./iterations/neb0_image05_iter30_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 18:57:40
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 7 2.77 2 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 2.80
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 2.79 32 2.80
28 2.81
10 0.908 0.661 0.002- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 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 3 2.77 14 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 14 2.77 9 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.80 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.081- 38 2.76 40 2.76 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77
28 2.78 10 2.80 11 2.80 1 2.80
18 0.742 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 44 2.77 20 2.78 25 2.78
19 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.744 0.081- 38 2.76 45 2.77 23 2.77 21 2.77 25 2.77 17 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 35 2.77 34 2.77 27 2.77 28 2.77 22 2.77 17 2.77 18 2.78
24 2.78 16 2.79 10 2.80 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.77 19 2.77 38 2.77 23 2.77 22 2.77 30 2.77 17 2.77
31 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 20 2.77 27 2.77 23 2.77
24 2.77 15 2.80 16 2.80 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 46 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 23 2.78
47 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 2.77 25 2.77 33 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.81 16 2.81
28 0.992 0.744 0.081- 40 2.76 26 2.76 34 2.76 32 2.76 27 2.77 20 2.77 30 2.78 17 2.78
47 2.78 12 2.80 9 2.81 10 2.81
29 0.742 0.244 0.081- 48 2.77 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 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.78 9 2.79 11 2.80 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.77 14 2.80 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.80 6 2.82
33 0.326 0.327 0.159- 31 2.76 27 2.77 37 2.77 51 2.77 22 2.77 43 2.77 42 2.77 39 2.77
34 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 2.77 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 0.074 0.327 0.158- 24 2.75 22 2.76 51 2.76 20 2.77 36 2.77 44 2.77 46 2.77 39 2.77
34 2.77 33 2.78 58 2.81 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 44 2.77 35 2.77 41 2.77 55 2.77 38 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.575 0.077 0.159- 30 2.76 21 2.77 31 2.77 33 2.77 40 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.80
38 0.575 0.826 0.158- 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 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 33 2.77 46 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 2.77 43 2.78
19 2.78 64 2.79 62 2.80 60 2.83
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 41 2.78 26 2.78 27 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 48 2.77 29 2.77 36 2.77 41 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 2.77 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 41 2.77
23 2.78 61 2.79 63 2.79 62 2.81
46 0.075 0.077 0.158- 32 2.75 48 2.76 23 2.77 24 2.77 35 2.77 44 2.77 45 2.77 39 2.77
47 2.79 57 2.80 59 2.80 63 2.80
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.77 54 2.78 26 2.78 28 2.78
46 2.79 48 2.79 53 2.80 32 2.80
48 0.825 0.077 0.158- 32 2.76 30 2.76 46 2.76 29 2.77 44 2.77 37 2.77 40 2.77 42 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.79 43 2.80
51 2.80
50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.80
51 0.159 0.406 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.78 34 2.79 49 2.80
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 60 2.77 56 2.77 50 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.159 0.657 0.239- 68 2.59 67 2.76 51 2.78 49 2.79 55 2.79 43 2.80 62 2.80 47 2.80
54 2.81 34 2.81 63 2.81
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 40 2.79 55 2.79 48 2.80
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 0.238- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 40 2.80
37 2.80
57 0.159 0.159 0.238- 51 2.74 63 2.76 59 2.77 61 2.77 50 2.78 58 2.78 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 2.78 44 2.79 35 2.81
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 42 2.81
44 2.81 41 2.83
61 0.409 0.909 0.238- 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 2.25 64 2.75 61 2.77 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80
53 2.80 45 2.81
63 0.159 0.910 0.238- 57 2.76 61 2.76 59 2.77 47 2.77 62 2.78 54 2.79 45 2.79 46 2.80
53 2.81
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81
36 2.81
65 0.625 0.336 0.318- 71 1.00 66 2.44 60 2.53
66 0.459 0.585 0.312- 69 1.03 62 2.25 65 2.44
67 0.240 0.534 0.325- 70 1.02 68 1.59 53 2.76
68 0.139 0.699 0.327- 70 0.98 67 1.59 53 2.59
69 0.456 0.598 0.347- 66 1.03
70 0.149 0.615 0.312- 68 0.98 67 1.02
71 0.624 0.340 0.352- 65 1.00
72 0.373 0.425 0.355-
73 0.478 0.459 0.373-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658104060 0.660941290 0.001731350
0.408119130 0.911139990 0.001708540
0.408228360 0.661026460 0.001999550
0.158134560 0.911071350 0.002008310
0.908035540 0.410918790 0.001719560
0.908064090 0.161172810 0.001710580
0.658293620 0.410979680 0.001791670
0.158010890 0.161098920 0.001580460
0.908140900 0.911095190 0.002027260
0.907981840 0.661062640 0.001881370
0.658000970 0.911041440 0.001876700
0.158198520 0.661014930 0.001910350
0.658201430 0.161067190 0.001774700
0.408257670 0.411002380 0.002032940
0.408122150 0.160961220 0.001893270
0.158177900 0.410858170 0.001891190
0.741520990 0.744131610 0.080849380
0.741504180 0.493994340 0.080883950
0.491183720 0.744489270 0.080845810
0.991724400 0.494196790 0.080718010
0.491494500 0.994079490 0.080949630
0.241713940 0.244150590 0.080848430
0.241620450 0.994172910 0.080704190
0.991684000 0.243871570 0.080740500
0.490834660 0.494527230 0.081187290
0.241271890 0.743718780 0.081416330
0.241432450 0.494307850 0.081212310
0.992078290 0.743802180 0.081222360
0.741536820 0.244082780 0.080880480
0.741518900 0.993905430 0.080900890
0.491283410 0.244179550 0.080966030
0.992128150 0.993046720 0.081209980
0.325592510 0.326718800 0.158669110
0.074928580 0.576585130 0.158630580
0.074490950 0.326623040 0.158132380
0.824909210 0.576251610 0.158252960
0.575314500 0.077150540 0.158541330
0.575120270 0.826440110 0.158499810
0.324864290 0.076864230 0.158435170
0.824791110 0.827203290 0.158530290
0.575132040 0.576298160 0.158669490
0.575370730 0.327184810 0.158639000
0.324358710 0.577160400 0.159542440
0.824754420 0.326756140 0.158751520
0.325143470 0.826856420 0.158639780
0.074720660 0.076700890 0.158382570
0.076253220 0.824617230 0.160021330
0.825240360 0.076995450 0.158407420
0.411161970 0.406619450 0.237708630
0.409227960 0.158426290 0.237557340
0.158864390 0.405527710 0.236390220
0.658718550 0.159148470 0.237939130
0.158597860 0.656510810 0.238886750
0.906937090 0.910935670 0.237438680
0.905809660 0.659566290 0.236651810
0.657963550 0.909704410 0.237502340
0.158755380 0.158744810 0.237503620
0.908215420 0.408851280 0.237596400
0.908553370 0.159399790 0.237655110
0.658986060 0.408826510 0.238643040
0.408736270 0.908943770 0.237504790
0.410102690 0.658840920 0.238042870
0.159108990 0.910074500 0.237656330
0.658449800 0.658984930 0.237630660
0.625202350 0.335531140 0.317994990
0.459366670 0.584698570 0.311532110
0.239777190 0.534122620 0.324541090
0.138962010 0.698644570 0.326962420
0.455727880 0.597884620 0.346599700
0.148810110 0.614634590 0.312447710
0.624069920 0.339910570 0.352234910
0.372590900 0.424977380 0.354587840
0.477880730 0.459293980 0.372754340
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)
0.65810406 0.66094129 0.00173135
0.40811913 0.91113999 0.00170854
0.40822836 0.66102646 0.00199955
0.15813456 0.91107135 0.00200831
0.90803554 0.41091879 0.00171956
0.90806409 0.16117281 0.00171058
0.65829362 0.41097968 0.00179167
0.15801089 0.16109892 0.00158046
0.90814090 0.91109519 0.00202726
0.90798184 0.66106264 0.00188137
0.65800097 0.91104144 0.00187670
0.15819852 0.66101493 0.00191035
0.65820143 0.16106719 0.00177470
0.40825767 0.41100238 0.00203294
0.40812215 0.16096122 0.00189327
0.15817790 0.41085817 0.00189119
0.74152099 0.74413161 0.08084938
0.74150418 0.49399434 0.08088395
0.49118372 0.74448927 0.08084581
0.99172440 0.49419679 0.08071801
0.49149450 0.99407949 0.08094963
0.24171394 0.24415059 0.08084843
0.24162045 0.99417291 0.08070419
0.99168400 0.24387157 0.08074050
0.49083466 0.49452723 0.08118729
0.24127189 0.74371878 0.08141633
0.24143245 0.49430785 0.08121231
0.99207829 0.74380218 0.08122236
0.74153682 0.24408278 0.08088048
0.74151890 0.99390543 0.08090089
0.49128341 0.24417955 0.08096603
0.99212815 0.99304672 0.08120998
0.32559251 0.32671880 0.15866911
0.07492858 0.57658513 0.15863058
0.07449095 0.32662304 0.15813238
0.82490921 0.57625161 0.15825296
0.57531450 0.07715054 0.15854133
0.57512027 0.82644011 0.15849981
0.32486429 0.07686423 0.15843517
0.82479111 0.82720329 0.15853029
0.57513204 0.57629816 0.15866949
0.57537073 0.32718481 0.15863900
0.32435871 0.57716040 0.15954244
0.82475442 0.32675614 0.15875152
0.32514347 0.82685642 0.15863978
0.07472066 0.07670089 0.15838257
0.07625322 0.82461723 0.16002133
0.82524036 0.07699545 0.15840742
0.41116197 0.40661945 0.23770863
0.40922796 0.15842629 0.23755734
0.15886439 0.40552771 0.23639022
0.65871855 0.15914847 0.23793913
0.15859786 0.65651081 0.23888675
0.90693709 0.91093567 0.23743868
0.90580966 0.65956629 0.23665181
0.65796355 0.90970441 0.23750234
0.15875538 0.15874481 0.23750362
0.90821542 0.40885128 0.23759640
0.90855337 0.15939979 0.23765511
0.65898606 0.40882651 0.23864304
0.40873627 0.90894377 0.23750479
0.41010269 0.65884092 0.23804287
0.15910899 0.91007450 0.23765633
0.65844980 0.65898493 0.23763066
0.62520235 0.33553114 0.31799499
0.45936667 0.58469857 0.31153211
0.23977719 0.53412262 0.32454109
0.13896201 0.69864457 0.32696242
0.45572788 0.59788462 0.34659970
0.14881011 0.61463459 0.31244771
0.62406992 0.33991057 0.35223491
0.37259090 0.42497738 0.35458784
0.47788073 0.45929398 0.37275434
position of ions in cartesian coordinates (Angst):
10.96022691 6.34605156 0.05029990
9.57563304 8.74834337 0.04963721
8.19035256 6.34686932 0.05809175
6.80369902 8.74768432 0.05834625
12.34520494 3.94545153 0.04995737
10.96106746 1.54750653 0.04969648
9.57667920 3.94603617 0.05205234
2.64489426 1.54679707 0.04591618
15.11907524 8.74791322 0.05889680
13.73126916 6.34721670 0.05465834
12.34550130 8.74739714 0.05452266
5.41823322 6.34675861 0.05550028
8.19028005 1.54649242 0.05155932
6.80468187 3.94625413 0.05906181
5.41708905 1.54547494 0.05500406
4.03127346 3.94486949 0.05494363
12.34622320 7.14480640 2.34886960
10.95941372 4.74310441 2.34987394
9.57274200 7.14824049 2.34876588
13.73470214 4.74504825 2.34505298
10.95977815 9.54468996 2.35178210
4.03329414 2.34422067 2.34884200
8.18996783 9.54558694 2.34465148
12.34658923 2.34154165 2.34570637
8.18322028 4.74822098 2.35868670
6.79772377 7.14084260 2.36534087
5.41690721 4.74611459 2.35941359
15.12230034 7.14164337 2.35970557
9.57440371 2.34356959 2.34977313
13.73080837 9.54301872 2.35036609
6.80040602 2.34449873 2.35225856
16.50452744 9.53477378 2.35934590
5.42095995 3.13700230 4.60972056
4.02699560 5.53610285 4.60860117
2.63649164 3.13608286 4.59412726
12.34010577 5.53290055 4.59763040
6.80613344 0.74076368 4.60600824
10.95762827 7.93509443 4.60480198
4.02783027 0.73801467 4.60292404
13.72993415 7.94242213 4.60568750
9.57110972 5.53334750 4.60973160
8.19280899 3.14147672 4.60884579
6.79559108 5.54162633 4.63509290
10.95532430 3.13736083 4.61211477
8.18846869 7.93909164 4.60886845
1.25360781 0.73644635 4.60139588
5.41663495 7.91759198 4.64900581
9.57617632 0.73927458 4.60211783
6.81258500 3.90417127 6.90600936
5.41529680 1.52113572 6.90161402
4.00933537 3.89368889 6.86770636
8.18537698 1.52806976 6.91270594
5.39769230 6.30351214 6.94023659
15.10484443 8.74638158 6.89816666
13.69889148 6.33284944 6.87530619
12.33767467 8.73455960 6.90001613
2.64009846 1.52419400 6.90005332
12.33573812 3.92560026 6.90274880
10.95666342 1.53048281 6.90445447
9.57242022 3.92536243 6.93315622
9.57030058 8.72725628 6.90008731
8.19901764 6.32588478 6.91571984
6.80897644 8.73811303 6.90448992
10.95321512 6.32726750 6.90374414
8.79155455 3.22161430 9.23852187
8.33419807 5.61400434 9.05075961
5.61926664 5.12839754 9.42870187
5.41355797 6.70806096 9.49904735
8.36695136 5.74061067 10.06955772
5.05703784 5.90143611 9.07736000
8.80327656 3.26366356 10.23327417
6.48671771 4.08043559 10.30163247
7.84428767 4.40992766 10.82941313
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4536 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4233591E+04 (-0.2539456E+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] -14251.163052
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 = 1353.65750303
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407440.02312307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46883040
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00281665
eigenvalues EBANDS = 2477.26646490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.59070614 eV
energy without entropy = 4233.59352279 energy(sigma->0) = 4233.59164502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4337735E+04 (-0.3935419E+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] -14251.163052
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 = 1353.65750303
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407440.02312307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46883040
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00287834
eigenvalues EBANDS = -1860.46879663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.14461708 eV
energy without entropy = -104.14173873 energy(sigma->0) = -104.14365763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3226036E+03 (-0.3020449E+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] -14251.163052
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 = 1353.65750303
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407440.02312307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46883040
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01016478
eigenvalues EBANDS = -2183.08540994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.74818726 eV
energy without entropy = -426.75835205 energy(sigma->0) = -426.75157552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8492743E+01 (-0.8387145E+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] -14251.163052
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 = 1353.65750303
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407440.02312307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46883040
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01367720
eigenvalues EBANDS = -2191.58166504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.24092995 eV
energy without entropy = -435.25460715 energy(sigma->0) = -435.24548902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.2966851E+00 (-0.2956409E+00)
number of electron 674.0000010 magnetization 69.7893975
augmentation part 188.6851076 magnetization 54.5857479
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14251.163052
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) = 0.99448E+01 rms(broyden)= 0.99445E+01
rms(prec ) = 0.10011E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750303
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407440.02312307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46883040
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01395832
eigenvalues EBANDS = -2191.87863128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.53761507 eV
energy without entropy = -435.55157339 energy(sigma->0) = -435.54226784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.5636832E+02 (-0.1139935E+02)
number of electron 674.0000010 magnetization 66.4036594
augmentation part 198.5151795 magnetization 48.1316417
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.001123 electrons x Angstroem
Tr[quadrupol] -14242.136640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67439E+01 rms(broyden)= 0.67437E+01
rms(prec ) = 0.69232E+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 = 1353.64350506
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406712.36071504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.67132737
PAW double counting = 52083.14932594 -50374.43961709
entropy T*S EENTRO = 0.00064879
eigenvalues EBANDS = -2780.20569292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.16929406 eV
energy without entropy = -379.16994285 energy(sigma->0) = -379.16951032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9858
total energy-change (2. order) :-0.1127631E+03 (-0.1530887E+02)
number of electron 674.0000011 magnetization 63.2680297
augmentation part 194.6627310 magnetization 52.4566521
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.335260 electrons x Angstroem
Tr[quadrupol] -14267.883938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003288 eV
added-field ion interaction 7.652608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88629E+01 rms(broyden)= 0.88627E+01
rms(prec ) = 0.98468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
1.4266 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.30170298
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407548.04229024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.19902711
PAW double counting = 57300.55601364 -55638.41800092
entropy T*S EENTRO = -0.00897953
eigenvalues EBANDS = -2004.89177912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.93238224 eV
energy without entropy = -491.92340271 energy(sigma->0) = -491.92938906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9797
total energy-change (2. order) : 0.1107989E+03 (-0.5692653E+01)
number of electron 674.0000011 magnetization 61.0759494
augmentation part 201.5665532 magnetization 45.9593161
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.642338 electrons x Angstroem
Tr[quadrupol] -14252.127840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012071 eV
added-field ion interaction -5.079476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28045E+01 rms(broyden)= 0.28043E+01
rms(prec ) = 0.33286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
1.9396 0.6483 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.56083698
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406914.53505646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.34439488
PAW double counting = 60509.48538025 -58882.25238113
entropy T*S EENTRO = -0.00307530
eigenvalues EBANDS = -2485.10548715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13346410 eV
energy without entropy = -381.13038880 energy(sigma->0) = -381.13243900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.1461527E+03 (-0.4485482E+01)
number of electron 674.0000010 magnetization 59.3199462
augmentation part 196.7778076 magnetization 46.9148905
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 3.147627 electrons x Angstroem
Tr[quadrupol] -14256.821134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.289848 eV
added-field ion interaction 24.890787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91064E+01 rms(broyden)= 0.91062E+01
rms(prec ) = 0.12628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8363
2.1589 0.7355 0.3173 0.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.25332288
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406999.01564210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.48640724
PAW double counting = 61383.58214194 -59759.85110124
entropy T*S EENTRO = 0.00467801
eigenvalues EBANDS = -2573.11791913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -527.28618855 eV
energy without entropy = -527.29086657 energy(sigma->0) = -527.28774789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) : 0.1496180E+03 (-0.2546109E+01)
number of electron 674.0000011 magnetization 58.2446796
augmentation part 201.2783749 magnetization 41.8360756
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.652579 electrons x Angstroem
Tr[quadrupol] -14255.216726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012459 eV
added-field ion interaction -9.054558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25564E+01 rms(broyden)= 0.25560E+01
rms(prec ) = 0.27666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7568
2.1430 0.7185 0.5262 0.2810 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.58536688
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407016.97720448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.45378904
PAW double counting = 62128.52274495 -60511.83905188
entropy T*S EENTRO = -0.00136794
eigenvalues EBANDS = -2367.78435761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.66815720 eV
energy without entropy = -377.66678926 energy(sigma->0) = -377.66770122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10011
total energy-change (2. order) : 0.2299039E+01 (-0.6092579E+00)
number of electron 674.0000011 magnetization 57.0693560
augmentation part 201.1228064 magnetization 40.1052252
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.174983 electrons x Angstroem
Tr[quadrupol] -14254.825848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000896 eV
added-field ion interaction -5.560397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13794E+01 rms(broyden)= 0.13793E+01
rms(prec ) = 0.15151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
2.0193 0.7818 0.7818 0.3312 0.2760 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.09109087
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407017.52136574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.00877704
PAW double counting = 62138.30015262 -60520.21738351
entropy T*S EENTRO = 0.00335176
eigenvalues EBANDS = -2367.40566472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.36911783 eV
energy without entropy = -375.37246959 energy(sigma->0) = -375.37023509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) :-0.5346517E+01 (-0.2876137E+00)
number of electron 674.0000011 magnetization 55.9109588
augmentation part 200.9392939 magnetization 39.9694718
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.213316 electrons x Angstroem
Tr[quadrupol] -14254.168054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001331 eV
added-field ion interaction -4.869127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14444E+01 rms(broyden)= 0.14443E+01
rms(prec ) = 0.15282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
2.0099 0.8417 0.8417 0.5050 0.2779 0.2779 0.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.78192495
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407004.85436539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90759592
PAW double counting = 61885.33270848 -60263.15113566
entropy T*S EENTRO = -0.00828427
eigenvalues EBANDS = -2387.09600252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.71563467 eV
energy without entropy = -380.70735039 energy(sigma->0) = -380.71287324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10238
total energy-change (2. order) :-0.1292952E+01 (-0.1031000E+00)
number of electron 674.0000011 magnetization 53.3797043
augmentation part 200.7475463 magnetization 37.2850303
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.283960 electrons x Angstroem
Tr[quadrupol] -14253.983952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002359 eV
added-field ion interaction -14.953927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11995E+01 rms(broyden)= 0.11994E+01
rms(prec ) = 0.12701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
2.1059 0.9864 0.7665 0.7665 0.3194 0.3194 0.1144 0.2167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.69609737
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407022.18647236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.78462939
PAW double counting = 61908.26332054 -60285.73334835
entropy T*S EENTRO = -0.00315956
eigenvalues EBANDS = -2360.20157753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.00858668 eV
energy without entropy = -382.00542713 energy(sigma->0) = -382.00753350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10082
total energy-change (2. order) :-0.1599767E+01 (-0.4228505E-01)
number of electron 674.0000011 magnetization 49.8478033
augmentation part 200.5740715 magnetization 33.9284266
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.181211 electrons x Angstroem
Tr[quadrupol] -14255.882512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000961 eV
added-field ion interaction -4.136297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82139E+00 rms(broyden)= 0.82137E+00
rms(prec ) = 0.83595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
2.1456 1.1192 1.1192 0.6698 0.6698 0.3123 0.3123 0.1145 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51512558
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407072.07365346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.18108588
PAW double counting = 62100.99178467 -60480.15782573
entropy T*S EENTRO = -0.01241650
eigenvalues EBANDS = -2319.42437815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60835388 eV
energy without entropy = -383.59593737 energy(sigma->0) = -383.60421504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.5281016E+01 (-0.1167146E+00)
number of electron 674.0000011 magnetization 46.2772820
augmentation part 200.3882756 magnetization 30.7716014
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.227780 electrons x Angstroem
Tr[quadrupol] -14256.912687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001518 eV
added-field ion interaction -12.675007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78684E+00 rms(broyden)= 0.78681E+00
rms(prec ) = 0.82763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7487
2.1048 1.5742 1.1841 0.6640 0.6640 0.1145 0.3563 0.3068 0.3068 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.97585795
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407121.24471469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.79264848
PAW double counting = 62056.89656495 -60435.80240283
entropy T*S EENTRO = -0.00747262
eigenvalues EBANDS = -2263.87177540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88937033 eV
energy without entropy = -388.88189770 energy(sigma->0) = -388.88687945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11700
total energy-change (2. order) :-0.4605923E+01 (-0.1504460E+00)
number of electron 674.0000011 magnetization 41.4960752
augmentation part 200.1972306 magnetization 27.1477161
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.236360 electrons x Angstroem
Tr[quadrupol] -14257.838446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001634 eV
added-field ion interaction -15.973291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71666E+00 rms(broyden)= 0.71664E+00
rms(prec ) = 0.75999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8370
2.4070 2.4070 0.9645 0.7755 0.7755 0.6593 0.1145 0.3090 0.3090 0.2114
0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.67745819
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407156.44024740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.19421578
PAW double counting = 61935.27408009 -60313.47298124
entropy T*S EENTRO = -0.00702814
eigenvalues EBANDS = -2228.09271400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.49529288 eV
energy without entropy = -393.48826474 energy(sigma->0) = -393.49295017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12271
total energy-change (2. order) :-0.6090626E+01 (-0.2518081E+00)
number of electron 674.0000011 magnetization 36.3983702
augmentation part 200.0987611 magnetization 23.5630612
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.158545 electrons x Angstroem
Tr[quadrupol] -14258.849744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000735 eV
added-field ion interaction -11.187570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69674E+00 rms(broyden)= 0.69672E+00
rms(prec ) = 0.73965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
3.2272 2.6693 0.9130 0.9130 0.7513 0.7513 0.1145 0.3211 0.3211 0.3328
0.2125 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.46407743
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407172.68217295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.43845318
PAW double counting = 61692.72737110 -60069.39595848
entropy T*S EENTRO = -0.01141203
eigenvalues EBANDS = -2220.49820144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.58591936 eV
energy without entropy = -399.57450733 energy(sigma->0) = -399.58211535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12293
total energy-change (2. order) :-0.5085663E+01 (-0.2506106E+00)
number of electron 674.0000011 magnetization 33.2679068
augmentation part 200.0955704 magnetization 22.3270407
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.093553 electrons x Angstroem
Tr[quadrupol] -14259.528852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -6.322314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70421E+00 rms(broyden)= 0.70419E+00
rms(prec ) = 0.77465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9230
4.1880 2.4495 1.0132 1.0132 0.7023 0.7023 0.4373 0.1145 0.3283 0.3283
0.2835 0.2100 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.32981364
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407175.73865235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.19649459
PAW double counting = 61501.00008337 -59876.44927328
entropy T*S EENTRO = -0.01255795
eigenvalues EBANDS = -2225.36941420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.67158235 eV
energy without entropy = -404.65902440 energy(sigma->0) = -404.66739637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11342
total energy-change (2. order) :-0.2828070E+01 (-0.9645905E-01)
number of electron 674.0000011 magnetization 30.4772741
augmentation part 200.0582565 magnetization 20.6370105
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.087774 electrons x Angstroem
Tr[quadrupol] -14259.756359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction -5.669932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62574E+00 rms(broyden)= 0.62573E+00
rms(prec ) = 0.68029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9346
4.8123 2.3593 1.0853 1.0853 0.6812 0.6812 0.5333 0.4310 0.1145 0.3070
0.3070 0.2693 0.2091 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.98222594
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407174.13617740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.13176674
PAW double counting = 61473.75938383 -59849.11360370
entropy T*S EENTRO = -0.00920541
eigenvalues EBANDS = -2228.48596647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.49965263 eV
energy without entropy = -407.49044723 energy(sigma->0) = -407.49658416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.2165766E+01 (-0.6534912E-01)
number of electron 674.0000011 magnetization 24.3235348
augmentation part 200.0238647 magnetization 15.3109890
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.097604 electrons x Angstroem
Tr[quadrupol] -14259.803750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction -6.013704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50358E+00 rms(broyden)= 0.50357E+00
rms(prec ) = 0.53151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
7.4132 2.1672 1.3893 1.3893 0.8134 0.8134 0.7139 0.5353 0.1145 0.3350
0.3102 0.3102 0.2557 0.2120 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.63840010
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407168.45390792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.32243514
PAW double counting = 61498.25276345 -59873.97746234
entropy T*S EENTRO = -0.00840737
eigenvalues EBANDS = -2233.81116383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66541892 eV
energy without entropy = -409.65701156 energy(sigma->0) = -409.66261647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12847
total energy-change (2. order) :-0.3091678E+01 (-0.1871323E+00)
number of electron 674.0000011 magnetization 21.4209186
augmentation part 200.0582696 magnetization 15.0135519
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.086702 electrons x Angstroem
Tr[quadrupol] -14259.464204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction -4.565933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51064E+00 rms(broyden)= 0.51063E+00
rms(prec ) = 0.52861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
8.4059 2.1482 1.4819 1.4819 0.8494 0.8494 0.6948 0.5520 0.1145 0.3442
0.3124 0.3124 0.2584 0.2518 0.2112 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.08623024
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407135.42050293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56693811
PAW double counting = 61536.17805721 -59912.92728997
entropy T*S EENTRO = -0.03006013
eigenvalues EBANDS = -2267.58239370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75709733 eV
energy without entropy = -412.72703720 energy(sigma->0) = -412.74707728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10911
total energy-change (2. order) :-0.1213126E+01 (-0.2751884E-01)
number of electron 674.0000011 magnetization 20.4640986
augmentation part 200.0662909 magnetization 15.5435674
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.069616 electrons x Angstroem
Tr[quadrupol] -14259.192864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -3.458421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52899E+00 rms(broyden)= 0.52898E+00
rms(prec ) = 0.55558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
8.4235 2.1499 1.4824 1.4824 0.8505 0.8505 0.6938 0.5522 0.1145 0.3439
0.3121 0.3121 0.2571 0.2502 0.2111 0.1924 0.0158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.19381998
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407116.16858843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30134308
PAW double counting = 61527.40749643 -59904.42880887
entropy T*S EENTRO = -0.02833010
eigenvalues EBANDS = -2287.61907908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97022315 eV
energy without entropy = -413.94189306 energy(sigma->0) = -413.96077979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.5095523E+00 (-0.5093457E-02)
number of electron 674.0000011 magnetization 20.3879593
augmentation part 200.0747384 magnetization 15.9567133
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.053045 electrons x Angstroem
Tr[quadrupol] -14259.160687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction -2.160415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54211E+00 rms(broyden)= 0.54211E+00
rms(prec ) = 0.57385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
8.3054 2.1236 1.4910 1.4910 0.8450 0.8450 0.6944 0.3905 0.5521 0.3511
0.3198 0.3198 0.1145 0.2717 0.2576 0.2106 0.1927 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.49188593
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407110.69445437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78745422
PAW double counting = 61512.79723162 -59889.77850686
entropy T*S EENTRO = -0.02467969
eigenvalues EBANDS = -2294.43063015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47977547 eV
energy without entropy = -414.45509578 energy(sigma->0) = -414.47154891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) :-0.4760783E-01 (-0.1070956E-02)
number of electron 674.0000011 magnetization 19.7242372
augmentation part 200.0749988 magnetization 15.3368098
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.049873 electrons x Angstroem
Tr[quadrupol] -14259.167578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -1.882393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54243E+00 rms(broyden)= 0.54243E+00
rms(prec ) = 0.57466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0074
8.4021 2.1279 1.4939 1.4939 0.8455 0.8455 0.6980 0.5527 0.2306 0.2306
0.3513 0.3193 0.3193 0.1145 0.2777 0.2564 0.2113 0.1930 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76991769
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407110.37482994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74036090
PAW double counting = 61511.12991688 -59888.10282650
entropy T*S EENTRO = -0.02435244
eigenvalues EBANDS = -2295.03749373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52738330 eV
energy without entropy = -414.50303086 energy(sigma->0) = -414.51926582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10525
total energy-change (2. order) :-0.9535624E-01 (-0.9312650E-03)
number of electron 674.0000011 magnetization 22.7481172
augmentation part 200.0719944 magnetization 18.7128119
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.049920 electrons x Angstroem
Tr[quadrupol] -14259.095312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -1.735249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54736E+00 rms(broyden)= 0.54736E+00
rms(prec ) = 0.57259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0818
8.0171 2.3211 2.0719 1.5364 1.5364 0.8516 0.8516 0.7101 0.5528 0.5030
0.5030 0.1145 0.3402 0.3139 0.3139 0.2828 0.2558 0.2118 0.1933 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.91706097
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407107.20831160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61809768
PAW double counting = 61497.30588794 -59874.19229504
entropy T*S EENTRO = -0.02134250
eigenvalues EBANDS = -2298.41376082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62273954 eV
energy without entropy = -414.60139704 energy(sigma->0) = -414.61562537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13905
total energy-change (2. order) : 0.4156720E+00 (-0.8392983E-02)
number of electron 674.0000011 magnetization 26.0271221
augmentation part 200.1058884 magnetization 20.1557153
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.054271 electrons x Angstroem
Tr[quadrupol] -14259.298832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -2.048418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49451E+00 rms(broyden)= 0.49450E+00
rms(prec ) = 0.52862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1224
7.9094 3.8371 1.8134 1.8134 1.6025 0.8531 0.8531 0.7029 0.5518 0.5518
0.5368 0.1145 0.3621 0.3274 0.3274 0.3000 0.3000 0.2548 0.2118 0.1933
0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.60387868
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407117.78172279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18231841
PAW double counting = 61553.12785423 -59930.30427133
entropy T*S EENTRO = -0.03045626
eigenvalues EBANDS = -2287.37659236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.20706758 eV
energy without entropy = -414.17661132 energy(sigma->0) = -414.19691549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14508
total energy-change (2. order) : 0.5453193E+00 (-0.9271929E-02)
number of electron 674.0000011 magnetization 29.6921949
augmentation part 200.1436895 magnetization 21.9166924
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.076215 electrons x Angstroem
Tr[quadrupol] -14259.384249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction -3.104058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44611E+00 rms(broyden)= 0.44610E+00
rms(prec ) = 0.47324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
7.6496 5.7418 1.9784 1.9784 1.4792 0.8860 0.8860 0.6030 0.6030 0.6315
0.4968 0.4968 0.1145 0.3730 0.3394 0.3100 0.3100 0.2541 0.2118 0.2393
0.1932 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.54815516
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407124.32608306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90483403
PAW double counting = 61627.00926166 -60004.59942648
entropy T*S EENTRO = -0.01831878
eigenvalues EBANDS = -2279.55209460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66174823 eV
energy without entropy = -413.64342946 energy(sigma->0) = -413.65564197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14293
total energy-change (2. order) : 0.4670405E+00 (-0.8048581E-02)
number of electron 674.0000011 magnetization 31.7014315
augmentation part 200.1588162 magnetization 22.4971184
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.104857 electrons x Angstroem
Tr[quadrupol] -14259.333426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction -4.583440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52204E+00 rms(broyden)= 0.52203E+00
rms(prec ) = 0.55004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
7.4944 6.2382 1.9972 1.9972 1.4632 0.8902 0.8902 0.6061 0.6061 0.6229
0.4721 0.4721 0.4268 0.1145 0.3364 0.3088 0.3088 0.2536 0.2118 0.2395
0.1932 0.1540 0.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.06862107
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407126.22404974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63693759
PAW double counting = 61707.01547065 -60085.08844404
entropy T*S EENTRO = -0.01120502
eigenvalues EBANDS = -2275.96396209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.19470773 eV
energy without entropy = -413.18350272 energy(sigma->0) = -413.19097273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11913
total energy-change (2. order) : 0.4593310E+00 (-0.2285834E-02)
number of electron 674.0000011 magnetization 25.4572301
augmentation part 200.1639772 magnetization 15.7591911
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.112526 electrons x Angstroem
Tr[quadrupol] -14259.372489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction -4.918652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58754E+00 rms(broyden)= 0.58754E+00
rms(prec ) = 0.61673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
8.9133 3.2100 1.9592 1.9592 1.5498 1.1043 0.8871 0.8871 0.6299 0.6080
0.6080 0.5774 0.5774 0.1145 0.3628 0.3117 0.3117 0.3304 0.2576 0.2576
0.2118 0.1934 0.1996 0.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.73336055
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407128.96812897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.23811572
PAW double counting = 61738.35521269 -60116.61059554
entropy T*S EENTRO = -0.00898314
eigenvalues EBANDS = -2272.84628190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73537675 eV
energy without entropy = -412.72639362 energy(sigma->0) = -412.73238237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15177
total energy-change (2. order) :-0.8500947E+00 (-0.2122988E-01)
number of electron 674.0000011 magnetization 19.4343630
augmentation part 200.1224790 magnetization 11.7021587
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.082427 electrons x Angstroem
Tr[quadrupol] -14259.024778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -3.111145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44569E+00 rms(broyden)= 0.44568E+00
rms(prec ) = 0.46898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
11.2356 2.4547 2.4547 2.0546 2.0546 1.5286 0.9422 0.9422 0.7222 0.7222
0.6162 0.5575 0.5575 0.4661 0.1145 0.3482 0.3159 0.3159 0.3003 0.2658
0.2543 0.2118 0.1935 0.1917 0.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.54103896
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407109.62438172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98836072
PAW double counting = 61680.34054174 -60058.32926156
entropy T*S EENTRO = -0.01774842
eigenvalues EBANDS = -2293.85594504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58547149 eV
energy without entropy = -413.56772307 energy(sigma->0) = -413.57955535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15543
total energy-change (2. order) :-0.9722727E+00 (-0.2187992E-01)
number of electron 674.0000011 magnetization 10.6269912
augmentation part 200.1071123 magnetization 5.8566495
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.059357 electrons x Angstroem
Tr[quadrupol] -14258.206293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -2.063270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52154E+00 rms(broyden)= 0.52152E+00
rms(prec ) = 0.53980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
14.7302 2.6375 2.6375 2.0785 2.0785 1.5574 1.0302 1.0302 0.7637 0.7637
0.5411 0.5411 0.5625 0.5488 0.1145 0.3525 0.3204 0.3204 0.2993 0.2993
0.2533 0.2501 0.2118 0.1538 0.1932 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58901045
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407073.28734225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61030470
PAW double counting = 61656.98962380 -60035.15574890
entropy T*S EENTRO = -0.02828513
eigenvalues EBANDS = -2330.64723073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55774421 eV
energy without entropy = -414.52945909 energy(sigma->0) = -414.54831584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15742
total energy-change (2. order) :-0.9186050E+00 (-0.2487599E-01)
number of electron 674.0000011 magnetization 6.2343717
augmentation part 200.1467777 magnetization 4.4715909
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.017459 electrons x Angstroem
Tr[quadrupol] -14256.896335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.398510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43306E+00 rms(broyden)= 0.43303E+00
rms(prec ) = 0.46044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
16.2523 2.6622 2.6622 1.9929 1.9929 1.5853 1.0657 1.0657 0.7570 0.7570
0.5551 0.5551 0.5568 0.5568 0.1145 0.3510 0.3249 0.3249 0.3009 0.3009
0.2527 0.2363 0.2119 0.2236 0.1538 0.1936 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25386445
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -407019.87547009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23698063
PAW double counting = 61606.82708554 -59985.21787722
entropy T*S EENTRO = 0.01414489
eigenvalues EBANDS = -2385.08700125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47634921 eV
energy without entropy = -415.49049410 energy(sigma->0) = -415.48106417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13494
total energy-change (2. order) :-0.6460547E+00 (-0.5223131E-02)
number of electron 674.0000011 magnetization 5.1536840
augmentation part 200.1732108 magnetization 4.0046002
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.002519 electrons x Angstroem
Tr[quadrupol] -14256.417417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.042463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29456E+00 rms(broyden)= 0.29455E+00
rms(prec ) = 0.33109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
16.4907 2.6605 2.6605 1.9726 1.9726 1.5696 1.0757 1.0757 0.7456 0.7456
0.5675 0.5675 0.5568 0.5568 0.1145 0.3508 0.3175 0.3175 0.2947 0.2947
0.2530 0.2421 0.2118 0.1538 0.1931 0.1906 0.2047 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69484554
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406998.98598533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45456367
PAW double counting = 61562.91898377 -59941.21110411
entropy T*S EENTRO = 0.01189962
eigenvalues EBANDS = -2406.37753089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12240389 eV
energy without entropy = -416.13430351 energy(sigma->0) = -416.12637043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.3354923E-01 (-0.6318744E-03)
number of electron 674.0000011 magnetization 5.5332085
augmentation part 200.1771671 magnetization 4.5849974
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.006685 electrons x Angstroem
Tr[quadrupol] -14256.289797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.092758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26850E+00 rms(broyden)= 0.26850E+00
rms(prec ) = 0.30522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
16.2316 2.6862 2.6862 2.0222 2.0222 1.5064 1.0566 1.0566 0.7321 0.7321
0.5012 0.5012 0.5770 0.5770 0.5585 0.5585 0.1145 0.3533 0.3201 0.3201
0.3022 0.3022 0.2532 0.2532 0.2118 0.1538 0.1932 0.1912 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74513941
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406994.10019683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39957576
PAW double counting = 61549.95368923 -59928.17758022
entropy T*S EENTRO = 0.00870559
eigenvalues EBANDS = -2411.35720989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15595312 eV
energy without entropy = -416.16465871 energy(sigma->0) = -416.15885498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10453
total energy-change (2. order) :-0.7760062E-01 (-0.3865118E-03)
number of electron 674.0000011 magnetization 4.5660251
augmentation part 200.1749583 magnetization 3.5876045
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.001341 electrons x Angstroem
Tr[quadrupol] -14256.248413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.018609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24691E+00 rms(broyden)= 0.24691E+00
rms(prec ) = 0.28162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
18.0622 2.6756 2.6756 2.2128 2.2128 1.4048 1.0867 1.0867 0.9605 0.9605
0.7606 0.7606 0.5553 0.5553 0.5605 0.5605 0.1145 0.3901 0.3901 0.3158
0.3158 0.3157 0.2849 0.2562 0.2526 0.2118 0.1933 0.1906 0.1538 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67099186
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406993.21189228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32468952
PAW double counting = 61560.33866351 -59938.60498190
entropy T*S EENTRO = 0.00888742
eigenvalues EBANDS = -2412.13183573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23355374 eV
energy without entropy = -416.24244116 energy(sigma->0) = -416.23651621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14518
total energy-change (2. order) :-0.4302831E+00 (-0.4836245E-02)
number of electron 674.0000011 magnetization 2.0492029
augmentation part 200.2047975 magnetization 1.3098300
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.023489 electrons x Angstroem
Tr[quadrupol] -14255.434814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.185747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18650E+00 rms(broyden)= 0.18650E+00
rms(prec ) = 0.22224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
20.4574 2.5120 2.5120 2.4211 2.4211 1.3231 1.3231 1.2892 0.8685 0.8685
0.7733 0.7733 0.5670 0.5670 0.6205 0.6205 0.5010 0.1145 0.3722 0.3173
0.3173 0.3312 0.3088 0.2741 0.2543 0.2506 0.2118 0.1933 0.1905 0.1538
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46661987
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406965.41559053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71421166
PAW double counting = 61608.54436017 -59987.32506708
entropy T*S EENTRO = 0.00445685
eigenvalues EBANDS = -2439.02475165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66383688 eV
energy without entropy = -416.66829373 energy(sigma->0) = -416.66532250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14217
total energy-change (2. order) :-0.2275675E+00 (-0.3733156E-02)
number of electron 674.0000011 magnetization 0.7242000
augmentation part 200.2472006 magnetization 0.5688546
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.042370 electrons x Angstroem
Tr[quadrupol] -14254.593333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 0.044195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12191E+00 rms(broyden)= 0.12191E+00
rms(prec ) = 0.14000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
21.5395 2.5758 2.5758 2.4470 2.4470 1.3571 1.3571 1.3115 0.8993 0.8993
0.8067 0.8067 0.7006 0.7006 0.5455 0.5455 0.4563 0.4563 0.1145 0.3702
0.3178 0.3178 0.3047 0.3047 0.2118 0.2577 0.2577 0.2450 0.1933 0.1906
0.1538 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69652592
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406934.57646555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26850696
PAW double counting = 61626.41619560 -60005.54837888
entropy T*S EENTRO = 0.00140964
eigenvalues EBANDS = -2469.52112189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89140437 eV
energy without entropy = -416.89281400 energy(sigma->0) = -416.89187425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12361
total energy-change (2. order) :-0.2424058E+00 (-0.1378705E-02)
number of electron 674.0000011 magnetization 0.4151867
augmentation part 200.2570810 magnetization 0.5910530
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.012068 electrons x Angstroem
Tr[quadrupol] -14254.026287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.455484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12386E+00 rms(broyden)= 0.12385E+00
rms(prec ) = 0.14792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
21.8762 2.5721 2.5721 2.4274 2.4274 1.4190 1.3791 1.3791 0.8924 0.8924
0.8342 0.8342 0.7037 0.7037 0.5408 0.5408 0.5014 0.5014 0.4554 0.1145
0.3559 0.3160 0.3160 0.3120 0.2989 0.2589 0.2535 0.2461 0.2118 0.1933
0.1906 0.1538 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19689537
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406915.85491950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93096169
PAW double counting = 61627.92269877 -60007.10712194
entropy T*S EENTRO = 0.00007337
eigenvalues EBANDS = -2487.59432180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13381021 eV
energy without entropy = -417.13388358 energy(sigma->0) = -417.13383467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10955
total energy-change (2. order) :-0.7043539E-01 (-0.4555538E-03)
number of electron 674.0000011 magnetization 0.2530477
augmentation part 200.2409174 magnetization 0.5058888
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.009125 electrons x Angstroem
Tr[quadrupol] -14253.712365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.507747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84179E-01 rms(broyden)= 0.84176E-01
rms(prec ) = 0.88330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
22.4927 2.6844 2.6844 2.4173 2.4173 1.5463 1.3610 1.3610 0.9096 0.9096
0.8628 0.8628 0.7317 0.7317 0.6709 0.6709 0.5561 0.5561 0.4847 0.1145
0.3738 0.3446 0.3166 0.3166 0.3083 0.2882 0.2118 0.2560 0.2530 0.2422
0.1933 0.1906 0.1538 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14463385
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406909.13746283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85232383
PAW double counting = 61617.02772846 -59996.00990854
entropy T*S EENTRO = 0.00069720
eigenvalues EBANDS = -2494.45418141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20424560 eV
energy without entropy = -417.20494281 energy(sigma->0) = -417.20447800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11286
total energy-change (2. order) :-0.1397954E+00 (-0.5057621E-03)
number of electron 674.0000011 magnetization 0.1247365
augmentation part 200.2284894 magnetization 0.4057438
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.017386 electrons x Angstroem
Tr[quadrupol] -14253.376037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.123065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79261E-01 rms(broyden)= 0.79260E-01
rms(prec ) = 0.83309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
22.8313 2.7795 2.7795 2.4178 2.4178 1.3494 1.3494 1.2374 1.2374 0.9849
0.9849 0.7838 0.7838 0.7344 0.7344 0.6569 0.5544 0.5544 0.4745 0.3975
0.1145 0.3513 0.3165 0.3165 0.3081 0.2896 0.2118 0.2587 0.2550 0.2425
0.2425 0.1933 0.1906 0.1538 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52930935
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406901.86590713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70093960
PAW double counting = 61613.40047243 -59992.26558867
entropy T*S EENTRO = 0.00066575
eigenvalues EBANDS = -2501.21585616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34404099 eV
energy without entropy = -417.34470674 energy(sigma->0) = -417.34426290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11205
total energy-change (2. order) :-0.4116722E-01 (-0.4192563E-03)
number of electron 674.0000011 magnetization -0.0708318
augmentation part 200.2236191 magnetization 0.2335666
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.026214 electrons x Angstroem
Tr[quadrupol] -14253.055325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.771570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78973E-01 rms(broyden)= 0.78972E-01
rms(prec ) = 0.86921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
23.1459 3.0174 2.4153 2.4153 2.6355 1.7179 1.7179 1.1153 1.1153 0.9901
0.9901 0.7879 0.7879 0.7688 0.7688 0.5524 0.5524 0.6220 0.4650 0.4650
0.1145 0.3773 0.3563 0.3161 0.3161 0.3072 0.2952 0.2561 0.2532 0.2433
0.2118 0.1538 0.1933 0.1906 0.1672 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88079325
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406894.11861115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63805890
PAW double counting = 61615.60992917 -59994.44623652
entropy T*S EENTRO = 0.00017783
eigenvalues EBANDS = -2508.32124353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38520821 eV
energy without entropy = -417.38538604 energy(sigma->0) = -417.38526749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11077
total energy-change (2. order) : 0.2208100E-01 (-0.3357617E-03)
number of electron 674.0000011 magnetization 0.0585745
augmentation part 200.2227466 magnetization 0.3880819
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.036264 electrons x Angstroem
Tr[quadrupol] -14252.765853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -2.342534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72658E-01 rms(broyden)= 0.72657E-01
rms(prec ) = 0.79485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
23.3816 3.4577 2.4119 2.4119 2.3206 2.3206 1.6807 1.2478 1.2478 0.9344
0.9344 0.8237 0.8237 0.7998 0.7998 0.5557 0.5557 0.6106 0.5442 0.5442
0.4099 0.1145 0.3591 0.3163 0.3163 0.3089 0.3001 0.2851 0.2118 0.2562
0.2533 0.2436 0.1933 0.1906 0.1538 0.1671 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30981117
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406885.99583129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63588594
PAW double counting = 61616.37868186 -59995.19679726
entropy T*S EENTRO = 0.00072699
eigenvalues EBANDS = -2515.86752846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36312721 eV
energy without entropy = -417.36385420 energy(sigma->0) = -417.36336954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11257
total energy-change (2. order) : 0.9831086E-02 (-0.3311153E-03)
number of electron 674.0000011 magnetization 0.0876532
augmentation part 200.2157266 magnetization 0.3322410
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.044982 electrons x Angstroem
Tr[quadrupol] -14252.526725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -2.771482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52704E-01 rms(broyden)= 0.52703E-01
rms(prec ) = 0.55274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
23.4120 3.4495 2.4130 2.4130 2.5362 2.5362 1.3479 1.3479 1.3896 0.8612
0.8612 0.9062 0.9062 0.8304 0.8304 0.5565 0.5565 0.5836 0.5836 0.5633
0.4846 0.1145 0.3834 0.3631 0.3162 0.3162 0.3042 0.3042 0.2770 0.2118
0.2554 0.2527 0.2416 0.1933 0.1906 0.1538 0.1672 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.88084217
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406879.89233983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65641247
PAW double counting = 61607.19112700 -59985.86637664
entropy T*S EENTRO = 0.00012690
eigenvalues EBANDS = -2521.69501203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35329612 eV
energy without entropy = -417.35342302 energy(sigma->0) = -417.35333842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) :-0.4993636E-01 (-0.1616349E-03)
number of electron 674.0000011 magnetization -0.0178496
augmentation part 200.2116029 magnetization 0.1742186
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.053416 electrons x Angstroem
Tr[quadrupol] -14252.441158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -3.131778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41048E-01 rms(broyden)= 0.41048E-01
rms(prec ) = 0.45560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
23.5144 4.3079 2.4140 2.4140 2.3975 2.3975 1.6563 1.6563 1.3625 1.1179
1.1179 0.8479 0.8479 0.7928 0.7928 0.5558 0.5558 0.6379 0.6379 0.5679
0.5679 0.4463 0.1145 0.3710 0.3474 0.3164 0.3164 0.3038 0.3001 0.2118
0.2675 0.2556 0.2526 0.2422 0.1933 0.1906 0.1538 0.1672 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.52052202
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406877.89656637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62830776
PAW double counting = 61597.38503443 -59975.95441456
entropy T*S EENTRO = 0.00013366
eigenvalues EBANDS = -2523.45817327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40323248 eV
energy without entropy = -417.40336614 energy(sigma->0) = -417.40327704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12362
total energy-change (2. order) :-0.1151657E+00 (-0.6643247E-03)
number of electron 674.0000011 magnetization -0.0536636
augmentation part 200.2131527 magnetization 0.0858529
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.071224 electrons x Angstroem
Tr[quadrupol] -14252.170985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction -3.963291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47495E-01 rms(broyden)= 0.47494E-01
rms(prec ) = 0.58437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
23.7400 6.3656 2.4093 2.4093 2.4137 2.4137 2.0971 1.3792 1.3792 1.1727
1.1727 0.8468 0.8468 0.8281 0.8281 0.6606 0.6299 0.6299 0.5564 0.5564
0.5397 0.5169 0.1145 0.3879 0.3633 0.3164 0.3164 0.3108 0.3108 0.2934
0.2118 0.2638 0.2552 0.2527 0.2426 0.1933 0.1906 0.1538 0.1672 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.68894425
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406870.42387355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51435188
PAW double counting = 61598.87718219 -59977.45663678
entropy T*S EENTRO = 0.00008679
eigenvalues EBANDS = -2530.09037684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51839823 eV
energy without entropy = -417.51848501 energy(sigma->0) = -417.51842716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12590
total energy-change (2. order) :-0.1270097E+00 (-0.9105422E-03)
number of electron 674.0000011 magnetization 0.0007694
augmentation part 200.2193482 magnetization 0.0924180
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.086269 electrons x Angstroem
Tr[quadrupol] -14251.904736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -4.285705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28686E-01 rms(broyden)= 0.28685E-01
rms(prec ) = 0.34298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
23.8577 7.8202 2.4056 2.4056 2.6024 2.6024 2.2648 1.2592 1.2592 1.1928
1.1928 0.9006 0.9006 0.8507 0.8507 0.6924 0.6369 0.6369 0.5566 0.5566
0.5290 0.5290 0.4675 0.1145 0.3819 0.3551 0.3163 0.3163 0.3116 0.2930
0.2930 0.2118 0.2600 0.2555 0.2515 0.2419 0.1933 0.1906 0.1538 0.1672
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36646005
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406861.73634752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36423978
PAW double counting = 61610.85612636 -59989.55401402
entropy T*S EENTRO = -0.00011454
eigenvalues EBANDS = -2538.31368188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64540794 eV
energy without entropy = -417.64529340 energy(sigma->0) = -417.64536976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.1225495E+00 (-0.3168915E-03)
number of electron 674.0000011 magnetization -0.0147208
augmentation part 200.2240562 magnetization 0.0352659
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.094138 electrons x Angstroem
Tr[quadrupol] -14251.827172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction -4.395773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19441E-01 rms(broyden)= 0.19440E-01
rms(prec ) = 0.21048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
23.9399 8.7865 2.7172 2.7172 2.4049 2.4049 2.2787 1.3049 1.3049 1.1888
1.1888 0.9711 0.9711 0.8411 0.8411 0.6433 0.6433 0.5567 0.5567 0.6677
0.5697 0.5580 0.5580 0.1145 0.3979 0.3633 0.3405 0.3163 0.3163 0.3016
0.3016 0.2735 0.2118 0.2567 0.2420 0.2522 0.2495 0.1933 0.1906 0.1538
0.1672 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.25635141
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406859.08353814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23571128
PAW double counting = 61617.03496312 -59995.80395275
entropy T*S EENTRO = -0.00011824
eigenvalues EBANDS = -2540.77929796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76795745 eV
energy without entropy = -417.76783921 energy(sigma->0) = -417.76791804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10962
total energy-change (2. order) :-0.5253721E-01 (-0.1114910E-03)
number of electron 674.0000011 magnetization -0.0553062
augmentation part 200.2238933 magnetization -0.0221106
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.103571 electrons x Angstroem
Tr[quadrupol] -14251.846191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000314 eV
added-field ion interaction -4.218189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14976E-01 rms(broyden)= 0.14976E-01
rms(prec ) = 0.18627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5211
24.0149 9.7239 2.7578 2.7578 2.4051 2.4051 2.2598 1.4006 1.4006 1.1841
1.1841 1.0363 1.0363 0.8323 0.8323 0.7060 0.7060 0.5565 0.5565 0.6128
0.6128 0.6086 0.5497 0.4988 0.1145 0.3871 0.3610 0.3163 0.3163 0.3201
0.3081 0.2970 0.2118 0.2693 0.2557 0.2530 0.2416 0.2465 0.1933 0.1906
0.1538 0.1672 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.43388051
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406859.14859443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19303335
PAW double counting = 61615.42951901 -59994.19102793
entropy T*S EENTRO = -0.00017963
eigenvalues EBANDS = -2540.90904937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82049466 eV
energy without entropy = -417.82031503 energy(sigma->0) = -417.82043478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.2659203E-01 (-0.4640659E-04)
number of electron 674.0000011 magnetization -0.0446753
augmentation part 200.2223284 magnetization -0.0144122
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.106957 electrons x Angstroem
Tr[quadrupol] -14251.872290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000335 eV
added-field ion interaction -4.036980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99956E-02 rms(broyden)= 0.99953E-02
rms(prec ) = 0.11713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
24.0038 10.5689 2.6963 2.6963 2.4053 2.4053 2.0627 2.0627 1.1801 1.1801
1.3076 1.1157 1.1157 0.8336 0.8336 0.6884 0.6884 0.7232 0.7016 0.7016
0.5566 0.5566 0.5394 0.5394 0.4146 0.1145 0.3821 0.3489 0.3165 0.3165
0.3138 0.3011 0.2974 0.2118 0.2672 0.2559 0.2530 0.2409 0.2460 0.1933
0.1906 0.1538 0.1672 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61506875
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406859.78181618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17611021
PAW double counting = 61613.30557702 -59992.05145925
entropy T*S EENTRO = -0.00020521
eigenvalues EBANDS = -2540.48228586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84708669 eV
energy without entropy = -417.84688147 energy(sigma->0) = -417.84701828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10822
total energy-change (2. order) :-0.1749299E-01 (-0.3026654E-04)
number of electron 674.0000011 magnetization -0.0213933
augmentation part 200.2201613 magnetization -0.0004186
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.110145 electrons x Angstroem
Tr[quadrupol] -14251.902182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000355 eV
added-field ion interaction -3.828669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78779E-02 rms(broyden)= 0.78776E-02
rms(prec ) = 0.85643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5668
23.7852 10.7382 2.4736 2.4736 2.8094 2.2039 2.2039 1.3523 1.3523 0.9438
0.9438 0.9267 0.9267 0.7912 0.6869 0.6869 0.4968 0.4968 0.5552 0.5049
0.5049 0.3898 0.1473 0.3639 0.1656 0.1681 0.1739 0.1896 0.1920 0.3443
0.3248 0.2141 0.2992 0.2992 0.2622 0.2622 0.2671 0.2528 0.2528 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82335950
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406860.57885209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16755520
PAW double counting = 61611.46932467 -59990.19393459
entropy T*S EENTRO = -0.00019466
eigenvalues EBANDS = -2539.92376154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86457968 eV
energy without entropy = -417.86438502 energy(sigma->0) = -417.86451479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10909
total energy-change (2. order) :-0.4573238E-02 (-0.1968590E-04)
number of electron 674.0000011 magnetization -0.0321092
augmentation part 200.2175058 magnetization -0.0197180
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.114129 electrons x Angstroem
Tr[quadrupol] -14251.950981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -3.626641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46427E-02 rms(broyden)= 0.46422E-02
rms(prec ) = 0.50484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
23.8991 11.0619 2.4692 2.4692 2.7837 2.2599 2.2599 1.3674 1.3674 0.9449
0.9449 0.9650 0.9650 0.8924 0.6895 0.6895 0.4892 0.4892 0.5587 0.5213
0.5213 0.4214 0.3979 0.3631 0.1469 0.3256 0.3256 0.1656 0.1677 0.1767
0.1892 0.1920 0.2140 0.2963 0.2864 0.2627 0.2627 0.2666 0.2451 0.2526
0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.02536124
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406862.10362775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17874746
PAW double counting = 61606.98791076 -59985.66044703
entropy T*S EENTRO = -0.00011203
eigenvalues EBANDS = -2538.66890940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86915292 eV
energy without entropy = -417.86904089 energy(sigma->0) = -417.86911558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8373
total energy-change (2. order) :-0.2813972E-02 (-0.5145820E-05)
number of electron 674.0000011 magnetization -0.0515830
augmentation part 200.2180937 magnetization -0.0379020
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.117025 electrons x Angstroem
Tr[quadrupol] -14251.966467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -3.369516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49651E-02 rms(broyden)= 0.49650E-02
rms(prec ) = 0.64239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
24.0267 11.2344 2.4622 2.4622 2.7505 2.3309 2.3309 1.3921 1.3921 0.9508
0.9508 1.0598 1.0598 0.8859 0.7252 0.6904 0.6904 0.5131 0.5131 0.5286
0.5247 0.5247 0.3976 0.3689 0.3597 0.1429 0.1619 0.1662 0.1662 0.3247
0.1924 0.1904 0.2137 0.3082 0.2962 0.2606 0.2606 0.2722 0.2640 0.2449
0.2530 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28246607
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406862.15548343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17537595
PAW double counting = 61606.95003147 -59985.62369347
entropy T*S EENTRO = -0.00012650
eigenvalues EBANDS = -2538.87246082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87196689 eV
energy without entropy = -417.87184039 energy(sigma->0) = -417.87192472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7922
total energy-change (2. order) :-0.2195115E-02 (-0.3446175E-05)
number of electron 674.0000011 magnetization -0.0427548
augmentation part 200.2185084 magnetization -0.0257466
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.118696 electrons x Angstroem
Tr[quadrupol] -14252.006470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -2.709338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30322E-02 rms(broyden)= 0.30321E-02
rms(prec ) = 0.33723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
24.0047 11.3578 2.4539 2.4539 2.6966 2.3829 2.3829 1.4668 1.4668 1.2159
0.9504 0.9504 0.9791 0.9791 0.8765 0.6663 0.6663 0.4944 0.4944 0.5660
0.5311 0.5311 0.4421 0.3941 0.1356 0.3621 0.3515 0.1587 0.1670 0.1658
0.3249 0.1928 0.1905 0.2132 0.3044 0.2984 0.2773 0.2773 0.2666 0.2557
0.2517 0.2448 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94263325
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406862.38325859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17287294
PAW double counting = 61606.95795370 -59985.63412722
entropy T*S EENTRO = -0.00012159
eigenvalues EBANDS = -2539.30203833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87416200 eV
energy without entropy = -417.87404042 energy(sigma->0) = -417.87412148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7308
total energy-change (2. order) :-0.1423580E-02 (-0.1825588E-05)
number of electron 674.0000011 magnetization -0.0134799
augmentation part 200.2184622 magnetization 0.0002275
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.119987 electrons x Angstroem
Tr[quadrupol] -14252.031069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -2.380811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20963E-02 rms(broyden)= 0.20961E-02
rms(prec ) = 0.21876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
23.8552 11.4525 2.4136 2.4136 2.6479 2.4507 2.4507 1.6135 1.6135 1.2678
0.9479 0.9479 0.9808 0.9808 0.8739 0.7117 0.7117 0.5289 0.5289 0.6277
0.5320 0.5320 0.4775 0.1219 0.3962 0.3710 0.3710 0.1573 0.1671 0.1658
0.3272 0.3272 0.1929 0.1905 0.2131 0.2915 0.2915 0.2984 0.2672 0.2571
0.2513 0.2483 0.2483 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27115068
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406862.74530835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17249442
PAW double counting = 61607.17955477 -59985.85678149
entropy T*S EENTRO = -0.00011864
eigenvalues EBANDS = -2539.26850081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87558558 eV
energy without entropy = -417.87546694 energy(sigma->0) = -417.87554604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6852
total energy-change (2. order) :-0.8344081E-03 (-0.1225580E-05)
number of electron 674.0000011 magnetization -0.0059571
augmentation part 200.2180405 magnetization 0.0000068
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.121521 electrons x Angstroem
Tr[quadrupol] -14252.075346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -1.686104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10237E-02 rms(broyden)= 0.10234E-02
rms(prec ) = 0.11392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
17.0064 10.8304 2.5542 2.5542 2.7859 2.5187 2.2470 1.4901 1.0072 1.0072
0.7776 0.7776 0.6711 0.6711 0.7445 0.6650 0.5902 0.5902 0.5829 0.5045
0.1212 0.3839 0.3839 0.3683 0.3544 0.1559 0.1674 0.1655 0.1923 0.1909
0.3131 0.3068 0.2868 0.2868 0.2672 0.2615 0.2503 0.2503 0.2465 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96584699
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.15465508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17361691
PAW double counting = 61607.42311146 -59986.09931936
entropy T*S EENTRO = -0.00013250
eigenvalues EBANDS = -2539.55681224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87641999 eV
energy without entropy = -417.87628749 energy(sigma->0) = -417.87637583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6498
total energy-change (2. order) :-0.3050266E-03 (-0.5358629E-06)
number of electron 674.0000011 magnetization -0.0126618
augmentation part 200.2180024 magnetization -0.0090127
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.122093 electrons x Angstroem
Tr[quadrupol] -14252.246981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction 1.584466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82104E-03 rms(broyden)= 0.82081E-03
rms(prec ) = 0.88138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
17.0024 10.8273 2.5430 2.5430 3.0260 2.6611 2.2324 1.3203 1.1251 1.1251
0.7850 0.7850 0.8433 0.6611 0.6611 0.6442 0.6442 0.5891 0.5891 0.5222
0.1151 0.4059 0.3911 0.3911 0.1564 0.1672 0.1656 0.1926 0.1908 0.3558
0.3408 0.2945 0.2945 0.3070 0.3070 0.2670 0.2614 0.2508 0.2432 0.2467
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23641315
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.35844555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17419994
PAW double counting = 61607.38135783 -59986.05694029
entropy T*S EENTRO = -0.00012963
eigenvalues EBANDS = -2542.62510430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87672502 eV
energy without entropy = -417.87659539 energy(sigma->0) = -417.87668181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5258
total energy-change (2. order) :-0.2118182E-03 (-0.2313170E-06)
number of electron 674.0000011 magnetization -0.0105247
augmentation part 200.2180051 magnetization -0.0056095
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.122322 electrons x Angstroem
Tr[quadrupol] -14252.303888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction 2.682328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94391E-03 rms(broyden)= 0.94372E-03
rms(prec ) = 0.10238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
16.9793 10.8288 2.5256 2.5256 3.0917 2.6637 2.2044 1.2936 1.2936 1.0483
1.0483 0.7820 0.7820 0.8078 0.6532 0.6532 0.6488 0.6488 0.6575 0.4805
0.4805 0.4107 0.4107 0.1148 0.3649 0.3425 0.1566 0.1656 0.1676 0.1925
0.1905 0.2114 0.3115 0.3054 0.3018 0.2961 0.2664 0.2614 0.2514 0.2429
0.2470 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.33427340
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.46353462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17412704
PAW double counting = 61607.16973522 -59985.84432868
entropy T*S EENTRO = -0.00014094
eigenvalues EBANDS = -2543.61899209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87693684 eV
energy without entropy = -417.87679590 energy(sigma->0) = -417.87688986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4988
total energy-change (2. order) :-0.1096071E-03 (-0.1596685E-06)
number of electron 674.0000011 magnetization -0.0058959
augmentation part 200.2181370 magnetization -0.0018023
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.122860 electrons x Angstroem
Tr[quadrupol] -14252.304628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction 2.694137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64692E-03 rms(broyden)= 0.64665E-03
rms(prec ) = 0.67260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
16.9401 10.8630 3.3800 2.5861 2.5861 2.6679 2.1491 1.5879 1.5879 0.7824
0.7824 0.9532 0.9532 0.9550 0.7373 0.6203 0.6203 0.6646 0.6646 0.6523
0.5187 0.1114 0.4013 0.4013 0.3932 0.3583 0.3431 0.1547 0.1674 0.1656
0.1925 0.1905 0.2055 0.3052 0.3052 0.2943 0.3016 0.2681 0.2612 0.2514
0.2427 0.2449 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.34607902
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.56729821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17411832
PAW double counting = 61607.22176285 -59985.89750892
entropy T*S EENTRO = -0.00013476
eigenvalues EBANDS = -2543.52598859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87704644 eV
energy without entropy = -417.87691169 energy(sigma->0) = -417.87700152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4976
total energy-change (2. order) :-0.2159523E-03 (-0.1941675E-06)
number of electron 674.0000011 magnetization -0.0057874
augmentation part 200.2181088 magnetization -0.0032204
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.123464 electrons x Angstroem
Tr[quadrupol] -14252.304848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000446 eV
added-field ion interaction 2.707375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47492E-03 rms(broyden)= 0.47457E-03
rms(prec ) = 0.51516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
16.9593 10.8576 3.6944 2.5873 2.5873 2.6761 2.0997 1.7843 1.7843 0.7961
0.7961 0.9617 0.9617 0.9684 0.7851 0.6322 0.6322 0.6589 0.6589 0.6588
0.5036 0.5036 0.1116 0.4050 0.4050 0.3786 0.1547 0.3482 0.3482 0.1673
0.1656 0.1923 0.1902 0.1986 0.3101 0.3101 0.3018 0.2868 0.2673 0.2612
0.2514 0.2426 0.2450 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35931200
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.68059849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17431992
PAW double counting = 61607.31735719 -59985.99379242
entropy T*S EENTRO = -0.00013691
eigenvalues EBANDS = -2543.42564752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87726240 eV
energy without entropy = -417.87712548 energy(sigma->0) = -417.87721676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) :-0.1236778E-03 (-0.9805814E-07)
number of electron 674.0000011 magnetization -0.0054558
augmentation part 200.2180847 magnetization -0.0031162
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.123966 electrons x Angstroem
Tr[quadrupol] -14252.304305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction 2.718383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49504E-03 rms(broyden)= 0.49470E-03
rms(prec ) = 0.61361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
12.3660 4.4984 3.5838 1.9515 1.9515 2.6348 2.0578 2.0578 1.3523 1.3523
0.8293 0.8293 0.7121 0.7121 0.6134 0.6134 0.7635 0.7256 0.6199 0.5686
0.0993 0.4486 0.4054 0.1529 0.3661 0.1675 0.1656 0.1902 0.1977 0.3381
0.3381 0.3085 0.3016 0.2965 0.2855 0.2649 0.2508 0.2419 0.2458 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.37031699
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.73253675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17437067
PAW double counting = 61607.31524227 -59985.99176469
entropy T*S EENTRO = -0.00013646
eigenvalues EBANDS = -2543.38480194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87738607 eV
energy without entropy = -417.87724961 energy(sigma->0) = -417.87734059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5697
total energy-change (2. order) :-0.9094035E-04 (-0.2503887E-06)
number of electron 674.0000011 magnetization -0.0054425
augmentation part 200.2180335 magnetization -0.0033368
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.126748 electrons x Angstroem
Tr[quadrupol] -14251.997115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction -3.271305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21167E-02 rms(broyden)= 0.21166E-02
rms(prec ) = 0.31102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
12.3665 4.5375 3.7180 1.9460 1.9460 2.6355 2.0997 2.0997 1.3948 1.3948
0.7993 0.7993 0.8136 0.7133 0.7133 0.6413 0.6413 0.7162 0.6588 0.0213
0.5678 0.4772 0.3999 0.3999 0.1529 0.3660 0.1672 0.1656 0.1902 0.1992
0.3403 0.3337 0.3088 0.2953 0.2953 0.2790 0.2650 0.2512 0.2409 0.2458
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38060858
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.79829001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17453032
PAW double counting = 61607.31557812 -59985.99252373
entropy T*S EENTRO = -0.00013828
eigenvalues EBANDS = -2537.32916585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87747701 eV
energy without entropy = -417.87733874 energy(sigma->0) = -417.87743092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4741
total energy-change (2. order) :-0.1296165E-04 (-0.1499499E-06)
number of electron 674.0000011 magnetization -0.0056564
augmentation part 200.2179945 magnetization -0.0035421
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.128662 electrons x Angstroem
Tr[quadrupol] -14251.822440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction -6.775596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37159E-02 rms(broyden)= 0.37158E-02
rms(prec ) = 0.54804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
12.3655 4.5818 3.7425 1.9539 1.9539 2.6679 2.1091 2.1091 1.4329 1.4329
0.8107 0.8107 0.7574 0.7574 0.8693 0.6421 0.6421 0.7075 0.6406 0.6406
0.0012 0.5035 0.4218 0.3982 0.3982 0.3669 0.1529 0.3432 0.1668 0.1656
0.1845 0.1908 0.3254 0.3057 0.2967 0.2792 0.2651 0.2533 0.2518 0.2405
0.2456 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.87630339
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.79710776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17452540
PAW double counting = 61607.31627701 -59985.99320005
entropy T*S EENTRO = -0.00014221
eigenvalues EBANDS = -2533.82606960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87748998 eV
energy without entropy = -417.87734777 energy(sigma->0) = -417.87744257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4169
total energy-change (2. order) :-0.7200368E-04 (-0.8126059E-07)
number of electron 674.0000011 magnetization -0.0021766
augmentation part 200.2179612 magnetization -0.0000330
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.129560 electrons x Angstroem
Tr[quadrupol] -14251.742209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000491 eV
added-field ion interaction -8.369155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43610E-02 rms(broyden)= 0.43609E-02
rms(prec ) = 0.64269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
12.3653 4.6027 3.7499 2.6690 1.8714 1.8714 2.1992 2.0198 1.6976 1.2167
1.2167 0.7802 0.7802 0.8272 0.8272 0.6215 0.6215 0.7285 0.7285 0.6831
0.0014 0.5069 0.5069 0.4192 0.4192 0.1530 0.1656 0.1670 0.3666 0.3681
0.3420 0.1925 0.1908 0.3258 0.3041 0.2958 0.2790 0.2652 0.2575 0.2514
0.2404 0.2447 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.28273697
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.81944673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17454151
PAW double counting = 61607.30018455 -59985.97710716
entropy T*S EENTRO = -0.00014429
eigenvalues EBANDS = -2532.21025067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87756198 eV
energy without entropy = -417.87741769 energy(sigma->0) = -417.87751388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.4219863E-04 (-0.9960624E-08)
number of electron 674.0000011 magnetization -0.0019959
augmentation part 200.2179285 magnetization -0.0007940
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.129464 electrons x Angstroem
Tr[quadrupol] -14251.741392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000490 eV
added-field ion interaction -8.362962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40839E-02 rms(broyden)= 0.40838E-02
rms(prec ) = 0.60244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
12.3703 4.7592 3.7290 1.9023 1.9023 2.6218 2.3710 2.0350 2.0350 1.3843
1.3843 0.8007 0.8007 0.7446 0.7446 0.8032 0.7823 0.6089 0.6089 0.7111
0.0014 0.5333 0.5333 0.4251 0.4007 0.4007 0.1529 0.1656 0.1670 0.3659
0.3453 0.3453 0.1914 0.1910 0.3199 0.3049 0.2955 0.2790 0.2650 0.2524
0.2513 0.2396 0.2451 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.28893084
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.85810279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17471719
PAW double counting = 61607.33257698 -59986.00967568
entropy T*S EENTRO = -0.00014450
eigenvalues EBANDS = -2532.17783005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87760418 eV
energy without entropy = -417.87745968 energy(sigma->0) = -417.87755601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) :-0.5686733E-04 (-0.1911613E-07)
number of electron 674.0000011 magnetization 0.0030756
augmentation part 200.2179203 magnetization 0.0041255
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.129277 electrons x Angstroem
Tr[quadrupol] -14251.740440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000489 eV
added-field ion interaction -8.350888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37461E-02 rms(broyden)= 0.37461E-02
rms(prec ) = 0.55224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
11.9534 4.2005 2.7446 2.3916 2.3916 1.9460 1.7146 1.7146 1.0713 0.8587
0.8587 0.7345 0.7345 0.6410 0.6410 0.8024 0.7157 0.0013 0.5985 0.5985
0.5253 0.4426 0.4067 0.4067 0.3669 0.1655 0.1669 0.1906 0.1967 0.3312
0.3312 0.3183 0.3041 0.2793 0.2705 0.2572 0.2543 0.2375 0.2401 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.30100663
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.89144754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17480010
PAW double counting = 61607.31117255 -59985.98836542
entropy T*S EENTRO = -0.00014399
eigenvalues EBANDS = -2532.15660723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87766105 eV
energy without entropy = -417.87751706 energy(sigma->0) = -417.87761305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) :-0.4739455E-04 (-0.5443245E-07)
number of electron 674.0000011 magnetization -0.0013145
augmentation part 200.2178710 magnetization -0.0016999
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.128842 electrons x Angstroem
Tr[quadrupol] -14251.779169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction -7.553958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31825E-02 rms(broyden)= 0.31825E-02
rms(prec ) = 0.46837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
11.9617 5.0011 2.1787 2.1787 2.8497 2.1989 2.0473 2.0473 1.0683 0.8800
0.8800 0.8508 0.7767 0.7767 0.6710 0.6710 0.7201 0.0013 0.5996 0.5996
0.5390 0.5081 0.4075 0.4075 0.3679 0.3679 0.1655 0.1669 0.1906 0.1981
0.3321 0.3229 0.2925 0.2346 0.2789 0.2698 0.2397 0.2468 0.2554 0.2539
0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.09793988
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.94436203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17508321
PAW double counting = 61607.35923448 -59986.03685974
entropy T*S EENTRO = -0.00014382
eigenvalues EBANDS = -2532.90052427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87770844 eV
energy without entropy = -417.87756462 energy(sigma->0) = -417.87766050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4003
total energy-change (2. order) :-0.8661825E-04 (-0.8288757E-07)
number of electron 674.0000011 magnetization -0.0022890
augmentation part 200.2179177 magnetization -0.0017774
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.128417 electrons x Angstroem
Tr[quadrupol] -14251.835674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000482 eV
added-field ion interaction -6.379560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26494E-02 rms(broyden)= 0.26493E-02
rms(prec ) = 0.38822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
11.9803 5.3373 2.5931 2.5931 2.7673 2.2185 1.8336 1.8336 1.2378 1.0168
0.8200 0.8200 0.8321 0.8321 0.6927 0.6927 0.0013 0.7067 0.6714 0.5723
0.5723 0.5392 0.4538 0.4074 0.4074 0.1655 0.1669 0.1907 0.1951 0.3678
0.3377 0.3377 0.3212 0.3037 0.2320 0.2797 0.2797 0.2693 0.2403 0.2540
0.2540 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.27234059
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.95434054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17497853
PAW double counting = 61607.28416413 -59985.96187568
entropy T*S EENTRO = -0.00014277
eigenvalues EBANDS = -2534.06484316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87779506 eV
energy without entropy = -417.87765229 energy(sigma->0) = -417.87774747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3113
total energy-change (2. order) :-0.2558131E-04 (-0.2880873E-07)
number of electron 674.0000011 magnetization -0.0024220
augmentation part 200.2179427 magnetization -0.0017129
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.128260 electrons x Angstroem
Tr[quadrupol] -14251.853907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction -5.989072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24692E-02 rms(broyden)= 0.24692E-02
rms(prec ) = 0.36201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
12.0242 5.9019 3.0281 3.0281 2.6349 2.1839 1.6131 1.6131 1.5104 1.0346
0.9534 0.9534 0.8193 0.8193 0.6853 0.6853 0.6421 0.6421 0.7056 0.0012
0.6263 0.5293 0.5069 0.4249 0.4249 0.3685 0.3611 0.3611 0.1655 0.1669
0.1915 0.1931 0.3338 0.3164 0.3026 0.2316 0.2875 0.2792 0.2696 0.2390
0.2471 0.2552 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.66282963
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.94908474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17492080
PAW double counting = 61607.28187357 -59985.95965980
entropy T*S EENTRO = -0.00014203
eigenvalues EBANDS = -2534.46048191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87782064 eV
energy without entropy = -417.87767861 energy(sigma->0) = -417.87777330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3054
total energy-change (2. order) :-0.1641659E-04 (-0.2741267E-07)
number of electron 674.0000011 magnetization -0.0025939
augmentation part 200.2179590 magnetization -0.0018811
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.128078 electrons x Angstroem
Tr[quadrupol] -14251.911170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000480 eV
added-field ion interaction -4.834187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22514E-02 rms(broyden)= 0.22514E-02
rms(prec ) = 0.33043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
12.0590 6.9299 3.1386 3.1386 2.5895 2.1720 1.5884 1.5884 1.5563 0.9922
0.9922 1.0599 0.6576 0.6576 0.7855 0.7855 0.7484 0.7484 0.7434 0.0013
0.6230 0.5336 0.5336 0.4402 0.4153 0.3815 0.3815 0.3648 0.1654 0.1669
0.3341 0.1907 0.1976 0.3190 0.2121 0.3038 0.2885 0.2790 0.2376 0.2376
0.2696 0.2534 0.2534 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.81771639
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.94614112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17489758
PAW double counting = 61607.29407677 -59985.97190836
entropy T*S EENTRO = -0.00014186
eigenvalues EBANDS = -2535.61826030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87783706 eV
energy without entropy = -417.87769520 energy(sigma->0) = -417.87778977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2906
total energy-change (2. order) :-0.1311371E-04 (-0.2117802E-07)
number of electron 674.0000011 magnetization -0.0011014
augmentation part 200.2179645 magnetization -0.0003758
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.128033 electrons x Angstroem
Tr[quadrupol] -14251.930181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000480 eV
added-field ion interaction -4.450489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21286E-02 rms(broyden)= 0.21285E-02
rms(prec ) = 0.31265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
11.7791 6.7179 3.2164 3.2164 2.0740 1.8683 1.8683 1.2947 1.2947 1.0098
1.0098 0.8543 0.8543 0.6379 0.6379 0.6719 0.6719 0.0010 0.6248 0.5559
0.5041 0.4044 0.4044 0.3893 0.3737 0.1663 0.1651 0.1798 0.2021 0.3478
0.3260 0.3066 0.3021 0.2312 0.2782 0.2700 0.2594 0.2447 0.2447 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.20141505
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.94749325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17489340
PAW double counting = 61607.29704855 -59985.97487212
entropy T*S EENTRO = -0.00014088
eigenvalues EBANDS = -2536.00062476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87785017 eV
energy without entropy = -417.87770929 energy(sigma->0) = -417.87780321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.5612237E-05 (-0.6531705E-08)
number of electron 674.0000011 magnetization -0.0011014
augmentation part 200.2179645 magnetization -0.0003758
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.127987 electrons x Angstroem
Tr[quadrupol] -14251.988068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction -3.303278 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34862632
Ewald energy TEWEN = 356954.42129052
-Hartree energ DENC = -406863.95364237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17494865
PAW double counting = 61607.31954139 -59985.99732345
entropy T*S EENTRO = -0.00014143
eigenvalues EBANDS = -2537.14178873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87785578 eV
energy without entropy = -417.87771435 energy(sigma->0) = -417.87780864
--------------------------------------------------------------------------------------------------------
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 -73.8368 2 -73.8384 3 -73.8376 4 -73.8397 5 -73.8254
6 -73.8127 7 -73.8229 8 -73.8279 9 -73.8450 10 -73.8314
11 -73.8470 12 -73.8159 13 -73.8386 14 -73.8425 15 -73.8472
16 -73.8352 17 -74.3649 18 -74.3670 19 -74.3503 20 -74.3395
21 -74.3675 22 -74.3616 23 -74.3466 24 -74.3641 25 -74.3323
26 -74.3574 27 -74.3559 28 -74.3604 29 -74.3696 30 -74.3671
31 -74.3628 32 -74.3279 33 -74.3628 34 -74.3525 35 -74.3670
36 -74.3696 37 -74.3643 38 -74.3594 39 -74.3605 40 -74.3672
41 -74.3415 42 -74.3510 43 -74.3501 44 -74.3393 45 -74.3348
46 -74.3566 47 -74.3876 48 -74.3554 49 -73.8483 50 -73.8629
51 -73.8571 52 -73.8736 53 -74.2392 54 -73.8321 55 -73.8501
56 -73.8680 57 -73.8727 58 -73.8540 59 -73.8602 60 -73.8512
61 -73.8721 62 -73.8405 63 -73.8290 64 -73.8720 65 -40.2306
66 -39.8518 67 -39.5229 68 -40.7276 69 -76.9865 70 -77.2235
71 -76.9398 72 -75.9189 73 -95.1417
E-fermi : -0.1908 XC(G=0): -5.1086 alpha+bet : -5.3887
Fermi energy: -0.1907505054
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5769 1.00000
2 -21.5873 1.00000
3 -21.1281 1.00000
4 -20.5441 1.00000
5 -12.6913 1.00000
6 -9.8028 1.00000
7 -9.7823 1.00000
8 -9.4610 1.00000
9 -8.4437 1.00000
10 -7.9731 1.00000
11 -7.9528 1.00000
12 -7.9520 1.00000
13 -7.9482 1.00000
14 -7.9441 1.00000
15 -7.9402 1.00000
16 -7.7196 1.00000
17 -7.3163 1.00000
18 -7.2634 1.00000
19 -7.1920 1.00000
20 -7.0269 1.00000
21 -7.0187 1.00000
22 -7.0153 1.00000
23 -6.9574 1.00000
24 -6.8781 1.00000
25 -6.8759 1.00000
26 -6.8739 1.00000
27 -6.8645 1.00000
28 -6.8598 1.00000
29 -6.8591 1.00000
30 -6.8532 1.00000
31 -6.8489 1.00000
32 -6.6314 1.00000
33 -6.4144 1.00000
34 -6.4103 1.00000
35 -6.3961 1.00000
36 -6.1253 1.00000
37 -6.1225 1.00000
38 -6.1153 1.00000
39 -6.1108 1.00000
40 -6.1092 1.00000
41 -6.1082 1.00000
42 -6.1064 1.00000
43 -6.1056 1.00000
44 -6.1017 1.00000
45 -6.1014 1.00000
46 -6.0984 1.00000
47 -6.0978 1.00000
48 -6.0926 1.00000
49 -6.0912 1.00000
50 -6.0833 1.00000
51 -6.0131 1.00000
52 -6.0096 1.00000
53 -6.0062 1.00000
54 -5.9509 1.00000
55 -5.9479 1.00000
56 -5.9404 1.00000
57 -5.9392 1.00000
58 -5.9361 1.00000
59 -5.9287 1.00000
60 -5.7666 1.00000
61 -5.7612 1.00000
62 -5.7582 1.00000
63 -5.7512 1.00000
64 -5.7428 1.00000
65 -5.7304 1.00000
66 -5.6303 1.00000
67 -5.6278 1.00000
68 -5.6239 1.00000
69 -5.6215 1.00000
70 -5.6174 1.00000
71 -5.6143 1.00000
72 -5.4998 1.00000
73 -5.2946 1.00000
74 -5.2784 1.00000
75 -5.2765 1.00000
76 -5.2741 1.00000
77 -5.2709 1.00000
78 -5.2638 1.00000
79 -5.2385 1.00000
80 -5.1868 1.00000
81 -5.1761 1.00000
82 -5.1600 1.00000
83 -5.1210 1.00000
84 -5.1183 1.00000
85 -5.1148 1.00000
86 -5.1084 1.00000
87 -5.1058 1.00000
88 -5.0906 1.00000
89 -5.0779 1.00000
90 -5.0744 1.00000
91 -5.0719 1.00000
92 -5.0712 1.00000
93 -5.0649 1.00000
94 -5.0592 1.00000
95 -4.7799 1.00000
96 -4.6779 1.00000
97 -4.6676 1.00000
98 -4.6656 1.00000
99 -4.6581 1.00000
100 -4.6521 1.00000
101 -4.6329 1.00000
102 -4.6130 1.00000
103 -4.6126 1.00000
104 -4.6109 1.00000
105 -4.6069 1.00000
106 -4.6025 1.00000
107 -4.6010 1.00000
108 -4.6006 1.00000
109 -4.5953 1.00000
110 -4.5949 1.00000
111 -4.5907 1.00000
112 -4.5801 1.00000
113 -4.5292 1.00000
114 -4.4709 1.00000
115 -4.4684 1.00000
116 -4.4673 1.00000
117 -4.4648 1.00000
118 -4.4599 1.00000
119 -4.3852 1.00000
120 -4.1918 1.00000
121 -4.1899 1.00000
122 -4.1869 1.00000
123 -4.1787 1.00000
124 -4.1750 1.00000
125 -4.1733 1.00000
126 -4.1701 1.00000
127 -4.1673 1.00000
128 -4.1540 1.00000
129 -4.1017 1.00000
130 -4.0960 1.00000
131 -4.0831 1.00000
132 -4.0496 1.00000
133 -4.0304 1.00000
134 -4.0236 1.00000
135 -4.0202 1.00000
136 -4.0156 1.00000
137 -4.0138 1.00000
138 -3.9993 1.00000
139 -3.9004 1.00000
140 -3.8895 1.00000
141 -3.8799 1.00000
142 -3.8781 1.00000
143 -3.8740 1.00000
144 -3.8679 1.00000
145 -3.8538 1.00000
146 -3.8514 1.00000
147 -3.8497 1.00000
148 -3.8180 1.00000
149 -3.7602 1.00000
150 -3.7405 1.00000
151 -3.7397 1.00000
152 -3.6505 1.00000
153 -3.6493 1.00000
154 -3.6453 1.00000
155 -3.6419 1.00000
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157 -3.6172 1.00000
158 -3.5487 1.00000
159 -3.5390 1.00000
160 -3.5361 1.00000
161 -3.4091 1.00000
162 -3.3994 1.00000
163 -3.3925 1.00000
164 -3.3888 1.00000
165 -3.3837 1.00000
166 -3.3822 1.00000
167 -3.3178 1.00000
168 -3.2981 1.00000
169 -3.2969 1.00000
170 -3.2941 1.00000
171 -3.2818 1.00000
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173 -3.2709 1.00000
174 -3.2681 1.00000
175 -3.2230 1.00000
176 -3.2192 1.00000
177 -3.2165 1.00000
178 -3.2048 1.00000
179 -3.1968 1.00000
180 -3.1964 1.00000
181 -3.1937 1.00000
182 -3.1902 1.00000
183 -3.1890 1.00000
184 -3.1875 1.00000
185 -3.1831 1.00000
186 -3.1827 1.00000
187 -3.1805 1.00000
188 -3.1790 1.00000
189 -3.1751 1.00000
190 -3.1726 1.00000
191 -3.1672 1.00000
192 -3.1616 1.00000
193 -3.1579 1.00000
194 -3.1538 1.00000
195 -3.0715 1.00000
196 -3.0648 1.00000
197 -3.0561 1.00000
198 -3.0499 1.00000
199 -3.0470 1.00000
200 -3.0416 1.00000
201 -3.0183 1.00000
202 -3.0073 1.00000
203 -2.9994 1.00000
204 -2.9956 1.00000
205 -2.9867 1.00000
206 -2.9608 1.00000
207 -2.9378 1.00000
208 -2.9020 1.00000
209 -2.8956 1.00000
210 -2.8918 1.00000
211 -2.8790 1.00000
212 -2.8736 1.00000
213 -2.8649 1.00000
214 -2.8581 1.00000
215 -2.8302 1.00000
216 -2.7979 1.00000
217 -2.5848 1.00000
218 -2.4914 1.00000
219 -2.4839 1.00000
220 -2.4821 1.00000
221 -2.4771 1.00000
222 -2.4714 1.00000
223 -2.4695 1.00000
224 -2.4467 1.00000
225 -2.4235 1.00000
226 -2.4223 1.00000
227 -2.4171 1.00000
228 -2.4150 1.00000
229 -2.4094 1.00000
230 -2.3986 1.00000
231 -2.3644 1.00000
232 -2.3603 1.00000
233 -2.3533 1.00000
234 -2.3008 1.00000
235 -2.2912 1.00000
236 -2.2604 1.00000
237 -2.2222 1.00000
238 -2.2205 1.00000
239 -2.2082 1.00000
240 -2.2059 1.00000
241 -2.2028 1.00000
242 -2.1899 1.00000
243 -2.1330 1.00000
244 -2.1259 1.00000
245 -2.1242 1.00000
246 -2.1201 1.00000
247 -2.0685 1.00000
248 -2.0286 1.00000
249 -1.8486 1.00000
250 -1.8445 1.00000
251 -1.8425 1.00000
252 -1.8157 1.00000
253 -1.8144 1.00000
254 -1.8127 1.00000
255 -1.7818 1.00000
256 -1.7723 1.00000
257 -1.7624 1.00000
258 -1.7527 1.00000
259 -1.7476 1.00000
260 -1.7397 1.00000
261 -1.7367 1.00000
262 -1.7329 1.00000
263 -1.7124 1.00000
264 -1.7064 1.00000
265 -1.7043 1.00000
266 -1.7013 1.00000
267 -1.6983 1.00000
268 -1.6958 1.00000
269 -1.5484 1.00000
270 -1.5439 1.00000
271 -1.5418 1.00000
272 -1.5269 1.00000
273 -1.5139 1.00000
274 -1.5106 1.00000
275 -1.4867 1.00000
276 -1.4739 1.00000
277 -1.4684 1.00000
278 -1.4610 1.00000
279 -1.4456 1.00000
280 -1.4346 1.00000
281 -1.4170 1.00000
282 -1.4158 1.00000
283 -1.4112 1.00000
284 -1.4040 1.00000
285 -1.3972 1.00000
286 -1.3837 1.00000
287 -1.3713 1.00000
288 -1.2655 1.00000
289 -1.2641 1.00000
290 -1.2510 1.00000
291 -1.2467 1.00000
292 -1.2426 1.00000
293 -1.2378 1.00000
294 -1.2233 1.00000
295 -1.1469 1.00000
296 -1.1461 1.00000
297 -1.1337 1.00000
298 -0.9769 1.00000
299 -0.9422 1.00000
300 -0.9235 1.00000
301 -0.7568 1.00000
302 -0.7512 1.00000
303 -0.7284 1.00000
304 -0.7245 1.00000
305 -0.7233 1.00000
306 -0.7169 1.00000
307 -0.6701 1.00000
308 -0.6641 1.00000
309 -0.6102 1.00000
310 -0.5531 1.00000
311 -0.5344 1.00000
312 -0.5303 1.00000
313 -0.5272 1.00000
314 -0.5145 1.00000
315 -0.4571 1.00000
316 -0.4128 1.00000
317 -0.4086 1.00000
318 -0.3498 1.00003
319 -0.3318 1.00024
320 -0.3269 1.00040
321 -0.3218 1.00067
322 -0.2298 0.98519
323 -0.2087 0.78276
324 -0.1752 0.25060
325 -0.1713 0.19739
326 -0.1636 0.10698
327 -0.1544 0.03096
328 -0.1541 0.02913
329 -0.1527 0.02069
330 -0.1489 0.00086
331 -0.1462 -0.00971
332 -0.1404 -0.02583
333 -0.1376 -0.03053
334 -0.1352 -0.03317
335 -0.1145 -0.02655
336 -0.0910 -0.00815
337 -0.0884 -0.00685
338 -0.0839 -0.00500
339 0.0431 -0.00000
340 0.0523 -0.00000
341 0.0751 -0.00000
342 0.0809 -0.00000
343 0.0844 -0.00000
344 0.0874 -0.00000
345 0.0887 -0.00000
346 0.0943 -0.00000
347 0.1020 -0.00000
348 0.1026 -0.00000
349 0.1089 -0.00000
350 0.1123 -0.00000
351 0.1161 -0.00000
352 0.1181 -0.00000
353 0.2592 -0.00000
354 0.3741 -0.00000
355 0.3746 -0.00000
356 0.3923 -0.00000
357 0.4238 -0.00000
358 0.4252 -0.00000
359 0.4253 -0.00000
360 0.5559 -0.00000
361 0.7369 -0.00000
362 0.7697 -0.00000
363 0.8227 -0.00000
364 1.8708 0.00000
365 1.8735 0.00000
366 1.8760 0.00000
367 1.8778 0.00000
368 1.8786 0.00000
369 1.8794 0.00000
370 2.0812 0.00000
371 2.1175 0.00000
372 2.1707 0.00000
373 2.1868 0.00000
374 2.1918 0.00000
375 2.2013 0.00000
376 2.2141 0.00000
377 2.2223 0.00000
378 2.3312 0.00000
379 2.3915 0.00000
380 2.3983 0.00000
381 2.4064 0.00000
382 2.4120 0.00000
383 2.4157 0.00000
384 2.4758 0.00000
385 2.5383 0.00000
386 2.5451 0.00000
387 2.5827 0.00000
388 2.8789 0.00000
389 2.8847 0.00000
390 2.8913 0.00000
391 3.3913 0.00000
392 3.4863 0.00000
393 3.5067 0.00000
394 3.5173 0.00000
395 3.5369 0.00000
396 3.6110 0.00000
397 3.8639 0.00000
398 4.3047 0.00000
399 4.3796 0.00000
400 4.4829 0.00000
401 4.5173 0.00000
402 4.5353 0.00000
403 4.5861 0.00000
404 4.7986 0.00000
405 4.8334 0.00000
406 5.2406 0.00000
407 5.3166 0.00000
408 5.3353 0.00000
409 5.3574 0.00000
410 5.3890 0.00000
411 5.4154 0.00000
412 5.4474 0.00000
413 5.5544 0.00000
414 5.7174 0.00000
415 5.7974 0.00000
416 5.8369 0.00000
417 5.8505 0.00000
418 5.8853 0.00000
419 5.9301 0.00000
420 5.9418 0.00000
421 6.0500 0.00000
422 6.2676 0.00000
423 6.3477 0.00000
424 6.3906 0.00000
425 6.4167 0.00000
426 6.4274 0.00000
427 6.4542 0.00000
428 6.4777 0.00000
429 6.4941 0.00000
430 6.6401 0.00000
431 6.7245 0.00000
432 6.7580 0.00000
433 6.8173 0.00000
434 6.8263 0.00000
435 6.8628 0.00000
436 6.8875 0.00000
437 7.0305 0.00000
438 7.1500 0.00000
439 7.1816 0.00000
440 7.2051 0.00000
441 7.2698 0.00000
442 7.2970 0.00000
443 7.3471 0.00000
444 7.3557 0.00000
445 7.3989 0.00000
446 7.4139 0.00000
447 7.4465 0.00000
448 7.4916 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.5769 1.00000
2 -21.5872 1.00000
3 -21.1280 1.00000
4 -20.5440 1.00000
5 -12.6913 1.00000
6 -9.7956 1.00000
7 -9.5459 1.00000
8 -9.4606 1.00000
9 -8.8670 1.00000
10 -8.2651 1.00000
11 -8.2523 1.00000
12 -8.2031 1.00000
13 -7.7339 1.00000
14 -7.5526 1.00000
15 -7.3731 1.00000
16 -7.3627 1.00000
17 -7.2437 1.00000
18 -7.1601 1.00000
19 -7.0793 1.00000
20 -7.0453 1.00000
21 -7.0325 1.00000
22 -7.0245 1.00000
23 -7.0216 1.00000
24 -6.8663 1.00000
25 -6.8475 1.00000
26 -6.7970 1.00000
27 -6.7494 1.00000
28 -6.6900 1.00000
29 -6.6817 1.00000
30 -6.6424 1.00000
31 -6.6228 1.00000
32 -6.6087 1.00000
33 -6.5218 1.00000
34 -6.5113 1.00000
35 -6.4702 1.00000
36 -6.4082 1.00000
37 -6.4016 1.00000
38 -6.3844 1.00000
39 -6.2948 1.00000
40 -6.2884 1.00000
41 -6.2817 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.83426
E6 (eV) : -20.0151
E8 (eV) : -17.8192
% 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 392390.70705392218.40361************ -228.96734 -155.48031 129.19781
Hartree402711.58823402532.88539************ -194.60302 -133.41172 96.76231
E(xc) -2991.60146 -2991.41395 -3009.78173 -0.12033 -0.16663 0.09195
Local ************************813879.06175 422.37408 292.40281 -221.20657
n-local 305.08237 301.96598 245.07341 0.60774 1.87088 2.08054
augment 3338.06604 3338.61562 3448.29744 -0.28816 -0.99868 -0.69863
Kinetic 9879.81021 9862.04184 10142.91460 0.46974 -3.38239 -5.55534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.80656 -39.75269 -26.91803 0.02698 0.01906 -0.01254
-------------------------------------------------------------------------------------
Total -67.16543 -67.47297 -2.22952 -0.50030 0.85301 0.65952
in kB -34.79552 -34.95485 -1.15502 -0.25918 0.44191 0.34167
external pressure = -23.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.110E+01 -.132E+01 0.288E+04 0.106E+01 0.131E+01 -.288E+04 0.428E-01 0.108E-01 -.105E+01 -.126E-02 -.708E-03 -.420E-01
0.208E+00 -.125E+01 0.107E+04 -.197E+00 0.127E+01 -.107E+04 -.124E-01 -.185E-01 -.402E+00 -.429E-03 -.223E-02 -.143E+00
-.141E+01 -.163E-01 0.108E+04 0.141E+01 0.255E-01 -.108E+04 -.158E-01 -.115E-01 -.435E+00 -.284E-03 -.198E-02 -.142E+00
-.207E+01 -.164E+01 0.108E+04 0.204E+01 0.169E+01 -.108E+04 0.362E-01 -.528E-01 -.389E+00 -.900E-03 -.156E-02 -.142E+00
0.332E+01 0.276E+00 0.108E+04 -.328E+01 -.244E+00 -.108E+04 -.528E-01 -.328E-01 -.380E+00 -.997E-03 -.169E-02 -.143E+00
-.535E-01 0.145E+01 0.107E+04 0.409E-01 -.145E+01 -.107E+04 0.126E-01 -.975E-02 -.392E+00 -.135E-02 0.423E-03 -.144E+00
0.293E+01 0.341E+01 0.107E+04 -.291E+01 -.340E+01 -.107E+04 -.339E-01 -.185E-01 -.412E+00 -.202E-02 0.719E-03 -.144E+00
0.115E+01 -.796E+00 0.107E+04 -.115E+01 0.816E+00 -.107E+04 -.248E-02 -.267E-01 -.349E+00 -.157E-02 0.110E-02 -.143E+00
0.130E+01 0.229E+01 0.108E+04 -.126E+01 -.232E+01 -.107E+04 -.567E-01 0.121E-01 -.403E+00 -.818E-03 0.373E-03 -.143E+00
-.314E+01 0.617E-02 0.108E+04 0.308E+01 0.685E-01 -.108E+04 0.667E-01 -.750E-01 -.454E+00 0.121E-02 -.434E-03 -.142E+00
-.713E+00 -.602E+01 0.107E+04 0.705E+00 0.603E+01 -.107E+04 0.909E-02 0.209E-02 -.393E+00 0.648E-03 0.136E-03 -.142E+00
0.140E+01 0.611E+00 0.108E+04 -.140E+01 -.606E+00 -.107E+04 0.510E-02 -.657E-02 -.394E+00 0.630E-04 -.309E-03 -.142E+00
0.242E+01 -.515E+01 0.107E+04 -.239E+01 0.516E+01 -.107E+04 -.402E-01 -.297E-02 -.376E+00 0.680E-03 -.507E-03 -.143E+00
-.271E+01 0.345E+01 0.108E+04 0.271E+01 -.344E+01 -.108E+04 0.256E-02 -.253E-01 -.432E+00 0.186E-02 0.129E-02 -.142E+00
-.978E+00 0.876E+00 0.107E+04 0.972E+00 -.899E+00 -.107E+04 0.361E-02 0.217E-01 -.427E+00 0.177E-02 0.121E-02 -.144E+00
-.134E+01 0.453E+01 0.108E+04 0.129E+01 -.452E+01 -.108E+04 0.651E-01 -.251E-01 -.419E+00 0.975E-03 0.161E-02 -.143E+00
-.282E-01 -.114E+01 0.106E+04 0.518E-01 0.102E+01 -.106E+04 -.235E-01 0.115E+00 -.461E+00 0.115E-02 0.179E-02 -.143E+00
0.130E+02 0.184E+02 -.740E+03 -.129E+02 -.183E+02 0.740E+03 -.561E-01 -.593E-01 0.304E+00 0.572E-03 0.176E-02 -.143E+00
0.187E+02 -.270E+01 -.743E+03 -.186E+02 0.275E+01 0.743E+03 -.104E+00 -.693E-01 0.246E+00 0.480E-03 -.107E-02 -.144E+00
0.858E+01 0.992E+01 -.754E+03 -.865E+01 -.989E+01 0.753E+03 0.380E-01 -.439E-01 0.462E+00 -.181E-02 0.195E-03 -.145E+00
-.306E+00 -.315E+01 -.755E+03 0.282E+00 0.309E+01 0.754E+03 0.933E-02 0.563E-01 0.452E+00 -.149E-02 -.258E-02 -.144E+00
0.452E+01 0.154E+02 -.760E+03 -.448E+01 -.154E+02 0.760E+03 -.370E-01 -.242E-01 0.399E+00 0.822E-03 0.173E-02 -.143E+00
-.537E+01 -.772E+01 -.766E+03 0.534E+01 0.769E+01 0.765E+03 0.358E-01 0.289E-01 0.411E+00 -.190E-02 -.209E-02 -.143E+00
0.332E+01 0.466E+01 -.767E+03 -.334E+01 -.468E+01 0.767E+03 0.220E-01 0.154E-01 0.428E+00 -.201E-02 0.292E-03 -.144E+00
0.749E+01 -.535E+01 -.762E+03 -.746E+01 0.538E+01 0.762E+03 -.393E-01 -.324E-01 0.356E+00 0.914E-03 -.829E-03 -.143E+00
-.172E+02 -.881E+01 -.741E+03 0.171E+02 0.874E+01 0.741E+03 0.345E-01 0.719E-01 0.432E+00 -.112E-02 -.190E-02 -.142E+00
-.798E+01 0.162E+02 -.732E+03 0.805E+01 -.161E+02 0.732E+03 -.651E-01 -.848E-01 0.485E+00 0.203E-02 0.235E-02 -.142E+00
-.165E+01 -.720E+01 -.739E+03 0.149E+01 0.735E+01 0.739E+03 0.159E+00 -.178E+00 0.477E-01 0.216E-02 -.420E-03 -.142E+00
-.133E+02 0.723E+01 -.760E+03 0.132E+02 -.723E+01 0.760E+03 0.403E-01 -.190E-01 0.354E+00 -.815E-03 0.686E-03 -.143E+00
-.691E+01 -.194E+02 -.753E+03 0.690E+01 0.194E+02 0.753E+03 0.901E-02 0.356E-01 0.377E+00 -.721E-03 -.168E-02 -.143E+00
-.346E+01 -.193E+01 -.765E+03 0.339E+01 0.193E+01 0.764E+03 0.539E-01 -.283E-01 0.477E+00 -.715E-03 0.934E-03 -.145E+00
0.521E+01 -.234E+02 -.777E+03 -.517E+01 0.230E+02 0.777E+03 -.421E-01 0.402E+00 -.130E+00 0.170E-02 0.964E-04 -.143E+00
-.432E+01 0.797E+01 -.756E+03 0.438E+01 -.794E+01 0.756E+03 -.526E-01 -.445E-01 0.504E+00 0.190E-02 0.239E-02 -.144E+00
0.272E+02 0.625E+02 -.243E+04 -.269E+02 -.629E+02 0.243E+04 -.341E+00 0.365E+00 0.118E+01 0.256E-02 0.155E-02 -.443E-01
0.367E+02 0.625E+02 -.260E+04 -.367E+02 -.626E+02 0.260E+04 -.461E-01 0.419E-01 0.106E+01 0.414E-03 0.105E-02 -.433E-01
0.778E+02 0.510E+02 -.253E+04 -.781E+02 -.517E+02 0.253E+04 0.297E+00 0.653E+00 0.135E+01 0.171E-03 0.393E-03 -.459E-01
-.532E+01 0.836E+02 -.256E+04 0.531E+01 -.835E+02 0.256E+04 0.133E-01 -.609E-01 0.751E+00 0.141E-02 0.271E-02 -.432E-01
0.369E+02 -.794E+02 -.242E+04 -.365E+02 0.797E+02 0.241E+04 -.327E+00 -.323E+00 0.195E+01 0.233E-02 -.647E-03 -.415E-01
0.195E+02 -.249E+02 -.260E+04 -.196E+02 0.252E+02 0.260E+04 0.104E+00 -.338E+00 0.101E+01 0.104E-02 0.689E-03 -.438E-01
0.529E+02 -.176E+02 -.258E+04 -.535E+02 0.177E+02 0.258E+04 0.598E+00 -.849E-01 0.137E+01 -.424E-03 -.125E-02 -.450E-01
0.855E+01 0.846E+01 -.263E+04 -.859E+01 -.840E+01 0.263E+04 0.312E-01 -.658E-01 0.101E+01 -.358E-03 -.287E-03 -.429E-01
0.844E+01 0.113E+02 -.263E+04 -.843E+01 -.113E+02 0.263E+04 -.404E-01 -.509E-02 0.990E+00 -.127E-02 0.269E-03 -.443E-01
-.213E+02 0.126E+02 -.261E+04 0.212E+02 -.126E+02 0.261E+04 0.738E-01 0.214E-01 0.986E+00 -.243E-02 -.264E-03 -.446E-01
-.393E+02 0.243E+02 -.261E+04 0.393E+02 -.243E+02 0.261E+04 0.493E-02 -.263E-01 0.951E+00 -.581E-03 0.216E-02 -.447E-01
-.904E+02 0.242E+02 -.250E+04 0.903E+02 -.244E+02 0.250E+04 0.116E+00 0.143E+00 0.152E+00 -.347E-03 0.976E-03 -.438E-01
-.203E+02 -.394E+02 -.262E+04 0.202E+02 0.394E+02 0.261E+04 0.414E-01 0.453E-01 0.103E+01 -.135E-02 -.205E-02 -.438E-01
-.438E+02 -.879E+02 -.247E+04 0.442E+02 0.876E+02 0.247E+04 -.416E+00 0.277E+00 -.576E-01 0.533E-03 -.180E-02 -.443E-01
-.775E+01 -.682E+02 -.260E+04 0.795E+01 0.684E+02 0.259E+04 -.193E+00 -.249E+00 0.971E+00 0.628E-03 -.111E-02 -.443E-01
-.555E+02 -.355E+02 -.259E+04 0.555E+02 0.355E+02 0.259E+04 0.121E-01 0.243E-01 0.100E+01 -.253E-02 -.233E-02 -.438E-01
-.201E+02 0.309E+02 -.227E+03 0.202E+02 -.315E+02 0.219E+03 -.105E+00 0.582E+00 0.741E+01 0.265E-04 0.270E-05 0.357E-02
-.157E+02 -.156E+02 -.234E+03 0.157E+02 0.152E+02 0.227E+03 0.750E-01 0.616E+00 0.633E+01 0.990E-04 -.102E-03 0.339E-02
-.126E+01 0.395E+02 -.318E+03 0.480E+01 -.446E+02 0.321E+03 -.355E+01 0.533E+01 -.229E+01 0.347E-03 -.435E-03 0.391E-02
-.125E+02 -.887E+02 -.346E+03 0.154E+02 0.956E+02 0.350E+03 -.285E+01 -.694E+01 -.351E+01 0.276E-03 0.531E-03 0.412E-02
-.143E+03 -.269E+03 -.177E+04 0.157E+03 0.303E+03 0.178E+04 -.140E+02 -.346E+02 -.168E+02 0.725E-03 0.317E-03 0.238E-01
0.169E+03 -.618E+02 -.188E+04 -.205E+03 0.527E+02 0.186E+04 0.358E+02 0.936E+01 0.152E+02 -.434E-03 -.705E-03 0.233E-01
-.201E+03 0.233E+03 -.176E+04 0.225E+03 -.259E+03 0.178E+04 -.229E+02 0.260E+02 -.231E+02 0.594E-03 -.322E-03 0.240E-01
0.261E+03 0.139E+03 -.174E+04 -.301E+03 -.154E+03 0.173E+04 0.402E+02 0.156E+02 0.112E+02 0.577E-04 -.730E-03 0.244E-01
-.571E+02 -.111E+02 -.191E+04 0.538E+02 0.117E+02 0.193E+04 0.305E+01 -.946E+00 -.179E+02 0.487E-03 -.944E-04 0.247E-01
-----------------------------------------------------------------------------------------------
-.356E+02 -.151E+02 0.310E+02 -.227E-12 -.199E-12 -.591E-11 0.356E+02 0.151E+02 -.252E+02 0.200E-02 -.166E-02 -.582E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96023 6.34605 0.05030 -0.001411 0.001206 -0.000260
9.57563 8.74834 0.04964 -0.000221 0.003210 -0.004169
8.19035 6.34687 0.05809 -0.001700 0.005329 0.021669
6.80370 8.74768 0.05835 -0.001816 -0.001386 0.024714
12.34520 3.94545 0.04996 -0.001628 0.002084 -0.011010
10.96107 1.54751 0.04970 0.001336 -0.000205 0.005648
9.57668 3.94604 0.05205 -0.001664 0.004581 0.008413
2.64489 1.54680 0.04592 0.001780 0.003244 -0.015000
15.11908 8.74791 0.05890 0.005459 0.000438 0.026452
13.73127 6.34722 0.05466 0.002963 0.007160 0.001719
12.34550 8.74740 0.05452 0.000916 0.003854 0.004891
5.41823 6.34676 0.05550 0.003030 0.004573 0.030588
8.19028 1.54649 0.05156 -0.000326 0.002944 0.006122
6.80468 3.94625 0.05906 0.003655 0.005665 0.017129
5.41709 1.54547 0.05500 0.002659 0.001735 0.001778
4.03127 3.94487 0.05494 0.004707 0.004135 -0.004349
12.34622 7.14481 2.34887 -0.002629 -0.002278 -0.032437
10.95941 4.74310 2.34987 -0.011128 -0.004226 -0.023660
9.57274 7.14824 2.34877 0.000169 -0.001145 -0.020334
13.73470 4.74505 2.34505 -0.013798 -0.002628 -0.048074
10.95978 9.54469 2.35178 -0.001476 -0.006121 -0.024736
4.03329 2.34422 2.34884 -0.011043 -0.010197 -0.046010
8.18997 9.54559 2.34465 0.000811 -0.006178 -0.021346
12.34659 2.34154 2.34571 -0.019430 -0.016958 -0.040948
8.18322 4.74822 2.35869 0.011082 -0.000812 -0.014606
6.79772 7.14084 2.36534 0.002459 0.006616 0.014314
5.41691 4.74611 2.35941 0.001874 -0.001898 -0.034355
15.12230 7.14164 2.35971 -0.002073 0.005024 -0.005120
9.57440 2.34357 2.34977 0.006456 -0.013154 -0.025821
13.73081 9.54302 2.35037 -0.000620 0.000209 -0.017046
6.80041 2.34450 2.35226 0.014496 -0.010694 -0.030876
16.50453 9.53477 2.35935 0.001335 -0.006358 -0.005050
5.42096 3.13700 4.60972 0.000210 -0.022257 -0.045315
4.02700 5.53610 4.60860 -0.008137 -0.018433 -0.017817
2.63649 3.13608 4.59413 -0.035283 -0.018935 -0.057724
12.34011 5.53290 4.59763 -0.016721 -0.008491 -0.034236
6.80613 0.74076 4.60601 0.004679 -0.003212 -0.014713
10.95763 7.93509 4.60480 0.002132 -0.001846 -0.019886
4.02783 0.73801 4.60292 -0.005352 -0.003495 -0.019305
13.72993 7.94242 4.60569 -0.007169 0.000298 -0.014369
9.57111 5.53335 4.60973 -0.007423 0.001383 -0.009894
8.19281 3.14148 4.60885 0.012027 -0.007493 -0.020085
6.79559 5.54163 4.63509 -0.004782 -0.029207 -0.008690
10.95532 3.13736 4.61211 -0.011873 -0.013200 -0.015163
8.18847 7.93909 4.60887 -0.001559 -0.000227 -0.004810
1.25361 0.73645 4.60140 -0.008221 -0.024779 -0.007855
5.41663 7.91759 4.64901 -0.009145 0.002594 0.011362
9.57618 0.73927 4.60212 0.007799 -0.015097 -0.006313
6.81259 3.90417 6.90601 -0.004639 -0.040154 0.023365
5.41530 1.52114 6.90161 -0.007039 -0.030825 0.025628
4.00934 3.89369 6.86771 -0.030145 -0.028610 -0.015138
8.18538 1.52807 6.91271 0.009588 -0.016190 0.021749
5.39769 6.30351 6.94024 0.024136 -0.002862 0.003833
15.10484 8.74638 6.89817 -0.011602 -0.008406 0.050058
13.69889 6.33285 6.87531 -0.021938 -0.013684 0.001705
12.33767 8.73456 6.90002 -0.006090 -0.004806 0.024744
2.64010 1.52419 6.90005 -0.022040 -0.027018 0.017800
12.33574 3.92560 6.90275 -0.017898 -0.006359 0.025779
10.95666 1.53048 6.90445 -0.006032 -0.004692 0.039245
9.57242 3.92536 6.93316 0.004340 -0.000345 0.030659
9.57030 8.72726 6.90009 -0.008475 -0.007963 0.027546
8.19902 6.32588 6.91572 0.004416 -0.004460 0.026384
6.80898 8.73811 6.90449 -0.002738 -0.007242 0.050594
10.95322 6.32727 6.90374 -0.019137 -0.000656 0.030688
8.79155 3.22161 9.23852 -0.084474 -0.049268 -0.316304
8.33420 5.61400 9.05076 0.052570 0.244038 0.240676
5.61927 5.12840 9.42870 -0.013854 0.146435 0.098459
5.41356 6.70806 9.49905 -0.016695 -0.025125 0.150749
8.36695 5.74061 10.06956 -0.127107 -0.199310 -0.206789
5.05704 5.90144 9.07736 0.151352 0.282529 0.146102
8.80328 3.26366 10.23327 0.335959 0.015292 0.394792
6.48672 4.08044 10.30163 0.180782 0.345164 0.022193
7.84429 4.40993 10.82941 -0.268643 -0.370854 -0.367932
-----------------------------------------------------------------------------------
total drift: 0.000323 -0.000309 0.017006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7121198450 eV
energy without entropy= -455.7119784111 energy(sigma->0) = -455.71207270
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.790
2 0.375 0.214 7.202 7.790
3 0.375 0.213 7.202 7.790
4 0.375 0.214 7.202 7.790
5 0.375 0.213 7.204 7.792
6 0.375 0.212 7.205 7.792
7 0.375 0.213 7.204 7.791
8 0.374 0.213 7.203 7.791
9 0.375 0.214 7.201 7.790
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.201 7.790
12 0.376 0.212 7.202 7.790
13 0.375 0.213 7.202 7.790
14 0.375 0.214 7.202 7.790
15 0.375 0.214 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.196 7.835
18 0.365 0.273 7.195 7.833
19 0.365 0.272 7.198 7.835
20 0.365 0.273 7.200 7.838
21 0.366 0.273 7.196 7.836
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.833
25 0.364 0.272 7.200 7.836
26 0.365 0.272 7.196 7.834
27 0.365 0.273 7.197 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.835
32 0.364 0.271 7.200 7.836
33 0.366 0.274 7.199 7.839
34 0.366 0.275 7.200 7.841
35 0.366 0.274 7.199 7.839
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.198 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.272 7.198 7.836
40 0.366 0.274 7.198 7.838
41 0.365 0.272 7.201 7.838
42 0.365 0.273 7.199 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.201 7.839
45 0.365 0.272 7.202 7.839
46 0.365 0.273 7.198 7.837
47 0.366 0.275 7.192 7.833
48 0.366 0.273 7.199 7.838
49 0.373 0.216 7.216 7.806
50 0.376 0.216 7.203 7.795
51 0.376 0.215 7.216 7.806
52 0.377 0.218 7.203 7.798
53 0.358 0.246 7.165 7.769
54 0.375 0.213 7.210 7.799
55 0.374 0.213 7.213 7.800
56 0.376 0.216 7.202 7.794
57 0.376 0.216 7.201 7.794
58 0.376 0.215 7.203 7.794
59 0.376 0.216 7.202 7.794
60 0.379 0.220 7.209 7.808
61 0.376 0.216 7.201 7.793
62 0.380 0.221 7.217 7.819
63 0.374 0.213 7.209 7.797
64 0.376 0.217 7.202 7.794
65 1.132 0.633 0.335 2.100
66 1.106 0.621 0.311 2.039
67 1.109 0.705 0.328 2.142
68 1.170 0.621 0.350 2.140
69 0.151 0.631 0.000 0.782
70 0.147 0.639 0.000 0.786
71 0.150 0.636 0.000 0.786
72 0.152 0.629 0.000 0.781
73 0.518 0.672 0.099 1.288
--------------------------------------------------
tot 29.33 21.42 462.27 513.02
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 0.000 0.000
66 0.000 0.000 0.000 0.000
67 0.000 -0.000 -0.000 -0.000
68 -0.000 -0.000 -0.000 -0.000
69 0.000 0.000 0.000 0.000
70 -0.000 -0.000 0.000 -0.000
71 0.000 0.000 0.000 0.000
72 -0.000 0.000 0.000 0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6041.876
User time (sec): 4959.552
System time (sec): 1082.324
Elapsed time (sec): 6044.620
Maximum memory used (kb): 215840.
Average memory used (kb): N/A
Minor page faults: 447488
Major page faults: 7
Voluntary context switches: 3258