638 19 -74.3469 20 -74.3370
21 -74.3644 22 -74.3587 23 -74.3446 24 -74.3605 25 -74.3290
26 -74.3543 27 -74.3539 28 -74.3575 29 -74.3659 30 -74.3633
31 -74.3595 32 -74.3238 33 -74.3624 34 -74.3521 35 -74.3669
36 -74.3692 37 -74.3637 38 -74.3595 39 -74.3600 40 -74.3668
41 -74.3399 42 -74.3503 43 -74.3486 44 -74.3390 45 -74.3357
46 -74.3555 47 -74.3871 48 -74.3543 49 -73.8496 50 -73.8636
51 -73.8584 52 -73.8745 53 -74.2356 54 -73.8335 55 -73.8509
56 -73.8680 57 -73.8729 58 -73.8552 59 -73.8605 60 -73.8559
61 -73.8710 62 -73.8314 63 -73.8285 64 -73.8725 65 -39.8843
66 -40.2207 67 -39.6781 68 -40.9005 69 -76.9401 70 -77.2808
71 -76.9267 72 -76.0409 73 -95.0810
E-fermi : -0.1885 XC(G=0): -5.1024 alpha+bet : -5.3963
Fermi energy: -0.1885102382
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7069 1.00000
2 -21.7095 1.00000
3 -21.1360 1.00000
4 -20.7718 1.00000
5 -12.5808 1.00000
6 -9.7954 1.00000
7 -9.7786 1.00000
8 -9.5506 1.00000
9 -8.4411 1.00000
10 -7.9730 1.00000
11 -7.9521 1.00000
12 -7.9511 1.00000
13 -7.9472 1.00000
14 -7.9423 1.00000
15 -7.9380 1.00000
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17 -7.3182 1.00000
18 -7.2602 1.00000
19 -7.2330 1.00000
20 -7.0388 1.00000
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22 -7.0144 1.00000
23 -6.9658 1.00000
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27 -6.8626 1.00000
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31 -6.8473 1.00000
32 -6.6472 1.00000
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34 -6.4089 1.00000
35 -6.3966 1.00000
36 -6.1245 1.00000
37 -6.1211 1.00000
38 -6.1141 1.00000
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40 -6.1080 1.00000
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42 -6.1051 1.00000
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44 -6.1008 1.00000
45 -6.0997 1.00000
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50 -6.0829 1.00000
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52 -6.0055 1.00000
53 -6.0028 1.00000
54 -5.9497 1.00000
55 -5.9462 1.00000
56 -5.9395 1.00000
57 -5.9378 1.00000
58 -5.9352 1.00000
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60 -5.7711 1.00000
61 -5.7596 1.00000
62 -5.7558 1.00000
63 -5.7493 1.00000
64 -5.7408 1.00000
65 -5.7314 1.00000
66 -5.6351 1.00000
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68 -5.6225 1.00000
69 -5.6202 1.00000
70 -5.6157 1.00000
71 -5.6132 1.00000
72 -5.5617 1.00000
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76 -5.2724 1.00000
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85 -5.1132 1.00000
86 -5.1072 1.00000
87 -5.1036 1.00000
88 -5.0899 1.00000
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92 -5.0688 1.00000
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107 -4.5990 1.00000
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200 -3.0400 1.00000
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202 -3.0055 1.00000
203 -2.9980 1.00000
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206 -2.9588 1.00000
207 -2.9350 1.00000
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211 -2.8767 1.00000
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240 -2.2030 1.00000
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256 -1.7714 1.00000
257 -1.7610 1.00000
258 -1.7513 1.00000
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270 -1.5409 1.00000
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272 -1.5246 1.00000
273 -1.5117 1.00000
274 -1.5082 1.00000
275 -1.4836 1.00000
276 -1.4711 1.00000
277 -1.4665 1.00000
278 -1.4587 1.00000
279 -1.4431 1.00000
280 -1.4304 1.00000
281 -1.4155 1.00000
282 -1.4144 1.00000
283 -1.4092 1.00000
284 -1.4025 1.00000
285 -1.3961 1.00000
286 -1.3812 1.00000
287 -1.3688 1.00000
288 -1.2629 1.00000
289 -1.2617 1.00000
290 -1.2484 1.00000
291 -1.2436 1.00000
292 -1.2399 1.00000
293 -1.2360 1.00000
294 -1.2221 1.00000
295 -1.1450 1.00000
296 -1.1438 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| |
| 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) -37.83713
E6 (eV) : -20.0166
E8 (eV) : -17.8205
% 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 392426.32839392247.52840************ -224.33039 -156.83951 130.19222
Hartree402738.88527402560.95531************ -191.82338 -137.14125 96.46148
E(xc) -2991.82639 -2991.63651 -3010.03566 -0.11179 -0.16094 0.08038
Local ************************813930.93471 415.31514 297.78450 -221.74319
n-local 305.31710 301.71777 244.77164 0.65469 2.10674 2.25353
augment 3338.19012 3338.57644 3448.39189 -0.31898 -1.02555 -0.66238
Kinetic 9880.93275 9862.62779 10145.24424 0.11926 -3.37809 -5.25314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.80909 -39.75592 -26.92082 0.02716 0.01929 -0.01309
-------------------------------------------------------------------------------------
Total -65.25658 -67.02312 -1.32452 -0.46829 1.36519 1.31581
in kB -33.80663 -34.72180 -0.68618 -0.24260 0.70725 0.68166
external pressure = -23.07 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.658E-01 -.583E+00 0.288E+04 0.523E-01 0.567E+00 -.288E+04 0.127E-01 0.142E-01 -.105E+01 -.804E-03 0.311E-02 -.136E+00
0.348E+00 0.622E+00 0.288E+04 -.360E+00 -.605E+00 -.288E+04 0.946E-02 -.153E-01 -.987E+00 0.286E-02 0.262E-02 -.135E+00
0.148E+01 -.567E+00 0.288E+04 -.144E+01 0.550E+00 -.288E+04 -.390E-01 0.220E-01 -.103E+01 0.126E-02 -.986E-03 -.136E+00
0.144E+01 0.120E+01 0.288E+04 -.145E+01 -.116E+01 -.287E+04 -.887E-03 -.411E-01 -.103E+01 0.129E-02 0.213E-02 -.137E+00
-.433E+00 -.651E+00 0.288E+04 0.400E+00 0.624E+00 -.288E+04 0.306E-01 0.308E-01 -.106E+01 0.570E-03 -.123E-02 -.135E+00
0.678E+00 0.293E+01 0.288E+04 -.665E+00 -.282E+01 -.288E+04 -.949E-02 -.105E+00 -.104E+01 -.219E-02 -.580E-03 -.135E+00
0.158E+01 -.381E+00 0.288E+04 -.151E+01 0.355E+00 -.288E+04 -.777E-01 0.337E-01 -.104E+01 -.331E-02 -.227E-02 -.133E+00
0.202E+00 0.827E+00 0.288E+04 -.230E+00 -.811E+00 -.288E+04 0.277E-01 -.123E-01 -.104E+01 0.343E-02 -.100E-02 -.135E+00
-.543E+00 0.538E+00 0.288E+04 0.576E+00 -.516E+00 -.287E+04 -.232E-01 -.260E-01 -.104E+01 -.265E-02 0.389E-02 -.136E+00
-.144E+01 -.144E+01 0.288E+04 0.141E+01 0.142E+01 -.288E+04 0.321E-01 0.319E-01 -.104E+01 -.122E-02 0.112E-02 -.136E+00
-.122E+01 -.413E-01 0.288E+04 0.121E+01 0.352E-01 -.288E+04 0.978E-02 0.621E-02 -.991E+00 -.151E-02 0.477E-02 -.135E+00
0.454E-01 -.106E+01 0.288E+04 -.347E-01 0.108E+01 -.288E+04 -.856E-02 -.134E-01 -.934E+00 0.766E-03 -.181E-02 -.137E+00
0.529E-01 0.101E+01 0.288E+04 -.121E-01 -.989E+00 -.288E+04 -.386E-01 -.138E-01 -.106E+01 -.384E-02 -.165E-03 -.132E+00
0.138E+00 -.598E+00 0.288E+04 -.111E+00 0.624E+00 -.288E+04 -.245E-01 -.137E-01 -.104E+01 0.297E-03 -.505E-02 -.133E+00
-.941E+00 0.199E+00 0.288E+04 0.921E+00 -.189E+00 -.288E+04 0.208E-01 -.763E-02 -.992E+00 0.259E-02 -.629E-03 -.133E+00
-.109E+01 -.127E+01 0.288E+04 0.105E+01 0.127E+01 -.288E+04 0.442E-01 0.119E-01 -.104E+01 0.246E-02 -.393E-02 -.135E+00
0.289E+00 -.127E+01 0.107E+04 -.278E+00 0.128E+01 -.107E+04 -.128E-01 -.198E-01 -.418E+00 -.117E-02 0.323E-02 -.442E+00
-.129E+01 0.358E-02 0.108E+04 0.129E+01 0.417E-02 -.108E+04 -.184E-01 -.102E-01 -.447E+00 -.351E-02 -.101E-02 -.440E+00
-.200E+01 -.154E+01 0.108E+04 0.196E+01 0.159E+01 -.108E+04 0.348E-01 -.551E-01 -.405E+00 0.377E-03 -.961E-04 -.441E+00
0.366E+01 0.334E+00 0.108E+04 -.363E+01 -.303E+00 -.108E+04 -.611E-01 -.336E-01 -.402E+00 0.288E-02 -.158E-02 -.440E+00
-.862E-01 0.156E+01 0.107E+04 0.710E-01 -.156E+01 -.107E+04 0.117E-01 -.125E-01 -.408E+00 0.250E-02 0.422E-02 -.443E+00
0.306E+01 0.358E+01 0.107E+04 -.304E+01 -.357E+01 -.107E+04 -.386E-01 -.218E-01 -.430E+00 0.545E-02 -.350E-03 -.442E+00
0.132E+01 -.660E+00 0.108E+04 -.132E+01 0.678E+00 -.107E+04 -.249E-02 -.318E-01 -.362E+00 0.347E-02 0.128E-02 -.443E+00
0.156E+01 0.239E+01 0.108E+04 -.152E+01 -.242E+01 -.107E+04 -.623E-01 0.113E-01 -.417E+00 -.194E-03 -.163E-03 -.442E+00
-.339E+01 -.209E-01 0.108E+04 0.334E+01 0.987E-01 -.108E+04 0.734E-01 -.720E-01 -.469E+00 -.225E-02 -.497E-02 -.438E+00
-.875E+00 -.631E+01 0.107E+04 0.866E+00 0.632E+01 -.107E+04 0.133E-01 0.103E-01 -.405E+00 0.209E-02 -.309E-02 -.440E+00
0.118E+01 0.630E+00 0.108E+04 -.119E+01 -.620E+00 -.108E+04 0.869E-02 -.585E-02 -.418E+00 0.288E-02 -.596E-02 -.438E+00
0.242E+01 -.557E+01 0.107E+04 -.238E+01 0.558E+01 -.107E+04 -.411E-01 0.440E-02 -.392E+00 -.130E-02 -.863E-04 -.440E+00
-.283E+01 0.355E+01 0.108E+04 0.284E+01 -.354E+01 -.108E+04 0.709E-02 -.281E-01 -.448E+00 -.627E-02 -.580E-04 -.440E+00
-.112E+01 0.798E+00 0.107E+04 0.112E+01 -.825E+00 -.107E+04 0.444E-02 0.237E-01 -.440E+00 -.302E-02 0.584E-02 -.443E+00
-.161E+01 0.464E+01 0.108E+04 0.155E+01 -.463E+01 -.108E+04 0.717E-01 -.286E-01 -.435E+00 0.103E-02 -.114E-03 -.441E+00
-.152E-01 -.122E+01 0.107E+04 0.419E-01 0.110E+01 -.107E+04 -.227E-01 0.114E+00 -.471E+00 -.293E-02 0.260E-02 -.443E+00
0.127E+02 0.185E+02 -.740E+03 -.126E+02 -.185E+02 0.740E+03 -.510E-01 -.626E-01 0.292E+00 0.529E-02 0.720E-03 -.440E+00
0.185E+02 -.302E+01 -.742E+03 -.184E+02 0.307E+01 0.743E+03 -.977E-01 -.671E-01 0.255E+00 0.380E-02 -.321E-02 -.440E+00
0.904E+01 0.102E+02 -.754E+03 -.911E+01 -.101E+02 0.754E+03 0.258E-01 -.473E-01 0.446E+00 0.364E-02 0.741E-03 -.442E+00
-.874E-01 -.318E+01 -.754E+03 0.633E-01 0.312E+01 0.754E+03 0.599E-02 0.549E-01 0.441E+00 -.931E-03 -.325E-03 -.440E+00
0.438E+01 0.155E+02 -.760E+03 -.434E+01 -.155E+02 0.760E+03 -.368E-01 -.233E-01 0.396E+00 0.408E-03 0.502E-02 -.441E+00
-.526E+01 -.769E+01 -.765E+03 0.523E+01 0.766E+01 0.765E+03 0.386E-01 0.281E-01 0.407E+00 -.118E-02 0.167E-02 -.439E+00
0.345E+01 0.492E+01 -.767E+03 -.348E+01 -.494E+01 0.767E+03 0.216E-01 0.168E-01 0.424E+00 0.449E-02 0.133E-02 -.440E+00
0.742E+01 -.563E+01 -.761E+03 -.738E+01 0.566E+01 0.761E+03 -.401E-01 -.286E-01 0.351E+00 -.911E-03 0.235E-02 -.440E+00
-.168E+02 -.915E+01 -.740E+03 0.168E+02 0.908E+01 0.740E+03 0.206E-01 0.875E-01 0.430E+00 -.585E-02 -.303E-02 -.435E+00
-.808E+01 0.162E+02 -.732E+03 0.816E+01 -.161E+02 0.732E+03 -.638E-01 -.832E-01 0.477E+00 -.259E-02 0.156E-02 -.438E+00
-.201E+01 -.752E+01 -.738E+03 0.184E+01 0.767E+01 0.739E+03 0.164E+00 -.178E+00 0.616E-01 0.307E-02 -.592E-02 -.434E+00
-.133E+02 0.749E+01 -.760E+03 0.133E+02 -.748E+01 0.760E+03 0.451E-01 -.242E-01 0.343E+00 -.645E-02 0.108E-02 -.437E+00
-.684E+01 -.192E+02 -.752E+03 0.683E+01 0.192E+02 0.752E+03 0.980E-02 0.217E-01 0.389E+00 0.181E-02 -.472E-02 -.436E+00
-.323E+01 -.171E+01 -.764E+03 0.317E+01 0.171E+01 0.764E+03 0.522E-01 -.344E-01 0.474E+00 -.278E-04 0.557E-03 -.440E+00
0.510E+01 -.237E+02 -.776E+03 -.507E+01 0.233E+02 0.777E+03 -.462E-01 0.405E+00 -.124E+00 0.280E-03 -.262E-02 -.435E+00
-.458E+01 0.813E+01 -.755E+03 0.464E+01 -.811E+01 0.755E+03 -.460E-01 -.486E-01 0.498E+00 -.491E-02 0.436E-02 -.441E+00
0.270E+02 0.626E+02 -.243E+04 -.267E+02 -.630E+02 0.243E+04 -.330E+00 0.339E+00 0.115E+01 0.441E-02 0.855E-03 -.137E+00
0.367E+02 0.630E+02 -.260E+04 -.366E+02 -.631E+02 0.260E+04 -.448E-01 0.295E-01 0.106E+01 0.323E-02 0.153E-02 -.135E+00
0.782E+02 0.510E+02 -.253E+04 -.786E+02 -.517E+02 0.253E+04 0.281E+00 0.646E+00 0.134E+01 0.429E-02 -.396E-03 -.140E+00
-.575E+01 0.837E+02 -.256E+04 0.574E+01 -.837E+02 0.256E+04 0.215E-01 -.526E-01 0.764E+00 -.134E-02 0.479E-02 -.134E+00
0.369E+02 -.800E+02 -.242E+04 -.366E+02 0.804E+02 0.241E+04 -.310E+00 -.321E+00 0.195E+01 0.501E-02 -.288E-02 -.126E+00
0.193E+02 -.252E+02 -.260E+04 -.194E+02 0.255E+02 0.260E+04 0.996E-01 -.332E+00 0.102E+01 -.831E-03 0.159E-02 -.133E+00
0.530E+02 -.177E+02 -.258E+04 -.536E+02 0.178E+02 0.258E+04 0.585E+00 -.857E-01 0.136E+01 0.706E-03 -.373E-04 -.137E+00
0.845E+01 0.827E+01 -.263E+04 -.849E+01 -.822E+01 0.263E+04 0.320E-01 -.604E-01 0.101E+01 -.124E-02 0.301E-02 -.133E+00
0.885E+01 0.117E+02 -.263E+04 -.883E+01 -.117E+02 0.263E+04 -.470E-01 -.148E-01 0.997E+00 0.189E-02 -.430E-03 -.132E+00
-.210E+02 0.128E+02 -.261E+04 0.209E+02 -.128E+02 0.261E+04 0.714E-01 0.231E-01 0.994E+00 -.385E-02 -.400E-03 -.132E+00
-.391E+02 0.243E+02 -.261E+04 0.391E+02 -.243E+02 0.261E+04 0.355E-02 -.217E-01 0.961E+00 -.381E-02 0.328E-02 -.132E+00
-.907E+02 0.247E+02 -.250E+04 0.906E+02 -.249E+02 0.250E+04 0.122E+00 0.132E+00 0.131E+00 -.485E-02 0.130E-02 -.132E+00
-.201E+02 -.394E+02 -.262E+04 0.200E+02 0.394E+02 0.261E+04 0.407E-01 0.443E-01 0.104E+01 0.180E-03 -.232E-02 -.133E+00
-.438E+02 -.885E+02 -.247E+04 0.443E+02 0.883E+02 0.247E+04 -.403E+00 0.279E+00 0.432E-01 0.198E-04 -.454E-02 -.133E+00
-.771E+01 -.682E+02 -.259E+04 0.790E+01 0.685E+02 0.259E+04 -.189E+00 -.249E+00 0.980E+00 0.181E-02 -.373E-02 -.131E+00
-.555E+02 -.355E+02 -.259E+04 0.555E+02 0.355E+02 0.259E+04 0.643E-02 0.265E-01 0.101E+01 -.594E-02 -.128E-02 -.132E+00
-.212E+02 0.306E+02 -.230E+03 0.214E+02 -.312E+02 0.225E+03 -.192E+00 0.523E+00 0.654E+01 0.147E-04 -.261E-03 0.112E-01
-.150E+02 -.143E+02 -.229E+03 0.149E+02 0.136E+02 0.221E+03 0.183E+00 0.843E+00 0.729E+01 0.257E-03 -.161E-03 0.109E-01
-.194E+01 0.410E+02 -.319E+03 0.561E+01 -.464E+02 0.321E+03 -.366E+01 0.553E+01 -.234E+01 0.796E-03 -.129E-02 0.122E-01
-.128E+02 -.900E+02 -.347E+03 0.159E+02 0.976E+02 0.351E+03 -.295E+01 -.725E+01 -.358E+01 0.619E-03 0.190E-02 0.131E-01
-.144E+03 -.268E+03 -.177E+04 0.158E+03 0.302E+03 0.179E+04 -.145E+02 -.343E+02 -.191E+02 0.234E-02 0.262E-02 0.745E-01
0.169E+03 -.608E+02 -.188E+04 -.206E+03 0.515E+02 0.186E+04 0.362E+02 0.926E+01 0.153E+02 -.279E-02 -.132E-02 0.734E-01
-.204E+03 0.236E+03 -.175E+04 0.228E+03 -.263E+03 0.178E+04 -.228E+02 0.266E+02 -.221E+02 0.233E-02 -.268E-02 0.750E-01
0.269E+03 0.140E+03 -.174E+04 -.312E+03 -.156E+03 0.173E+04 0.419E+02 0.164E+02 0.115E+02 -.114E-02 -.277E-02 0.757E-01
-.627E+02 -.219E+02 -.191E+04 0.592E+02 0.224E+02 0.193E+04 0.438E+01 -.405E+00 -.175E+02 0.129E-02 -.745E-04 0.772E-01
-----------------------------------------------------------------------------------------------
-.385E+02 -.174E+02 0.438E+02 -.227E-12 0.298E-12 0.325E-10 0.385E+02 0.174E+02 -.258E+02 0.336E-02 -.442E-02 -.179E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96011 6.34595 0.05001 -0.001523 0.001347 0.012269
9.57547 8.74817 0.04954 0.000104 0.004358 0.005753
8.19026 6.34670 0.05723 -0.002139 0.003992 0.034691
6.80364 8.74768 0.05738 -0.003448 -0.002250 0.038910
12.34507 3.94532 0.04993 -0.001033 0.002428 0.001865
10.96089 1.54746 0.04922 0.000913 -0.000508 0.019017
9.57663 3.94582 0.05150 -0.003532 0.005347 0.022397
2.64467 1.54665 0.04605 0.002790 0.002923 -0.003647
15.11874 8.74786 0.05785 0.006970 -0.000280 0.041513
13.73102 6.34694 0.05434 0.003266 0.007725 0.014129
12.34532 8.74720 0.05412 0.000822 0.004794 0.017381
5.41801 6.34661 0.05439 0.002791 0.003073 0.044125
8.19017 1.54634 0.05108 -0.001702 0.003439 0.019805
6.80446 3.94600 0.05824 0.002757 0.006691 0.033305
5.41684 1.54536 0.05470 0.003493 0.001773 0.013615
4.03094 3.94466 0.05472 0.006712 0.005139 0.010344
12.34615 7.14484 2.35036 -0.002977 -0.003331 -0.050416
10.95961 4.74312 2.35102 -0.013751 -0.003411 -0.037105
9.57262 7.14829 2.34996 -0.001306 -0.003789 -0.039472
13.73513 4.74511 2.34709 -0.021114 -0.004336 -0.070634
10.95965 9.54482 2.35308 -0.001202 -0.007817 -0.042586
4.03354 2.34448 2.35077 -0.014414 -0.012184 -0.066926
8.18984 9.54581 2.34572 -0.001131 -0.011871 -0.033705
12.34703 2.34191 2.34735 -0.023455 -0.017242 -0.058081
8.18259 4.74815 2.35976 0.016931 0.000848 -0.032693
6.79739 7.14041 2.36567 0.005927 0.012841 -0.003655
5.41658 4.74612 2.36119 0.006355 -0.001751 -0.058757
15.12223 7.14123 2.36058 -0.002703 0.012469 -0.025048
9.57397 2.34392 2.35111 0.010129 -0.015792 -0.044305
13.73060 9.54289 2.35141 0.001415 0.002092 -0.033627
6.79974 2.34478 2.35374 0.019346 -0.013455 -0.050007
16.50434 9.53487 2.36000 0.001085 -0.006734 -0.018552
5.42064 3.13759 4.61121 0.005269 -0.025131 -0.056414
4.02692 5.53641 4.60888 -0.003173 -0.014684 -0.009510
2.63749 3.13662 4.59597 -0.044452 -0.022462 -0.070679
12.34047 5.53305 4.59883 -0.019615 -0.008782 -0.045001
6.80582 0.74076 4.60646 0.005736 -0.002518 -0.017269
10.95738 7.93508 4.60545 0.003284 -0.002412 -0.024239
4.02781 0.73802 4.60353 -0.005438 -0.002809 -0.022558
13.72997 7.94226 4.60626 -0.007566 0.003378 -0.020861
9.57139 5.53302 4.60999 -0.016867 0.009673 -0.010326
8.19235 3.14156 4.60963 0.011431 -0.005318 -0.030053
6.79533 5.54242 4.63522 0.002249 -0.032104 -0.001710
10.95537 3.13774 4.61281 -0.007589 -0.016999 -0.026159
8.18832 7.93924 4.60890 -0.000620 -0.007712 -0.000448
1.25374 0.73709 4.60174 -0.011302 -0.027606 -0.012354
5.41681 7.91731 4.64871 -0.012634 0.007635 0.012207
9.57568 0.73972 4.60245 0.012992 -0.019352 -0.013101
6.81237 3.90518 6.90516 0.000890 -0.041785 0.034685
5.41527 1.52210 6.90077 -0.005627 -0.039148 0.037305
4.01018 3.89437 6.86800 -0.036642 -0.028769 -0.003203
8.18490 1.52841 6.91180 0.011794 -0.014656 0.039525
5.39646 6.30326 6.94182 0.038818 0.005216 -0.050382
15.10498 8.74655 6.89659 -0.012263 -0.007932 0.063532
13.69931 6.33313 6.87517 -0.023101 -0.014529 0.011707
12.33768 8.73448 6.89926 -0.006708 -0.000183 0.033622
2.64060 1.52499 6.89944 -0.024883 -0.032466 0.028136
12.33607 3.92567 6.90185 -0.017757 -0.005697 0.038757
10.95662 1.53055 6.90331 -0.003872 -0.005450 0.048543
9.57244 3.92556 6.93115 -0.009219 -0.011695 0.084001
9.57042 8.72749 6.89923 -0.010504 -0.011416 0.037815
8.19891 6.32499 6.91759 -0.001208 0.033146 -0.071111
6.80882 8.73837 6.90299 0.000017 -0.011437 0.062291
10.95375 6.32717 6.90280 -0.026364 0.001381 0.041050
8.79388 3.22306 9.22381 -0.041859 -0.045890 0.693268
8.33325 5.61040 9.07043 0.061056 0.144803 -0.810030
5.61770 5.12962 9.42409 0.018773 0.081339 0.128458
5.41237 6.70276 9.49027 0.172406 0.367760 0.385197
8.37552 5.74924 10.05253 -0.248995 -0.269927 0.797091
5.06093 5.90089 9.07906 -0.094209 -0.051879 -0.075175
8.79145 3.26574 10.25042 0.537463 -0.151949 -0.881424
6.50246 4.07083 10.30886 -0.989234 0.215229 -0.553731
7.83386 4.41014 10.81621 0.803146 0.086609 0.568648
-----------------------------------------------------------------------------------
total drift: 0.000525 -0.000120 0.003849
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.6637423445 eV
energy without entropy= -455.6635932070 energy(sigma->0) = -455.66369263
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.201 7.789
2 0.375 0.213 7.201 7.789
3 0.375 0.213 7.201 7.789
4 0.375 0.213 7.201 7.789
5 0.375 0.213 7.203 7.790
6 0.375 0.212 7.204 7.790
7 0.375 0.213 7.203 7.790
8 0.374 0.213 7.202 7.789
9 0.375 0.213 7.200 7.789
10 0.374 0.213 7.202 7.789
11 0.375 0.214 7.200 7.789
12 0.376 0.212 7.202 7.789
13 0.375 0.213 7.201 7.789
14 0.375 0.213 7.201 7.789
15 0.375 0.214 7.200 7.789
16 0.375 0.213 7.201 7.789
17 0.365 0.273 7.196 7.834
18 0.365 0.272 7.195 7.832
19 0.365 0.272 7.197 7.834
20 0.365 0.273 7.200 7.838
21 0.366 0.273 7.196 7.835
22 0.365 0.273 7.196 7.835
23 0.365 0.273 7.197 7.835
24 0.365 0.273 7.195 7.833
25 0.364 0.271 7.199 7.835
26 0.365 0.272 7.196 7.833
27 0.365 0.273 7.197 7.835
28 0.365 0.273 7.196 7.834
29 0.365 0.272 7.194 7.831
30 0.366 0.273 7.196 7.834
31 0.365 0.273 7.196 7.835
32 0.364 0.271 7.200 7.835
33 0.366 0.275 7.200 7.840
34 0.366 0.275 7.201 7.842
35 0.366 0.275 7.199 7.841
36 0.366 0.275 7.199 7.840
37 0.365 0.273 7.199 7.837
38 0.365 0.273 7.199 7.837
39 0.365 0.273 7.199 7.837
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.201 7.839
42 0.366 0.273 7.200 7.838
43 0.366 0.274 7.199 7.838
44 0.365 0.273 7.202 7.840
45 0.365 0.272 7.202 7.840
46 0.366 0.273 7.199 7.838
47 0.366 0.275 7.192 7.834
48 0.366 0.273 7.199 7.838
49 0.374 0.217 7.217 7.807
50 0.376 0.216 7.204 7.796
51 0.376 0.215 7.217 7.808
52 0.377 0.219 7.203 7.799
53 0.358 0.246 7.167 7.771
54 0.375 0.214 7.211 7.800
55 0.374 0.213 7.214 7.801
56 0.377 0.216 7.203 7.795
57 0.376 0.217 7.202 7.795
58 0.376 0.215 7.204 7.796
59 0.376 0.216 7.203 7.795
60 0.379 0.221 7.209 7.809
61 0.376 0.216 7.202 7.795
62 0.380 0.220 7.220 7.819
63 0.374 0.213 7.210 7.798
64 0.376 0.217 7.203 7.795
65 1.091 0.586 0.307 1.984
66 1.153 0.672 0.343 2.168
67 1.116 0.701 0.332 2.149
68 1.183 0.638 0.359 2.180
69 0.151 0.633 0.000 0.784
70 0.147 0.641 0.000 0.788
71 0.150 0.634 0.000 0.784
72 0.152 0.632 0.000 0.784
73 0.516 0.678 0.104 1.298
--------------------------------------------------
tot 29.35 21.45 462.29 513.10
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 -0.000 -0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 -0.000 -0.000
70 -0.000 -0.000 -0.000 -0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.01 -0.01
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): 5607.090
User time (sec): 4396.660
System time (sec): 1210.430
Elapsed time (sec): 5618.517
Maximum memory used (kb): 219684.
Average memory used (kb): N/A
Minor page faults: 132580
Major page faults: 8
Voluntary context switches: 3384