./iterations/neb0_image05_iter42_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 2024.09.21 01:06:15
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 7 2.77 3 2.77 5 2.77 10 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80
19 2.80
3 0.408 0.661 0.002- 1 2.77 12 2.77 14 2.77 4 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 9 2.77 12 2.77 3 2.77 2 2.77 8 2.77 6 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80
18 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80
32 2.82
7 0.658 0.411 0.002- 5 2.77 1 2.77 6 2.77 14 2.77 13 2.77 3 2.77 18 2.79 29 2.80
25 2.81
8 0.158 0.161 0.001- 16 2.77 6 2.77 5 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80
23 2.80
9 0.908 0.911 0.002- 4 2.77 6 2.77 12 2.77 13 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.80
10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.77 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 27 2.80 28 2.80
26 2.80
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80
30 2.80
14 0.408 0.411 0.002- 7 2.77 13 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.79
27 2.80
17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 24 2.77 20 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.80
19 0.491 0.745 0.081- 38 2.76 23 2.77 21 2.77 45 2.77 25 2.77 17 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.80
20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 27 2.77 17 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 19 2.77 37 2.77 23 2.77 38 2.77 22 2.77 17 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 33 2.77 23 2.77 31 2.77 21 2.77 39 2.77 20 2.77 27 2.77
24 2.77 15 2.79 16 2.79 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 24 2.77 46 2.77 22 2.77 32 2.77 26 2.78
45 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 29 2.77 23 2.77 46 2.77 18 2.77 22 2.77 32 2.78 20 2.78
44 2.78 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 18 2.77 31 2.77 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.082- 45 2.75 32 2.76 28 2.76 27 2.77 25 2.77 19 2.78 43 2.78 23 2.78
47 2.78 12 2.80 3 2.81 4 2.81
27 0.242 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.80 16 2.80
28 0.992 0.744 0.081- 40 2.76 32 2.76 34 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.80 10 2.81
29 0.742 0.244 0.081- 42 2.77 44 2.77 24 2.77 48 2.77 18 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.77 40 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.80
31 0.492 0.244 0.081- 33 2.76 37 2.77 42 2.77 22 2.77 21 2.77 30 2.77 29 2.77 27 2.77
25 2.77 14 2.79 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.81 6 2.82
33 0.326 0.326 0.158- 31 2.76 37 2.77 27 2.77 22 2.77 43 2.77 39 2.77 51 2.77 42 2.77
34 2.78 35 2.79 49 2.80 50 2.81
34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78
40 2.78 55 2.79 51 2.79 53 2.82
35 0.074 0.326 0.158- 24 2.75 22 2.76 44 2.76 51 2.76 20 2.77 36 2.77 46 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.82
36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 41 2.77 17 2.77 38 2.77 55 2.77
34 2.77 40 2.78 64 2.81 58 2.82
37 0.575 0.077 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 40 2.77 36 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 22 2.77 33 2.77 35 2.77 46 2.77 38 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 28 2.76 30 2.77 37 2.77 17 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.80 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78
19 2.78 64 2.80 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77
43 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.577 0.160- 47 2.75 33 2.77 34 2.77 41 2.78 26 2.78 42 2.78 45 2.78 27 2.78
25 2.78 62 2.79 53 2.80 49 2.80
44 0.825 0.327 0.159- 42 2.76 35 2.76 48 2.77 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.80 60 2.82
45 0.325 0.827 0.159- 26 2.75 19 2.77 39 2.77 38 2.77 46 2.77 47 2.77 41 2.77 43 2.78
23 2.78 61 2.79 63 2.80 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 45 2.77 44 2.77 24 2.77 39 2.77
47 2.78 57 2.80 59 2.81 63 2.81
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 46 2.78
28 2.79 48 2.79 53 2.80 32 2.81
48 0.826 0.077 0.158- 32 2.76 46 2.76 30 2.77 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.406 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 62 2.80 33 2.80 43 2.80
51 2.81
50 0.409 0.158 0.238- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.77 37 2.80 48 2.81
42 2.82
53 0.159 0.656 0.239- 68 2.63 67 2.77 49 2.79 51 2.79 55 2.79 62 2.80 43 2.80 47 2.80
54 2.81 63 2.81 34 2.82
54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79
51 2.81
56 0.658 0.910 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.81
57 0.159 0.158 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.82
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.82
36 2.82
59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80
46 2.81
60 0.659 0.409 0.239- 65 2.54 49 2.76 58 2.76 62 2.77 59 2.77 64 2.77 52 2.77 42 2.82
44 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.80 53 2.80
41 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 46 2.81
53 2.81
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81
36 2.81
65 0.625 0.334 0.318- 71 1.00 60 2.54
66 0.458 0.588 0.312- 69 1.01 62 2.25
67 0.238 0.536 0.325- 70 1.01 68 1.59 72 1.60 53 2.77
68 0.138 0.700 0.328- 70 0.98 67 1.59 53 2.63
69 0.455 0.596 0.346- 66 1.01
70 0.149 0.617 0.313- 68 0.98 67 1.01
71 0.627 0.339 0.352- 65 1.00
72 0.370 0.428 0.355- 67 1.60
73 0.478 0.457 0.372-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658128960 0.661014750 0.001656430
0.408146860 0.911251690 0.001611670
0.408213750 0.661178500 0.002068890
0.158189600 0.911103500 0.002092730
0.908043280 0.411008360 0.001579100
0.908150120 0.161212030 0.001666480
0.658297480 0.411110760 0.001770110
0.158072840 0.161190980 0.001414540
0.908269090 0.911161330 0.002122540
0.908022730 0.661237540 0.001823100
0.658035850 0.911160440 0.001835280
0.158264300 0.661161270 0.002029550
0.658245730 0.161160600 0.001736890
0.408335570 0.411149210 0.002065510
0.408209230 0.161034580 0.001831850
0.158264950 0.410981280 0.001789460
0.741565310 0.744126650 0.080671130
0.741457970 0.493944040 0.080754170
0.491256950 0.744528050 0.080738460
0.991631880 0.494177550 0.080449550
0.491581680 0.994023080 0.080817110
0.241705840 0.244023910 0.080586840
0.241763000 0.994111210 0.080584920
0.991632980 0.243616380 0.080508220
0.491020080 0.494558600 0.081127710
0.241319470 0.743814660 0.081519440
0.241532780 0.494289870 0.081047210
0.992096640 0.743870020 0.081220320
0.741799750 0.243885560 0.080743380
0.741576930 0.993917290 0.080817340
0.491610530 0.244045820 0.080805180
0.992293220 0.992912470 0.081203870
0.325824900 0.326335430 0.158419220
0.075010680 0.576271280 0.158507430
0.074197430 0.326313630 0.157818840
0.824800030 0.576132040 0.158075270
0.575476840 0.077134500 0.158476070
0.575223520 0.826438260 0.158404730
0.324880610 0.076840800 0.158334500
0.824767960 0.827220090 0.158473730
0.575093840 0.576329250 0.158639960
0.575724500 0.327040740 0.158551420
0.324569030 0.576719490 0.159504340
0.824748780 0.326561030 0.158693060
0.325194370 0.826875680 0.158639570
0.074865730 0.076329900 0.158357730
0.076219030 0.824592550 0.160131180
0.825525380 0.076764390 0.158406960
0.411474390 0.405938600 0.237759490
0.409412090 0.157979530 0.237650150
0.158781990 0.405016980 0.236198880
0.659039740 0.158934990 0.238055160
0.159079350 0.656333290 0.238933140
0.906943630 0.910760050 0.237695630
0.905700430 0.659343610 0.236592680
0.657996300 0.909627410 0.237599530
0.158711190 0.158332100 0.237553720
0.908066320 0.408760030 0.237684490
0.908567590 0.159330360 0.237837000
0.659031770 0.408790440 0.238845170
0.408753210 0.908823980 0.237621580
0.410206280 0.658780810 0.238101860
0.159177900 0.909940470 0.237922420
0.658241210 0.658992920 0.237754660
0.624756650 0.334082200 0.317949510
0.457963750 0.587718770 0.311787940
0.238096030 0.536136120 0.325158600
0.137746600 0.699770200 0.328342060
0.454856090 0.595932950 0.346413210
0.148732610 0.616864820 0.312802570
0.627277710 0.339448130 0.352351610
0.370223170 0.427816160 0.354710780
0.478470180 0.457003430 0.372336570
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)
0.65812896 0.66101475 0.00165643
0.40814686 0.91125169 0.00161167
0.40821375 0.66117850 0.00206889
0.15818960 0.91110350 0.00209273
0.90804328 0.41100836 0.00157910
0.90815012 0.16121203 0.00166648
0.65829748 0.41111076 0.00177011
0.15807284 0.16119098 0.00141454
0.90826909 0.91116133 0.00212254
0.90802273 0.66123754 0.00182310
0.65803585 0.91116044 0.00183528
0.15826430 0.66116127 0.00202955
0.65824573 0.16116060 0.00173689
0.40833557 0.41114921 0.00206551
0.40820923 0.16103458 0.00183185
0.15826495 0.41098128 0.00178946
0.74156531 0.74412665 0.08067113
0.74145797 0.49394404 0.08075417
0.49125695 0.74452805 0.08073846
0.99163188 0.49417755 0.08044955
0.49158168 0.99402308 0.08081711
0.24170584 0.24402391 0.08058684
0.24176300 0.99411121 0.08058492
0.99163298 0.24361638 0.08050822
0.49102008 0.49455860 0.08112771
0.24131947 0.74381466 0.08151944
0.24153278 0.49428987 0.08104721
0.99209664 0.74387002 0.08122032
0.74179975 0.24388556 0.08074338
0.74157693 0.99391729 0.08081734
0.49161053 0.24404582 0.08080518
0.99229322 0.99291247 0.08120387
0.32582490 0.32633543 0.15841922
0.07501068 0.57627128 0.15850743
0.07419743 0.32631363 0.15781884
0.82480003 0.57613204 0.15807527
0.57547684 0.07713450 0.15847607
0.57522352 0.82643826 0.15840473
0.32488061 0.07684080 0.15833450
0.82476796 0.82722009 0.15847373
0.57509384 0.57632925 0.15863996
0.57572450 0.32704074 0.15855142
0.32456903 0.57671949 0.15950434
0.82474878 0.32656103 0.15869306
0.32519437 0.82687568 0.15863957
0.07486573 0.07632990 0.15835773
0.07621903 0.82459255 0.16013118
0.82552538 0.07676439 0.15840696
0.41147439 0.40593860 0.23775949
0.40941209 0.15797953 0.23765015
0.15878199 0.40501698 0.23619888
0.65903974 0.15893499 0.23805516
0.15907935 0.65633329 0.23893314
0.90694363 0.91076005 0.23769563
0.90570043 0.65934361 0.23659268
0.65799630 0.90962741 0.23759953
0.15871119 0.15833210 0.23755372
0.90806632 0.40876003 0.23768449
0.90856759 0.15933036 0.23783700
0.65903177 0.40879044 0.23884517
0.40875321 0.90882398 0.23762158
0.41020628 0.65878081 0.23810186
0.15917790 0.90994047 0.23792242
0.65824121 0.65899292 0.23775466
0.62475665 0.33408220 0.31794951
0.45796375 0.58771877 0.31178794
0.23809603 0.53613612 0.32515860
0.13774660 0.69977020 0.32834206
0.45485609 0.59593295 0.34641321
0.14873261 0.61686482 0.31280257
0.62727771 0.33944813 0.35235161
0.37022317 0.42781616 0.35471078
0.47847018 0.45700343 0.37233657
position of ions in cartesian coordinates (Angst):
10.96091020 6.34675689 0.04812329
9.57655969 8.74941586 0.04682290
8.19103341 6.34832914 0.06010625
6.80448747 8.74799301 0.06079886
12.34578728 3.94631154 0.04587667
10.96223868 1.54788310 0.04841527
9.57744863 3.94729474 0.05142597
2.64609143 1.54768099 0.04109580
15.12086311 8.74854827 0.06166491
13.73269205 6.34889601 0.05296545
12.34654768 8.74853972 0.05331931
5.41977374 6.34816370 0.05896333
8.19128901 1.54738929 0.05046085
6.80635949 3.94766392 0.06000805
5.41846116 1.54617931 0.05321966
4.03292103 3.94605153 0.05198813
12.34668708 7.14475878 2.34369101
10.95862256 4.74262146 2.34610352
9.57376887 7.14861284 2.34564711
13.73356973 4.74486351 2.33725357
10.96043200 9.54414834 2.34793208
4.03250209 2.34300434 2.34124218
8.19120623 9.54499452 2.34118640
12.34460895 2.33909143 2.33895808
8.18544991 4.74852218 2.35695576
6.79878279 7.14176320 2.36833646
5.41791989 4.74594196 2.35461704
15.12287985 7.14229474 2.35964630
9.57622551 2.34167597 2.34579004
13.73151749 9.54313259 2.34793876
6.80329145 2.34321471 2.34758548
16.50561334 9.53348478 2.35916839
5.42141124 3.13332136 4.60246065
4.02616602 5.53308941 4.60502336
2.63152221 3.13311205 4.58501816
12.33823247 5.53175249 4.59246807
6.80784437 0.74060967 4.60411228
10.95876274 7.93507666 4.60203968
4.02788133 0.73778970 4.59999933
13.72977062 7.94258343 4.60404430
9.57085854 5.53364601 4.60887368
8.19593256 3.14009342 4.60630138
6.79547871 5.53739292 4.63398600
10.95418019 3.13548747 4.61041636
8.18913978 7.93927657 4.60886235
1.25315962 0.73288428 4.60067422
5.41611908 7.91735501 4.65219722
9.57805543 0.73705605 4.60210447
6.81227452 3.89763406 6.90748696
5.41486164 1.51684614 6.90431037
4.00559061 3.88878509 6.86214748
8.18775457 1.52602002 6.91607689
5.40204646 6.30180768 6.94158433
15.10394340 8.74469536 6.90563168
13.69644604 6.33071137 6.87358832
12.33761092 8.73382028 6.90283974
2.63732069 1.52023135 6.90150885
12.33357922 3.92472412 6.90530803
10.95643619 1.52981618 6.90973881
9.57272705 3.92501611 6.93902859
9.56982434 8.72610612 6.90348034
8.19983291 6.32530763 6.91743364
6.80899745 8.73682614 6.91222047
10.95094679 6.32734421 6.90734664
8.77858099 3.20770225 9.23720056
8.33538636 5.64300290 9.05819209
5.61178952 5.14773023 9.44664203
5.40632271 6.71886873 9.53912922
8.34646693 5.72187164 10.06413974
5.06854177 5.92284975 9.08766954
8.83627749 3.25922342 10.23666459
6.47620356 4.10769224 10.30520417
7.83812529 4.38793486 10.81727591
--------------------------------------------------------------------------------------------------------
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 4542 (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) : 0.4233635E+04 (-0.2539480E+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 235,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14246.250843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008469 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085195
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -407239.17392923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42867667
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00246294
eigenvalues EBANDS = 2476.71806061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.63489945 eV
energy without entropy = 4233.63736239 energy(sigma->0) = 4233.63572043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4337707E+04 (-0.3934231E+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 235,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14246.250843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008469 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085195
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -407239.17392923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42867667
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00299292
eigenvalues EBANDS = -1860.98849366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.07218480 eV
energy without entropy = -104.06919188 energy(sigma->0) = -104.07118716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3226845E+03 (-0.3021032E+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 235,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14246.250843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008469 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085195
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -407239.17392923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42867667
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00964214
eigenvalues EBANDS = -2183.68561044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.75666652 eV
energy without entropy = -426.76630866 energy(sigma->0) = -426.75988057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8509444E+01 (-0.8402721E+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 235,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14246.250843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008469 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085195
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -407239.17392923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42867667
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01311383
eigenvalues EBANDS = -2192.19852599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.26611038 eV
energy without entropy = -435.27922421 energy(sigma->0) = -435.27048166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2945760E+00 (-0.2934885E+00)
number of electron 674.0000010 magnetization 69.7868722
augmentation part 188.6895536 magnetization 54.6044063
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14246.250843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99551E+01 rms(broyden)= 0.99548E+01
rms(prec ) = 0.10022E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66085195
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -407239.17392923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42867667
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01319362
eigenvalues EBANDS = -2192.49318180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.56068640 eV
energy without entropy = -435.57388002 energy(sigma->0) = -435.56508427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9722
total energy-change (2. order) : 0.5650940E+02 (-0.1139400E+02)
number of electron 674.0000011 magnetization 66.3916386
augmentation part 198.5203685 magnetization 48.1510120
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.050871 electrons x Angstroem
Tr[quadrupol] -14237.295467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 0.252213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67411E+01 rms(broyden)= 0.67409E+01
rms(prec ) = 0.69229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
1.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90452056
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406512.63404934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.76953588
PAW double counting = 52091.94238606 -50383.18749430
entropy T*S EENTRO = 0.00437551
eigenvalues EBANDS = -2780.00233869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.05128563 eV
energy without entropy = -379.05566115 energy(sigma->0) = -379.05274414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9888
total energy-change (2. order) :-0.1160205E+03 (-0.1573751E+02)
number of electron 674.0000011 magnetization 63.2769863
augmentation part 194.5912886 magnetization 52.7815131
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.638141 electrons x Angstroem
Tr[quadrupol] -14261.229595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011913 eV
added-field ion interaction -14.587659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89471E+01 rms(broyden)= 0.89469E+01
rms(prec ) = 0.99644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8886
1.4207 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.05281107
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -407334.53671799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.04207767
PAW double counting = 57330.65669071 -55668.52433196
entropy T*S EENTRO = -0.00179434
eigenvalues EBANDS = -1998.91226755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.07175370 eV
energy without entropy = -495.06995936 energy(sigma->0) = -495.07115559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9813
total energy-change (2. order) : 0.1096152E+03 (-0.5795518E+01)
number of electron 674.0000011 magnetization 61.4124050
augmentation part 201.4475151 magnetization 46.4170412
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.319436 electrons x Angstroem
Tr[quadrupol] -14249.099222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002985 eV
added-field ion interaction 6.349102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34688E+01 rms(broyden)= 0.34686E+01
rms(prec ) = 0.41489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9373
1.8861 0.6088 0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.99850000
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406738.70536492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.43122224
PAW double counting = 60523.26380447 -58895.72857078
entropy T*S EENTRO = -0.00486196
eigenvalues EBANDS = -2476.86306668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.45655894 eV
energy without entropy = -385.45169698 energy(sigma->0) = -385.45493829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.1402925E+03 (-0.5042890E+01)
number of electron 674.0000011 magnetization 59.4706201
augmentation part 196.5728721 magnetization 46.6804613
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -3.446015 electrons x Angstroem
Tr[quadrupol] -14243.468633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.347406 eV
added-field ion interaction -37.648139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91444E+01 rms(broyden)= 0.91442E+01
rms(prec ) = 0.12679E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8348
2.1675 0.7285 0.3144 0.1289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.65683844
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406668.10204460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.05820613
PAW double counting = 61350.51252981 -59727.09184642
entropy T*S EENTRO = -0.00035252
eigenvalues EBANDS = -2637.93420411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -525.74909457 eV
energy without entropy = -525.74874205 energy(sigma->0) = -525.74897706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) : 0.1391399E+03 (-0.3410363E+01)
number of electron 674.0000011 magnetization 58.1610271
augmentation part 201.4468277 magnetization 40.6477488
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.620618 electrons x Angstroem
Tr[quadrupol] -14249.938484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011268 eV
added-field ion interaction -0.626436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35956E+01 rms(broyden)= 0.35952E+01
rms(prec ) = 0.39820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
2.2301 0.7487 0.3815 0.2707 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01467918
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406786.17823241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.54647419
PAW double counting = 62224.72413393 -60609.39555903
entropy T*S EENTRO = 0.00838326
eigenvalues EBANDS = -2414.48082469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.60916688 eV
energy without entropy = -386.61755014 energy(sigma->0) = -386.61196130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9776
total energy-change (2. order) : 0.1103242E+02 (-0.6850600E+00)
number of electron 674.0000011 magnetization 57.4014906
augmentation part 201.3545313 magnetization 40.7043308
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.083689 electrons x Angstroem
Tr[quadrupol] -14249.717271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction 0.084474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18611E+01 rms(broyden)= 0.18610E+01
rms(prec ) = 0.20783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
2.0021 0.7283 0.7283 0.3248 0.3248 0.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73665185
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406792.19763958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.91064200
PAW double counting = 62461.15274566 -60846.72528757
entropy T*S EENTRO = -0.00065445
eigenvalues EBANDS = -2395.60498665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.57675004 eV
energy without entropy = -375.57609560 energy(sigma->0) = -375.57653189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) :-0.3924104E+01 (-0.5411608E+00)
number of electron 674.0000011 magnetization 56.1963220
augmentation part 200.9883972 magnetization 39.7821651
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.192829 electrons x Angstroem
Tr[quadrupol] -14248.775421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001088 eV
added-field ion interaction -1.531354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13840E+01 rms(broyden)= 0.13839E+01
rms(prec ) = 0.14846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
1.9825 0.7869 0.7869 0.5385 0.3053 0.3053 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11994182
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406784.61558773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.02294992
PAW double counting = 61934.57477051 -60312.73327438
entropy T*S EENTRO = -0.00637963
eigenvalues EBANDS = -2410.01505369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.50085450 eV
energy without entropy = -379.49447487 energy(sigma->0) = -379.49872795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) :-0.2782436E+01 (-0.1806742E+00)
number of electron 674.0000011 magnetization 54.1444996
augmentation part 200.7958851 magnetization 38.4065573
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.130274 electrons x Angstroem
Tr[quadrupol] -14249.377972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000497 eV
added-field ion interaction -1.811950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13026E+01 rms(broyden)= 0.13025E+01
rms(prec ) = 0.13748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
2.0802 0.9673 0.7114 0.7114 0.3389 0.3389 0.1067 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83993707
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406812.29814475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.72900876
PAW double counting = 61936.08341049 -60313.48458022
entropy T*S EENTRO = -0.00659255
eigenvalues EBANDS = -2383.29810842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28329092 eV
energy without entropy = -382.27669837 energy(sigma->0) = -382.28109340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10123
total energy-change (2. order) :-0.1039489E+01 (-0.6228133E-01)
number of electron 674.0000011 magnetization 52.1563813
augmentation part 200.5892115 magnetization 36.2675229
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.100327 electrons x Angstroem
Tr[quadrupol] -14250.874209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction -0.497410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10088E+01 rms(broyden)= 0.10088E+01
rms(prec ) = 0.10545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
2.1478 1.0614 0.7405 0.7405 0.5491 0.1067 0.3082 0.3082 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15467843
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406861.62191444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.51663552
PAW double counting = 62117.14104366 -60496.01934641
entropy T*S EENTRO = -0.00930981
eigenvalues EBANDS = -2333.63634543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32277979 eV
energy without entropy = -383.31346998 energy(sigma->0) = -383.31967652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10294
total energy-change (2. order) :-0.2314092E+01 (-0.5165178E-01)
number of electron 674.0000011 magnetization 48.6758566
augmentation part 200.4968548 magnetization 32.8949824
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.101426 electrons x Angstroem
Tr[quadrupol] -14251.867564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000301 eV
added-field ion interaction 0.404995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88220E+00 rms(broyden)= 0.88218E+00
rms(prec ) = 0.91605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
2.1582 1.0345 1.0345 0.7058 0.7058 0.1067 0.3139 0.3139 0.3282 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05707684
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406893.22424572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77252161
PAW double counting = 62175.09883012 -60554.77425336
entropy T*S EENTRO = -0.00382308
eigenvalues EBANDS = -2302.71475669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63687160 eV
energy without entropy = -385.63304852 energy(sigma->0) = -385.63559724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11374
total energy-change (2. order) :-0.4747996E+01 (-0.1169731E+00)
number of electron 674.0000011 magnetization 44.4031251
augmentation part 200.3820702 magnetization 29.5041532
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.116455 electrons x Angstroem
Tr[quadrupol] -14252.922129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction 0.812462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82276E+00 rms(broyden)= 0.82274E+00
rms(prec ) = 0.87003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7387
1.9352 1.9352 1.1933 0.6179 0.6179 0.6002 0.1067 0.3192 0.3192 0.2697
0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46444851
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406928.14375184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.98435874
PAW double counting = 62085.70473568 -60465.06983206
entropy T*S EENTRO = -0.00561135
eigenvalues EBANDS = -2270.47099350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.38486712 eV
energy without entropy = -390.37925577 energy(sigma->0) = -390.38299667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11840
total energy-change (2. order) :-0.5279156E+01 (-0.1809385E+00)
number of electron 674.0000011 magnetization 38.0763191
augmentation part 200.2351593 magnetization 24.1172691
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.202123 electrons x Angstroem
Tr[quadrupol] -14253.427921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001195 eV
added-field ion interaction -7.032703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69682E+00 rms(broyden)= 0.69680E+00
rms(prec ) = 0.75314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8494
2.7115 2.7115 1.1191 0.7531 0.6619 0.6619 0.1067 0.3199 0.3199 0.3593
0.2589 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.61848456
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406957.66056040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.90224834
PAW double counting = 61868.07860989 -60245.75406444
entropy T*S EENTRO = -0.01172381
eigenvalues EBANDS = -2236.98879547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.66402263 eV
energy without entropy = -395.65229882 energy(sigma->0) = -395.66011469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12597
total energy-change (2. order) :-0.6561639E+01 (-0.3614301E+00)
number of electron 674.0000011 magnetization 36.1950901
augmentation part 200.0952656 magnetization 24.6016128
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.264474 electrons x Angstroem
Tr[quadrupol] -14254.204087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002046 eV
added-field ion interaction -12.358489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72679E+00 rms(broyden)= 0.72678E+00
rms(prec ) = 0.76282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
3.4148 2.4805 1.0424 0.8789 0.6468 0.6468 0.1067 0.3495 0.3495 0.3433
0.2964 0.2589 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.29184788
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406983.09666398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.15079810
PAW double counting = 61599.39782200 -59974.69089946
entropy T*S EENTRO = -0.01950196
eigenvalues EBANDS = -2211.41084255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.22566129 eV
energy without entropy = -402.20615932 energy(sigma->0) = -402.21916063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.1200028E+01 (-0.3822778E-01)
number of electron 674.0000011 magnetization 34.1535670
augmentation part 200.0834977 magnetization 23.3069867
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.279324 electrons x Angstroem
Tr[quadrupol] -14254.289200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002283 eV
added-field ion interaction -14.719225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67183E+00 rms(broyden)= 0.67183E+00
rms(prec ) = 0.70885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8453
3.8410 2.4163 0.9836 0.9836 0.6265 0.6265 0.4614 0.4614 0.1067 0.3012
0.3012 0.2830 0.2090 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.93087582
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406984.96639223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.44218757
PAW double counting = 61583.84171695 -59959.05111961
entropy T*S EENTRO = -0.01976159
eigenvalues EBANDS = -2207.75497463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.42568903 eV
energy without entropy = -403.40592744 energy(sigma->0) = -403.41910183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11219
total energy-change (2. order) :-0.1854472E+01 (-0.4751120E-01)
number of electron 674.0000011 magnetization 27.2561944
augmentation part 200.0527280 magnetization 17.2260421
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.289993 electrons x Angstroem
Tr[quadrupol] -14254.352818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002460 eV
added-field ion interaction -16.146643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65032E+00 rms(broyden)= 0.65031E+00
rms(prec ) = 0.69512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9573
5.3846 2.2929 1.0518 1.0518 0.7075 0.7075 0.7716 0.6476 0.1067 0.3162
0.3162 0.3439 0.2585 0.2085 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.50328031
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406982.36601295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.09759486
PAW double counting = 61578.66077545 -59953.88522128
entropy T*S EENTRO = -0.01069757
eigenvalues EBANDS = -2209.43165841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.28016090 eV
energy without entropy = -405.26946333 energy(sigma->0) = -405.27659504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13591
total energy-change (2. order) :-0.4182430E+01 (-0.2712962E+00)
number of electron 674.0000011 magnetization 21.4976739
augmentation part 200.0195558 magnetization 13.7466072
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.294277 electrons x Angstroem
Tr[quadrupol] -14254.561343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002533 eV
added-field ion interaction -15.507163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56795E+00 rms(broyden)= 0.56794E+00
rms(prec ) = 0.59899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
8.1366 2.1632 1.3882 1.3882 0.9464 0.6957 0.6957 0.5952 0.1067 0.3890
0.3173 0.3173 0.2926 0.2621 0.2075 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.14268679
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406968.05767009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.85136395
PAW double counting = 61554.36923926 -59929.72808881
entropy T*S EENTRO = -0.01953585
eigenvalues EBANDS = -2225.17236504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46259111 eV
energy without entropy = -409.44305525 energy(sigma->0) = -409.45607915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12734
total energy-change (2. order) :-0.2518055E+01 (-0.1324875E+00)
number of electron 674.0000011 magnetization 19.4618294
augmentation part 199.9986416 magnetization 14.6476394
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.249467 electrons x Angstroem
Tr[quadrupol] -14254.604327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001821 eV
added-field ion interaction -10.912933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58536E+00 rms(broyden)= 0.58535E+00
rms(prec ) = 0.59226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
8.8903 2.1702 1.4646 1.4646 0.9098 0.7031 0.7031 0.6084 0.3911 0.1067
0.3192 0.3192 0.2704 0.2704 0.2085 0.2085 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.73762968
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406945.48439918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52466350
PAW double counting = 61555.07229269 -59930.89093416
entropy T*S EENTRO = -0.02910005
eigenvalues EBANDS = -2252.06257735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.98064617 eV
energy without entropy = -411.95154612 energy(sigma->0) = -411.97094615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10608
total energy-change (2. order) :-0.1578578E+01 (-0.1389289E-01)
number of electron 674.0000011 magnetization 18.6388035
augmentation part 200.0030502 magnetization 14.7729796
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.238648 electrons x Angstroem
Tr[quadrupol] -14254.479233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001666 eV
added-field ion interaction -9.015575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57082E+00 rms(broyden)= 0.57082E+00
rms(prec ) = 0.57713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
9.0029 2.1774 1.4701 1.4701 0.9073 0.7047 0.7047 0.6101 0.3882 0.3183
0.3183 0.1067 0.2700 0.2700 0.2072 0.1943 0.1716 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.63514249
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406931.73679996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.91571191
PAW double counting = 61533.63231765 -59909.50768875
entropy T*S EENTRO = -0.02060824
eigenvalues EBANDS = -2267.62907837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55922456 eV
energy without entropy = -413.53861633 energy(sigma->0) = -413.55235515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) :-0.5080839E+00 (-0.3814408E-02)
number of electron 674.0000011 magnetization 17.0362844
augmentation part 200.0124047 magnetization 13.5279279
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.238572 electrons x Angstroem
Tr[quadrupol] -14254.362234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001665 eV
added-field ion interaction -9.012706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56921E+00 rms(broyden)= 0.56921E+00
rms(prec ) = 0.57726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
9.4530 2.1924 1.4804 1.4804 0.9216 0.7076 0.7076 0.6103 0.4401 0.4401
0.1067 0.3903 0.3179 0.3179 0.2875 0.2641 0.2072 0.2043 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.63801254
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406926.31377334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40527808
PAW double counting = 61519.66044167 -59895.50382117
entropy T*S EENTRO = -0.01677669
eigenvalues EBANDS = -2273.08844825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06730846 eV
energy without entropy = -414.05053177 energy(sigma->0) = -414.06171623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11054
total energy-change (2. order) :-0.3131131E+00 (-0.5276346E-02)
number of electron 674.0000011 magnetization 13.3802836
augmentation part 200.0142984 magnetization 10.5209006
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.235163 electrons x Angstroem
Tr[quadrupol] -14254.197342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001618 eV
added-field ion interaction -8.883910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57036E+00 rms(broyden)= 0.57036E+00
rms(prec ) = 0.58052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
10.7168 2.2020 1.4975 1.4975 0.9594 0.8428 0.8428 0.7021 0.7021 0.6088
0.4088 0.1067 0.3195 0.3195 0.2919 0.2919 0.2521 0.2075 0.1919 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.76685502
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406917.75536023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07960306
PAW double counting = 61501.37138998 -59877.20534708
entropy T*S EENTRO = -0.00760859
eigenvalues EBANDS = -2281.78173242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38042159 eV
energy without entropy = -414.37281299 energy(sigma->0) = -414.37788539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12424
total energy-change (2. order) :-0.5138699E+00 (-0.1644202E-01)
number of electron 674.0000011 magnetization 9.0067649
augmentation part 200.0290173 magnetization 7.1544834
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.216939 electrons x Angstroem
Tr[quadrupol] -14253.844845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001377 eV
added-field ion interaction -8.195472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48747E+00 rms(broyden)= 0.48747E+00
rms(prec ) = 0.49556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
13.0808 2.1453 1.6966 1.6966 1.1522 1.1522 0.8831 0.6955 0.6955 0.5638
0.5638 0.1067 0.3749 0.3162 0.3162 0.3318 0.2564 0.2564 0.2074 0.1923
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.45553441
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406899.42318066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49281032
PAW double counting = 61475.28501643 -59851.20380296
entropy T*S EENTRO = 0.01264229
eigenvalues EBANDS = -2300.66509000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89429148 eV
energy without entropy = -414.90693377 energy(sigma->0) = -414.89850558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12172
total energy-change (2. order) :-0.4504048E+00 (-0.1151469E-01)
number of electron 674.0000011 magnetization 6.8731201
augmentation part 200.0394928 magnetization 5.5135558
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.170045 electrons x Angstroem
Tr[quadrupol] -14253.179982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000846 eV
added-field ion interaction -4.901856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33998E+00 rms(broyden)= 0.33998E+00
rms(prec ) = 0.34796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
15.1763 2.0432 1.8599 1.8599 1.2586 1.2586 0.7205 0.7205 0.6764 0.6764
0.6952 0.5171 0.1067 0.3694 0.3168 0.3168 0.3053 0.2611 0.2488 0.2075
0.1923 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.74968144
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406870.47920237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84240967
PAW double counting = 61488.65892591 -59864.97370556
entropy T*S EENTRO = 0.01039034
eigenvalues EBANDS = -2332.30497440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34469627 eV
energy without entropy = -415.35508661 energy(sigma->0) = -415.34815972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11159
total energy-change (2. order) :-0.3841752E+00 (-0.5078656E-02)
number of electron 674.0000011 magnetization 5.8508309
augmentation part 200.0686089 magnetization 4.8288566
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.145992 electrons x Angstroem
Tr[quadrupol] -14252.346251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000624 eV
added-field ion interaction -3.772915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29563E+00 rms(broyden)= 0.29563E+00
rms(prec ) = 0.31373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
17.1911 1.9341 1.9341 1.9502 1.3980 1.3980 0.8392 0.8392 0.6909 0.6909
0.6741 0.5664 0.1067 0.3807 0.3174 0.3174 0.3036 0.3036 0.2570 0.2472
0.2074 0.1923 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.87884444
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406838.89666987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21244528
PAW double counting = 61546.58438793 -59923.60666503
entropy T*S EENTRO = 0.00721930
eigenvalues EBANDS = -2364.06021223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72887149 eV
energy without entropy = -415.73609079 energy(sigma->0) = -415.73127793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10851
total energy-change (2. order) :-0.3416067E+00 (-0.3959737E-02)
number of electron 674.0000011 magnetization 4.9989480
augmentation part 200.1179156 magnetization 4.0878523
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.127367 electrons x Angstroem
Tr[quadrupol] -14251.690617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction -2.531548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27707E+00 rms(broyden)= 0.27707E+00
rms(prec ) = 0.30365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
19.5665 2.0394 2.0394 1.7868 1.6415 1.6415 0.8993 0.8993 0.6871 0.6871
0.6411 0.6411 0.4382 0.1067 0.3611 0.3170 0.3170 0.3159 0.2588 0.2506
0.2074 0.1922 0.1661 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12036016
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406812.24163165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67094272
PAW double counting = 61594.84812641 -59972.51359739
entropy T*S EENTRO = 0.00612361
eigenvalues EBANDS = -2391.11258072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07047818 eV
energy without entropy = -416.07660179 energy(sigma->0) = -416.07251939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10662
total energy-change (2. order) :-0.4471212E+00 (-0.3638779E-02)
number of electron 674.0000011 magnetization 4.5585678
augmentation part 200.1790555 magnetization 3.7414947
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.106755 electrons x Angstroem
Tr[quadrupol] -14250.914665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction -1.166310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15852E+00 rms(broyden)= 0.15851E+00
rms(prec ) = 0.17663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
21.0676 2.2778 2.2778 1.8478 1.8478 1.5258 0.9064 0.9064 0.6893 0.6893
0.6769 0.6769 0.5727 0.1067 0.3959 0.3170 0.3170 0.3296 0.3084 0.2600
0.2486 0.2074 0.1923 0.1664 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.48573968
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406780.96619050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96291212
PAW double counting = 61647.05510121 -60025.44994816
entropy T*S EENTRO = 0.00543806
eigenvalues EBANDS = -2422.76243047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51759937 eV
energy without entropy = -416.52303742 energy(sigma->0) = -416.51941205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.3742923E+00 (-0.1821967E-02)
number of electron 674.0000011 magnetization 3.6202810
augmentation part 200.2046530 magnetization 2.8777921
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.057937 electrons x Angstroem
Tr[quadrupol] -14250.265406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -2.707305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12355E+00 rms(broyden)= 0.12354E+00
rms(prec ) = 0.12849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5625
21.9666 2.2817 2.2817 1.9859 1.9859 1.4340 0.9260 0.9260 0.6990 0.6990
0.7271 0.7271 0.5844 0.4470 0.1067 0.3626 0.3169 0.3169 0.3111 0.2966
0.2596 0.2490 0.2074 0.1923 0.1664 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94498027
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406762.61996948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47023194
PAW double counting = 61663.92309077 -60042.56848640
entropy T*S EENTRO = 0.00479087
eigenvalues EBANDS = -2439.19830839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89189172 eV
energy without entropy = -416.89668259 energy(sigma->0) = -416.89348867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.1574469E+00 (-0.1256552E-02)
number of electron 674.0000011 magnetization 2.7354907
augmentation part 200.2251279 magnetization 2.1944666
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.020978 electrons x Angstroem
Tr[quadrupol] -14249.776703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.293204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88508E-01 rms(broyden)= 0.88505E-01
rms(prec ) = 0.91604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
22.5942 2.5313 2.5313 1.8207 1.8207 1.4357 0.9787 0.9787 0.7950 0.7950
0.6997 0.6997 0.5684 0.5684 0.1067 0.4002 0.3171 0.3171 0.3346 0.3086
0.2737 0.2600 0.2478 0.2074 0.1923 0.1665 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.35916632
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406744.50205889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18694377
PAW double counting = 61678.31077818 -60057.22715250
entropy T*S EENTRO = 0.00266600
eigenvalues EBANDS = -2458.33146024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04933866 eV
energy without entropy = -417.05200466 energy(sigma->0) = -417.05022732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10607
total energy-change (2. order) :-0.1196317E+00 (-0.9125861E-03)
number of electron 674.0000011 magnetization 1.8925808
augmentation part 200.2387300 magnetization 1.5373548
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.009917 electrons x Angstroem
Tr[quadrupol] -14249.318803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.670536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93518E-01 rms(broyden)= 0.93516E-01
rms(prec ) = 0.99936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
22.8754 2.6259 2.6259 1.7296 1.7296 1.4678 1.0675 1.0675 0.8195 0.8195
0.6958 0.6958 0.6211 0.5707 0.4299 0.1067 0.3168 0.3168 0.3423 0.3034
0.3034 0.2601 0.2476 0.2074 0.1923 0.2173 0.1664 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98184411
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406729.77142765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98443996
PAW double counting = 61682.81645513 -60061.85978064
entropy T*S EENTRO = 0.00015596
eigenvalues EBANDS = -2473.47243596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16897040 eV
energy without entropy = -417.16912635 energy(sigma->0) = -417.16902238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10843
total energy-change (2. order) :-0.5656537E-01 (-0.7973853E-03)
number of electron 674.0000011 magnetization 1.3074639
augmentation part 200.2427502 magnetization 1.1318341
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.012060 electrons x Angstroem
Tr[quadrupol] -14248.850588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.815454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89791E-01 rms(broyden)= 0.89790E-01
rms(prec ) = 0.10200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
23.0684 2.6882 2.6882 1.6515 1.5267 1.5267 1.2116 1.2116 0.6949 0.6949
0.7849 0.7849 0.7268 0.5646 0.5646 0.1067 0.3905 0.3568 0.3169 0.3169
0.3119 0.2895 0.2597 0.2488 0.2074 0.1923 0.1666 0.1677 0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83692531
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406715.60803423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87819378
PAW double counting = 61678.12559479 -60057.13617854
entropy T*S EENTRO = -0.00080884
eigenvalues EBANDS = -2487.47300674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22553577 eV
energy without entropy = -417.22472693 energy(sigma->0) = -417.22526615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11078
total energy-change (2. order) :-0.6172081E-01 (-0.8147158E-03)
number of electron 674.0000011 magnetization 0.6389481
augmentation part 200.2369735 magnetization 0.5809348
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.016234 electrons x Angstroem
Tr[quadrupol] -14248.488227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.049233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57371E-01 rms(broyden)= 0.57370E-01
rms(prec ) = 0.61534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
23.5733 2.8117 2.8117 2.0978 1.4506 1.4506 1.4396 1.0698 1.0698 0.7929
0.7929 0.6968 0.6968 0.6182 0.5541 0.4704 0.1067 0.3680 0.3168 0.3168
0.3255 0.3085 0.2729 0.2594 0.2485 0.2074 0.1923 0.1688 0.1666 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60314265
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406705.13526264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81582174
PAW double counting = 61663.36786026 -60042.15242942
entropy T*S EENTRO = -0.00067284
eigenvalues EBANDS = -2497.93749502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28725658 eV
energy without entropy = -417.28658374 energy(sigma->0) = -417.28703230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11427
total energy-change (2. order) :-0.1283050E+00 (-0.9822379E-03)
number of electron 674.0000011 magnetization -0.2210303
augmentation part 200.2322837 magnetization -0.1498956
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.012942 electrons x Angstroem
Tr[quadrupol] -14248.121254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.797828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54511E-01 rms(broyden)= 0.54509E-01
rms(prec ) = 0.59990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
24.0840 2.8955 2.8955 2.0142 1.8147 1.5928 1.5928 1.0768 1.0768 0.8094
0.8094 0.6975 0.6975 0.6419 0.5440 0.5440 0.4144 0.1067 0.3596 0.3169
0.3169 0.3127 0.3127 0.2592 0.2592 0.2492 0.2074 0.1923 0.1689 0.1664
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85454986
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406693.47176853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68531706
PAW double counting = 61653.39305527 -60032.00224190
entropy T*S EENTRO = -0.00074031
eigenvalues EBANDS = -2510.02551169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41556154 eV
energy without entropy = -417.41482123 energy(sigma->0) = -417.41531477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11817
total energy-change (2. order) :-0.1037346E+00 (-0.1374891E-02)
number of electron 674.0000011 magnetization -0.4528041
augmentation part 200.2335782 magnetization -0.2211392
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.019731 electrons x Angstroem
Tr[quadrupol] -14247.660720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.157488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58403E-01 rms(broyden)= 0.58402E-01
rms(prec ) = 0.62869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
24.2749 4.2169 2.2267 2.2267 1.7815 1.5857 1.5857 1.1943 1.1943 0.8357
0.8357 0.6957 0.6957 0.6120 0.6008 0.6008 0.4753 0.1067 0.3612 0.3612
0.3169 0.3169 0.3119 0.2958 0.2598 0.2498 0.2526 0.2074 0.1923 0.1688
0.1664 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49488420
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406679.32162130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55032381
PAW double counting = 61654.09902430 -60032.67449869
entropy T*S EENTRO = -0.00002665
eigenvalues EBANDS = -2523.81916049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51929615 eV
energy without entropy = -417.51926950 energy(sigma->0) = -417.51928726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.5664762E-01 (-0.6180010E-03)
number of electron 674.0000011 magnetization -0.4426448
augmentation part 200.2337479 magnetization -0.1816309
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.032156 electrons x Angstroem
Tr[quadrupol] -14247.415611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.790422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58570E-01 rms(broyden)= 0.58569E-01
rms(prec ) = 0.61547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
24.3247 4.9680 2.3861 2.3861 1.7139 1.4659 1.4659 1.3337 1.3337 0.8698
0.8698 0.6951 0.6951 0.6510 0.6510 0.5402 0.5402 0.1067 0.3871 0.3711
0.3169 0.3169 0.3088 0.3088 0.2603 0.2603 0.2488 0.2074 0.1923 0.1966
0.1688 0.1663 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86193080
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406672.52755984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48711735
PAW double counting = 61655.50559050 -60034.06092466
entropy T*S EENTRO = 0.00009212
eigenvalues EBANDS = -2529.99396874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57594377 eV
energy without entropy = -417.57603589 energy(sigma->0) = -417.57597447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11621
total energy-change (2. order) :-0.5505827E-01 (-0.6411976E-03)
number of electron 674.0000011 magnetization -0.2803499
augmentation part 200.2303245 magnetization -0.0486762
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.049017 electrons x Angstroem
Tr[quadrupol] -14247.247271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -2.582970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41825E-01 rms(broyden)= 0.41824E-01
rms(prec ) = 0.43709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
24.3072 5.4386 2.5382 2.5382 1.5744 1.4926 1.4926 1.3503 1.3503 0.8921
0.8921 0.6954 0.6954 0.6964 0.6964 0.5349 0.4960 0.4960 0.1067 0.3792
0.3577 0.3169 0.3169 0.3088 0.2996 0.2591 0.2569 0.2487 0.2074 0.1923
0.1688 0.1663 0.1663 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06934296
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406668.46380543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44525844
PAW double counting = 61655.15204637 -60033.64697946
entropy T*S EENTRO = 0.00011009
eigenvalues EBANDS = -2533.33875371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63100204 eV
energy without entropy = -417.63111213 energy(sigma->0) = -417.63103873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11344
total energy-change (2. order) :-0.3784671E-01 (-0.3717815E-03)
number of electron 674.0000011 magnetization -0.2108737
augmentation part 200.2259789 magnetization -0.0395675
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.063012 electrons x Angstroem
Tr[quadrupol] -14247.183524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -3.132462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27693E-01 rms(broyden)= 0.27692E-01
rms(prec ) = 0.28488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5383
24.4172 6.1080 2.6136 2.6136 1.4677 1.4677 1.4902 1.4735 1.4735 0.8593
0.8593 0.8329 0.8329 0.6964 0.6964 0.5985 0.5516 0.5516 0.3987 0.1067
0.3689 0.3169 0.3169 0.3121 0.3121 0.2767 0.2598 0.2495 0.2495 0.2074
0.1923 0.1690 0.1676 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51980508
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406667.36743316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43171968
PAW double counting = 61652.46726741 -60030.88390369
entropy T*S EENTRO = 0.00004435
eigenvalues EBANDS = -2533.98812712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66884874 eV
energy without entropy = -417.66889309 energy(sigma->0) = -417.66886353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11614
total energy-change (2. order) :-0.6153569E-01 (-0.4106411E-03)
number of electron 674.0000011 magnetization -0.2256755
augmentation part 200.2253053 magnetization -0.1032047
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.077344 electrons x Angstroem
Tr[quadrupol] -14247.093608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction -3.614196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21224E-01 rms(broyden)= 0.21223E-01
rms(prec ) = 0.22085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
24.5561 7.5580 2.6965 2.6965 1.7353 1.7353 1.4987 1.4987 1.2705 0.9105
0.9105 0.6959 0.6959 0.7959 0.7959 0.6668 0.6668 0.5714 0.5714 0.1067
0.3906 0.3611 0.3169 0.3169 0.3105 0.3105 0.2692 0.2597 0.2487 0.2487
0.2074 0.1923 0.1689 0.1677 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.03801230
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406665.14260538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37718018
PAW double counting = 61653.31097738 -60031.72409639
entropy T*S EENTRO = -0.00014870
eigenvalues EBANDS = -2535.74148253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73038444 eV
energy without entropy = -417.73023574 energy(sigma->0) = -417.73033487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11464
total energy-change (2. order) :-0.6737630E-01 (-0.2559130E-03)
number of electron 674.0000011 magnetization -0.1481752
augmentation part 200.2267965 magnetization -0.0462724
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.087775 electrons x Angstroem
Tr[quadrupol] -14247.002213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction -3.839733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16727E-01 rms(broyden)= 0.16726E-01
rms(prec ) = 0.18555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6110
24.5630 9.2331 2.8391 2.8391 1.8612 1.5594 1.5594 1.4919 1.4919 0.9740
0.9740 0.9419 0.6958 0.6958 0.7951 0.7951 0.6276 0.5462 0.5462 0.1067
0.4061 0.3169 0.3169 0.3679 0.3546 0.3090 0.3090 0.2678 0.2596 0.2482
0.2482 0.2074 0.1923 0.1689 0.1676 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.81242456
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406662.34903623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30037412
PAW double counting = 61657.62214594 -60036.10033236
entropy T*S EENTRO = -0.00019404
eigenvalues EBANDS = -2538.23492141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79776074 eV
energy without entropy = -417.79756670 energy(sigma->0) = -417.79769606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11648
total energy-change (2. order) :-0.9848147E-01 (-0.2363226E-03)
number of electron 674.0000011 magnetization -0.0654945
augmentation part 200.2278742 magnetization -0.0042232
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.098253 electrons x Angstroem
Tr[quadrupol] -14246.957745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction -4.004913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10004E-01 rms(broyden)= 0.10004E-01
rms(prec ) = 0.10372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6393
24.4161 10.6849 2.9606 2.9606 2.1994 1.5800 1.5800 1.5444 1.5444 1.0184
1.0184 0.9480 0.8029 0.8029 0.6958 0.6958 0.6350 0.5731 0.5731 0.5320
0.1067 0.3928 0.3664 0.3169 0.3169 0.3248 0.3074 0.3074 0.2662 0.2595
0.2489 0.2470 0.2074 0.1923 0.1689 0.1676 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64718759
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406661.09051892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20524050
PAW double counting = 61659.74081515 -60038.24891235
entropy T*S EENTRO = -0.00024113
eigenvalues EBANDS = -2539.30159176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89624221 eV
energy without entropy = -417.89600108 energy(sigma->0) = -417.89616183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10861
total energy-change (2. order) :-0.2573812E-01 (-0.5196394E-04)
number of electron 674.0000011 magnetization -0.0429207
augmentation part 200.2287119 magnetization -0.0114536
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.105287 electrons x Angstroem
Tr[quadrupol] -14246.970174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction -3.977501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64680E-02 rms(broyden)= 0.64675E-02
rms(prec ) = 0.70185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6386
24.3689 11.4169 3.0316 3.0316 2.3506 1.5752 1.5752 1.5948 1.5948 1.0351
1.0351 0.9540 0.8231 0.8231 0.6958 0.6958 0.6541 0.5789 0.5611 0.5611
0.4445 0.1067 0.3855 0.3627 0.3169 0.3169 0.3144 0.3117 0.2995 0.2663
0.2596 0.2486 0.2472 0.2074 0.1923 0.1689 0.1676 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67455799
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406661.31566862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18315002
PAW double counting = 61660.61237705 -60039.13920717
entropy T*S EENTRO = -0.00030450
eigenvalues EBANDS = -2539.08866379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92198033 eV
energy without entropy = -417.92167583 energy(sigma->0) = -417.92187883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9942
total energy-change (2. order) :-0.4256157E-02 (-0.1794571E-04)
number of electron 674.0000011 magnetization -0.0174212
augmentation part 200.2300053 magnetization 0.0031461
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.110903 electrons x Angstroem
Tr[quadrupol] -14247.004034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction -3.527893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43316E-02 rms(broyden)= 0.43312E-02
rms(prec ) = 0.51079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6267
24.3011 11.7443 2.9662 2.9662 2.3799 1.7393 1.7393 1.5585 1.5585 1.0860
1.0268 1.0268 0.8250 0.8250 0.6959 0.6959 0.7279 0.6250 0.6250 0.5548
0.5548 0.1067 0.3916 0.3721 0.3169 0.3169 0.3443 0.3094 0.3094 0.2890
0.2656 0.2595 0.2488 0.2471 0.2074 0.1923 0.1689 0.1676 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12413070
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406661.49310405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17743182
PAW double counting = 61661.52254443 -60040.07384733
entropy T*S EENTRO = -0.00034688
eigenvalues EBANDS = -2539.33482387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92623648 eV
energy without entropy = -417.92588960 energy(sigma->0) = -417.92612086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8378
total energy-change (2. order) :-0.2818865E-03 (-0.5736252E-05)
number of electron 674.0000011 magnetization -0.0049415
augmentation part 200.2295235 magnetization 0.0076670
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.113486 electrons x Angstroem
Tr[quadrupol] -14247.033779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -3.271439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30086E-02 rms(broyden)= 0.30084E-02
rms(prec ) = 0.34690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6091
24.2969 11.8941 2.9735 2.9735 2.3161 1.7968 1.7968 1.5569 1.5569 1.2558
1.0494 1.0494 0.8374 0.8374 0.6959 0.6959 0.7842 0.6531 0.6531 0.5596
0.5596 0.1067 0.3955 0.3955 0.3591 0.3169 0.3169 0.3214 0.3081 0.3081
0.2682 0.2597 0.2630 0.2485 0.2470 0.2074 0.1923 0.1689 0.1676 0.1659
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38056778
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406662.07287727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18082253
PAW double counting = 61660.89195858 -60039.43805386
entropy T*S EENTRO = -0.00033776
eigenvalues EBANDS = -2539.02037705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92651837 eV
energy without entropy = -417.92618061 energy(sigma->0) = -417.92640578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7730
total energy-change (2. order) :-0.5349821E-03 (-0.2962255E-05)
number of electron 674.0000011 magnetization 0.0012829
augmentation part 200.2293364 magnetization 0.0089149
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.115712 electrons x Angstroem
Tr[quadrupol] -14247.060643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction -2.990379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19889E-02 rms(broyden)= 0.19888E-02
rms(prec ) = 0.23106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5986
24.2909 11.9690 3.0707 3.0707 2.0612 1.9414 1.9414 1.5464 1.5464 1.3492
1.0369 1.0369 0.8785 0.8785 0.6959 0.6959 0.7934 0.7934 0.7263 0.5587
0.5587 0.5537 0.1067 0.4016 0.3802 0.3578 0.3169 0.3169 0.3123 0.3123
0.3004 0.2074 0.2663 0.2597 0.2469 0.2489 0.2515 0.1923 0.1689 0.1676
0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.66161296
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406662.56970575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18214168
PAW double counting = 61660.48395521 -60039.03063605
entropy T*S EENTRO = -0.00035568
eigenvalues EBANDS = -2538.80584442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92705335 eV
energy without entropy = -417.92669768 energy(sigma->0) = -417.92693479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7266
total energy-change (2. order) :-0.5673247E-03 (-0.1752776E-05)
number of electron 674.0000011 magnetization 0.0093173
augmentation part 200.2295605 magnetization 0.0138920
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.117552 electrons x Angstroem
Tr[quadrupol] -14247.102251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -2.336466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21065E-02 rms(broyden)= 0.21064E-02
rms(prec ) = 0.26350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5871
24.2784 12.0134 3.0771 3.0771 2.3283 2.3283 1.5481 1.5481 1.5404 1.5404
1.0791 1.0172 1.0172 0.9042 0.8295 0.8295 0.6959 0.6959 0.6587 0.6070
0.5618 0.5618 0.1067 0.4145 0.3872 0.3682 0.3169 0.3169 0.3375 0.3092
0.3092 0.3012 0.2074 0.2662 0.2595 0.2505 0.2476 0.2476 0.1923 0.1689
0.1676 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31551287
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406662.91373978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18173467
PAW double counting = 61660.47220547 -60039.02487739
entropy T*S EENTRO = -0.00036408
eigenvalues EBANDS = -2539.10987114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92762068 eV
energy without entropy = -417.92725660 energy(sigma->0) = -417.92749932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7036
total energy-change (2. order) :-0.3608749E-03 (-0.1310974E-05)
number of electron 674.0000011 magnetization 0.0119870
augmentation part 200.2295381 magnetization 0.0132576
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.122015 electrons x Angstroem
Tr[quadrupol] -14246.866375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction -7.157767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35405E-02 rms(broyden)= 0.35404E-02
rms(prec ) = 0.50351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
24.2740 12.0558 3.0472 3.0472 2.5932 2.5932 1.5521 1.5521 1.5992 1.5992
1.2404 1.0543 1.0543 0.8364 0.8364 0.6959 0.6959 0.8115 0.6550 0.6550
0.5702 0.5702 0.5443 0.1067 0.3927 0.3927 0.3169 0.3169 0.3541 0.3286
0.3102 0.3102 0.2882 0.2074 0.2660 0.2595 0.2488 0.2473 0.2446 0.1923
0.1689 0.1676 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.49418084
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406663.37368933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18256441
PAW double counting = 61660.18409421 -60038.73813277
entropy T*S EENTRO = -0.00037331
eigenvalues EBANDS = -2533.82840430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92798155 eV
energy without entropy = -417.92760824 energy(sigma->0) = -417.92785712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6589
total energy-change (2. order) :-0.2202287E-03 (-0.5840433E-06)
number of electron 674.0000011 magnetization 0.0098177
augmentation part 200.2293607 magnetization 0.0098542
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.125274 electrons x Angstroem
Tr[quadrupol] -14246.757471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction -9.591580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27522E-02 rms(broyden)= 0.27521E-02
rms(prec ) = 0.40770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6163
24.1868 12.0652 3.7869 2.4350 2.1390 2.1390 1.5376 1.5376 1.3424 1.2819
1.2819 0.8240 0.8240 0.7061 0.7061 0.6111 0.6111 0.5550 0.5550 0.0861
0.4493 0.4021 0.3683 0.3683 0.1689 0.1659 0.1659 0.1675 0.1923 0.2075
0.3204 0.3109 0.3048 0.2934 0.2830 0.2658 0.2592 0.2510 0.2475 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.06034426
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406663.69242827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18391376
PAW double counting = 61659.75003584 -60038.29981486
entropy T*S EENTRO = -0.00035955
eigenvalues EBANDS = -2531.08167167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92820178 eV
energy without entropy = -417.92784224 energy(sigma->0) = -417.92808193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6325
total energy-change (2. order) :-0.2257355E-03 (-0.5149005E-06)
number of electron 674.0000011 magnetization 0.0087970
augmentation part 200.2295217 magnetization 0.0088398
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.125933 electrons x Angstroem
Tr[quadrupol] -14246.722966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction -10.393548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16487E-02 rms(broyden)= 0.16485E-02
rms(prec ) = 0.22397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5992
24.1839 12.0618 3.8986 2.5301 2.2131 2.2131 1.5311 1.5311 1.3653 1.3653
1.2096 0.8630 0.8630 0.7094 0.7094 0.6146 0.6146 0.6030 0.5320 0.5320
0.0621 0.4048 0.4048 0.3583 0.3583 0.1659 0.1659 0.1689 0.1676 0.1923
0.2075 0.3203 0.3068 0.2967 0.2967 0.2813 0.2658 0.2591 0.2455 0.2485
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.25837081
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406663.80409451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18334287
PAW double counting = 61659.92347456 -60038.47689808
entropy T*S EENTRO = -0.00036635
eigenvalues EBANDS = -2530.16403550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92842752 eV
energy without entropy = -417.92806116 energy(sigma->0) = -417.92830540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6275
total energy-change (2. order) :-0.2454417E-03 (-0.4032630E-06)
number of electron 674.0000011 magnetization 0.0076868
augmentation part 200.2294750 magnetization 0.0077120
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.126180 electrons x Angstroem
Tr[quadrupol] -14246.710013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -10.790361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89312E-03 rms(broyden)= 0.89269E-03
rms(prec ) = 0.11050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
24.1920 12.0457 3.9805 2.5825 2.2240 2.2240 1.5222 1.5222 1.4329 1.4329
1.0427 0.8709 0.8709 0.7385 0.7385 0.6854 0.6854 0.6228 0.5593 0.5593
0.0606 0.4722 0.4041 0.3842 0.3637 0.3364 0.1659 0.1659 0.1689 0.1675
0.1922 0.2075 0.3198 0.3092 0.3019 0.2874 0.2658 0.2590 0.2540 0.2490
0.2490 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.86155614
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406664.06016818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18386077
PAW double counting = 61659.78824007 -60038.34092587
entropy T*S EENTRO = -0.00035984
eigenvalues EBANDS = -2529.51265474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92867296 eV
energy without entropy = -417.92831311 energy(sigma->0) = -417.92855301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5096
total energy-change (2. order) :-0.2198400E-03 (-0.2038975E-06)
number of electron 674.0000011 magnetization 0.0041725
augmentation part 200.2293331 magnetization 0.0044658
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.126387 electrons x Angstroem
Tr[quadrupol] -14246.712740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -10.808101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94831E-03 rms(broyden)= 0.94809E-03
rms(prec ) = 0.13498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5760
24.2018 12.0166 4.0846 2.6413 2.1642 2.1642 1.7927 1.5247 1.5247 1.1780
1.1780 1.0689 1.0689 0.7523 0.7523 0.7665 0.7665 0.5791 0.5791 0.6004
0.5812 0.0577 0.4425 0.4032 0.3766 0.3652 0.1659 0.1659 0.1689 0.1675
0.1922 0.2075 0.3261 0.3191 0.3068 0.2941 0.2941 0.2658 0.2611 0.2592
0.2468 0.2468 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.84381530
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406664.27803097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18446534
PAW double counting = 61659.64518674 -60038.19677138
entropy T*S EENTRO = -0.00036099
eigenvalues EBANDS = -2529.27897554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92889280 eV
energy without entropy = -417.92853181 energy(sigma->0) = -417.92877247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) :-0.2597117E-03 (-0.1108009E-06)
number of electron 674.0000011 magnetization -0.0002274
augmentation part 200.2292612 magnetization 0.0008352
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.126550 electrons x Angstroem
Tr[quadrupol] -14246.729516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -10.444437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42474E-03 rms(broyden)= 0.42423E-03
rms(prec ) = 0.45250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
24.2203 11.9932 4.3861 3.0968 2.2042 2.0909 2.0909 1.5164 1.5164 1.2700
1.2700 1.0598 1.0598 0.7998 0.7998 0.7386 0.7386 0.6264 0.6264 0.5739
0.5739 0.0447 0.5321 0.4060 0.4060 0.3742 0.3643 0.1922 0.1659 0.1659
0.1689 0.1675 0.2075 0.3246 0.3184 0.3062 0.2948 0.2948 0.2458 0.2472
0.2483 0.2660 0.2619 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.20747808
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406664.38889322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18464721
PAW double counting = 61659.55995237 -60038.11148626
entropy T*S EENTRO = -0.00036275
eigenvalues EBANDS = -2529.53226664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92915251 eV
energy without entropy = -417.92878976 energy(sigma->0) = -417.92903159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5301
total energy-change (2. order) :-0.4193718E-03 (-0.2082846E-06)
number of electron 674.0000011 magnetization -0.0008225
augmentation part 200.2292077 magnetization 0.0008427
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.126356 electrons x Angstroem
Tr[quadrupol] -14246.765939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -9.674454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59905E-03 rms(broyden)= 0.59871E-03
rms(prec ) = 0.78210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
20.7765 11.7127 4.4877 2.8643 2.2983 2.0082 1.6437 1.6437 1.5060 1.2597
0.9543 0.8474 0.7779 0.7779 0.0412 0.6307 0.6307 0.5634 0.5634 0.5320
0.4517 0.3926 0.3755 0.3620 0.1923 0.1659 0.1659 0.1673 0.1689 0.3339
0.3056 0.3056 0.3126 0.2990 0.2341 0.2533 0.2475 0.2471 0.2658 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.97746184
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406664.53932001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18467388
PAW double counting = 61659.53096925 -60038.08322398
entropy T*S EENTRO = -0.00035990
eigenvalues EBANDS = -2530.15155165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92957188 eV
energy without entropy = -417.92921198 energy(sigma->0) = -417.92945191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3508
total energy-change (2. order) :-0.2614288E-03 (-0.7000736E-07)
number of electron 674.0000011 magnetization -0.0003205
augmentation part 200.2292301 magnetization 0.0011424
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.126196 electrons x Angstroem
Tr[quadrupol] -14246.801223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -8.909157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54993E-03 rms(broyden)= 0.54957E-03
rms(prec ) = 0.72543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
20.7785 11.7604 4.5656 3.1532 2.2750 2.1641 1.6695 1.6695 1.4087 1.4087
1.0015 0.8785 0.8785 0.7697 0.6338 0.6338 0.6109 0.5496 0.5496 0.0414
0.4618 0.4164 0.3927 0.3731 0.3579 0.1923 0.1659 0.1659 0.1673 0.1689
0.3294 0.3076 0.3076 0.3003 0.2826 0.2331 0.2665 0.2641 0.2531 0.2472
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.74276071
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406664.59571561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18452183
PAW double counting = 61659.59980008 -60038.15311552
entropy T*S EENTRO = -0.00036310
eigenvalues EBANDS = -2530.85950039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92983331 eV
energy without entropy = -417.92947021 energy(sigma->0) = -417.92971228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.1996397E-03 (-0.6931067E-07)
number of electron 674.0000011 magnetization 0.0002882
augmentation part 200.2291928 magnetization 0.0013522
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.126150 electrons x Angstroem
Tr[quadrupol] -14246.837165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -8.153124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38757E-03 rms(broyden)= 0.38705E-03
rms(prec ) = 0.49062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
20.7759 11.7708 4.8618 3.4256 2.2805 2.2805 1.6920 1.6920 1.4267 1.4267
0.9768 0.9768 0.9001 0.7344 0.6852 0.6852 0.6216 0.5861 0.5861 0.0419
0.4807 0.4654 0.3943 0.3943 0.3721 0.1923 0.1659 0.1659 0.1673 0.1689
0.3348 0.2306 0.3211 0.3066 0.3066 0.2993 0.2670 0.2670 0.2660 0.2523
0.2472 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.49879384
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406664.66562347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18458468
PAW double counting = 61659.61056790 -60038.16419428
entropy T*S EENTRO = -0.00036123
eigenvalues EBANDS = -2531.54557908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93003295 eV
energy without entropy = -417.92967172 energy(sigma->0) = -417.92991254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3841
total energy-change (2. order) :-0.1825483E-03 (-0.7124720E-07)
number of electron 674.0000011 magnetization 0.0012065
augmentation part 200.2291661 magnetization 0.0018892
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.126073 electrons x Angstroem
Tr[quadrupol] -14246.872953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -7.395824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28519E-03 rms(broyden)= 0.28450E-03
rms(prec ) = 0.34676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
20.7754 11.7656 5.6336 3.5108 2.3366 2.3366 1.6433 1.6433 1.6127 1.6127
1.2013 1.0136 0.8650 0.8650 0.7764 0.6359 0.6359 0.0419 0.6113 0.5504
0.5504 0.4740 0.4526 0.3943 0.1925 0.1659 0.1659 0.1673 0.1689 0.3720
0.3515 0.2250 0.3348 0.3218 0.3073 0.3073 0.2994 0.2673 0.2660 0.2565
0.2505 0.2461 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.25609468
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406664.72676302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18462213
PAW double counting = 61659.62650688 -60038.18034983
entropy T*S EENTRO = -0.00036326
eigenvalues EBANDS = -2532.24174178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93021550 eV
energy without entropy = -417.92985224 energy(sigma->0) = -417.93009441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3869
total energy-change (2. order) :-0.1462559E-03 (-0.7171829E-07)
number of electron 674.0000011 magnetization -0.0004586
augmentation part 200.2291367 magnetization -0.0002397
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.126010 electrons x Angstroem
Tr[quadrupol] -14246.908836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -6.640189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16582E-03 rms(broyden)= 0.16461E-03
rms(prec ) = 0.17939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5693
20.8067 11.7255 6.6134 3.7438 2.4294 2.3216 1.9112 1.6599 1.6599 1.3987
1.3987 0.9545 0.9545 0.8277 0.7153 0.7153 0.6783 0.0447 0.6182 0.6071
0.5463 0.5325 0.4536 0.4536 0.3942 0.3721 0.1923 0.1659 0.1659 0.1673
0.1689 0.2252 0.3396 0.3339 0.3152 0.3015 0.3015 0.3004 0.2660 0.2675
0.2587 0.2508 0.2468 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.01172978
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406664.77839153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18468276
PAW double counting = 61659.62705989 -60038.18098119
entropy T*S EENTRO = -0.00036461
eigenvalues EBANDS = -2532.94587554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93036176 eV
energy without entropy = -417.92999715 energy(sigma->0) = -417.93024022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.9510724E-04 (-0.4810462E-07)
number of electron 674.0000011 magnetization -0.0016938
augmentation part 200.2291423 magnetization -0.0011807
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.125872 electrons x Angstroem
Tr[quadrupol] -14246.926168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction -6.257404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18187E-03 rms(broyden)= 0.18078E-03
rms(prec ) = 0.22152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
12.0834 6.9957 6.9957 3.4235 2.3252 2.3252 1.8234 1.4469 1.4469 1.0139
0.8633 0.8633 0.8641 0.8641 0.7866 0.0436 0.6131 0.6131 0.5624 0.5328
0.5328 0.4254 0.4150 0.1658 0.1658 0.1673 0.1689 0.3773 0.3552 0.3338
0.3233 0.3094 0.3094 0.2957 0.2509 0.2421 0.2432 0.2453 0.2673 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.39451590
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406664.77553758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18456019
PAW double counting = 61659.60358392 -60038.15734932
entropy T*S EENTRO = -0.00036450
eigenvalues EBANDS = -2533.33164416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93045686 eV
energy without entropy = -417.93009236 energy(sigma->0) = -417.93033536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3151
total energy-change (2. order) :-0.5419680E-04 (-0.3685644E-07)
number of electron 674.0000011 magnetization -0.0016130
augmentation part 200.2291543 magnetization -0.0008851
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.125786 electrons x Angstroem
Tr[quadrupol] -14246.943774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000463 eV
added-field ion interaction -5.877827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15101E-03 rms(broyden)= 0.14969E-03
rms(prec ) = 0.17569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
12.1202 7.4262 7.4262 3.6118 2.4372 2.3270 1.8223 1.3675 1.3675 1.0743
1.0743 0.9731 0.9731 0.8104 0.8104 0.6745 0.0470 0.6353 0.5639 0.5639
0.5279 0.5279 0.4158 0.1689 0.1673 0.1658 0.1658 0.3774 0.3635 0.3367
0.3236 0.3113 0.3113 0.2423 0.2423 0.2504 0.2450 0.2671 0.2647 0.2963
0.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.77409287
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406664.76053943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18442975
PAW double counting = 61659.58452345 -60038.13809919
entropy T*S EENTRO = -0.00036427
eigenvalues EBANDS = -2533.72633294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93051106 eV
energy without entropy = -417.93014679 energy(sigma->0) = -417.93038964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3151
total energy-change (2. order) :-0.3060872E-04 (-0.3657389E-07)
number of electron 674.0000011 magnetization -0.0009212
augmentation part 200.2291521 magnetization -0.0003264
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.125760 electrons x Angstroem
Tr[quadrupol] -14246.980643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000463 eV
added-field ion interaction -5.126150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94732E-04 rms(broyden)= 0.92612E-04
rms(prec ) = 0.10732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
12.1966 7.7492 7.7492 3.5874 2.5377 2.2901 1.8446 1.6214 1.3367 1.3367
1.0598 0.9223 0.9223 0.8512 0.7407 0.7407 0.0517 0.6073 0.6073 0.5479
0.5479 0.5624 0.4132 0.4093 0.1658 0.1658 0.1689 0.1674 0.3732 0.3617
0.3360 0.3236 0.3084 0.3084 0.2961 0.2409 0.2422 0.2449 0.2504 0.2700
0.2652 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.52577070
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406664.75052122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18437591
PAW double counting = 61659.58493726 -60038.13839915
entropy T*S EENTRO = -0.00036488
eigenvalues EBANDS = -2534.48811898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93054167 eV
energy without entropy = -417.93017679 energy(sigma->0) = -417.93042004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2573
total energy-change (2. order) :-0.9333293E-05 (-0.1226733E-07)
number of electron 674.0000011 magnetization -0.0009212
augmentation part 200.2291521 magnetization -0.0003264
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.125770 electrons x Angstroem
Tr[quadrupol] -14247.018426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000463 eV
added-field ion interaction -4.376066 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.27585461
Ewald energy TEWEN = 356754.20114538
-Hartree energ DENC = -406664.75470780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18439258
PAW double counting = 61659.58476893 -60038.13816948
entropy T*S EENTRO = -0.00036441
eigenvalues EBANDS = -2535.23410412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.93055100 eV
energy without entropy = -417.93018659 energy(sigma->0) = -417.93042953
--------------------------------------------------------------------------------------------------------
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 -73.8362 2 -73.8379 3 -73.8416 4 -73.8454 5 -73.8239
6 -73.8167 7 -73.8257 8 -73.8267 9 -73.8520 10 -73.8323
11 -73.8495 12 -73.8224 13 -73.8419 14 -73.8471 15 -73.8502
16 -73.8353 17 -74.3630 18 -74.3657 19 -74.3479 20 -74.3367
21 -74.3659 22 -74.3597 23 -74.3459 24 -74.3628 25 -74.3326
26 -74.3564 27 -74.3539 28 -74.3600 29 -74.3699 30 -74.3683
31 -74.3630 32 -74.3306 33 -74.3565 34 -74.3477 35 -74.3599
36 -74.3624 37 -74.3592 38 -74.3520 39 -74.3538 40 -74.3619
41 -74.3354 42 -74.3463 43 -74.3443 44 -74.3325 45 -74.3283
46 -74.3514 47 -74.3787 48 -74.3511 49 -73.8365 50 -73.8545
51 -73.8515 52 -73.8683 53 -74.2225 54 -73.8186 55 -73.8429
56 -73.8618 57 -73.8669 58 -73.8445 59 -73.8518 60 -73.8397
61 -73.8661 62 -73.8317 63 -73.8179 64 -73.8640 65 -40.1635
66 -40.0020 67 -39.5721 68 -40.7249 69 -76.9349 70 -77.1888
71 -76.9803 72 -76.0036 73 -95.1202
E-fermi : -0.1897 XC(G=0): -5.1087 alpha+bet : -5.3903
Fermi energy: -0.1897402522
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6237 1.00000
2 -21.5895 1.00000
3 -21.1443 1.00000
4 -20.6795 1.00000
5 -12.6933 1.00000
6 -9.8228 1.00000
7 -9.7810 1.00000
8 -9.4804 1.00000
9 -8.4394 1.00000
10 -7.9681 1.00000
11 -7.9452 1.00000
12 -7.9444 1.00000
13 -7.9409 1.00000
14 -7.9382 1.00000
15 -7.9355 1.00000
16 -7.7573 1.00000
17 -7.3111 1.00000
18 -7.2609 1.00000
19 -7.1933 1.00000
20 -7.0251 1.00000
21 -7.0124 1.00000
22 -7.0085 1.00000
23 -6.9540 1.00000
24 -6.8713 1.00000
25 -6.8692 1.00000
26 -6.8675 1.00000
27 -6.8578 1.00000
28 -6.8554 1.00000
29 -6.8525 1.00000
30 -6.8491 1.00000
31 -6.8436 1.00000
32 -6.6260 1.00000
33 -6.4072 1.00000
34 -6.4039 1.00000
35 -6.3891 1.00000
36 -6.1176 1.00000
37 -6.1152 1.00000
38 -6.1090 1.00000
39 -6.1057 1.00000
40 -6.1041 1.00000
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42 -6.1008 1.00000
43 -6.0996 1.00000
44 -6.0961 1.00000
45 -6.0939 1.00000
46 -6.0911 1.00000
47 -6.0894 1.00000
48 -6.0864 1.00000
49 -6.0835 1.00000
50 -6.0779 1.00000
51 -6.0111 1.00000
52 -6.0074 1.00000
53 -6.0028 1.00000
54 -5.9440 1.00000
55 -5.9401 1.00000
56 -5.9326 1.00000
57 -5.9322 1.00000
58 -5.9286 1.00000
59 -5.9204 1.00000
60 -5.7652 1.00000
61 -5.7593 1.00000
62 -5.7547 1.00000
63 -5.7469 1.00000
64 -5.7377 1.00000
65 -5.7267 1.00000
66 -5.6244 1.00000
67 -5.6229 1.00000
68 -5.6179 1.00000
69 -5.6159 1.00000
70 -5.6101 1.00000
71 -5.6081 1.00000
72 -5.5291 1.00000
73 -5.2880 1.00000
74 -5.2715 1.00000
75 -5.2699 1.00000
76 -5.2684 1.00000
77 -5.2649 1.00000
78 -5.2581 1.00000
79 -5.2198 1.00000
80 -5.1821 1.00000
81 -5.1733 1.00000
82 -5.1477 1.00000
83 -5.1151 1.00000
84 -5.1126 1.00000
85 -5.1078 1.00000
86 -5.1038 1.00000
87 -5.0992 1.00000
88 -5.0839 1.00000
89 -5.0713 1.00000
90 -5.0677 1.00000
91 -5.0660 1.00000
92 -5.0646 1.00000
93 -5.0588 1.00000
94 -5.0541 1.00000
95 -4.7582 1.00000
96 -4.6728 1.00000
97 -4.6614 1.00000
98 -4.6605 1.00000
99 -4.6507 1.00000
100 -4.6451 1.00000
101 -4.6257 1.00000
102 -4.6079 1.00000
103 -4.6075 1.00000
104 -4.6050 1.00000
105 -4.6013 1.00000
106 -4.5978 1.00000
107 -4.5955 1.00000
108 -4.5935 1.00000
109 -4.5897 1.00000
110 -4.5889 1.00000
111 -4.5844 1.00000
112 -4.5763 1.00000
113 -4.5223 1.00000
114 -4.4660 1.00000
115 -4.4634 1.00000
116 -4.4621 1.00000
117 -4.4590 1.00000
118 -4.4548 1.00000
119 -4.3682 1.00000
120 -4.1914 1.00000
121 -4.1875 1.00000
122 -4.1835 1.00000
123 -4.1754 1.00000
124 -4.1722 1.00000
125 -4.1679 1.00000
126 -4.1655 1.00000
127 -4.1623 1.00000
128 -4.1508 1.00000
129 -4.1017 1.00000
130 -4.0947 1.00000
131 -4.0790 1.00000
132 -4.0482 1.00000
133 -4.0279 1.00000
134 -4.0186 1.00000
135 -4.0159 1.00000
136 -4.0098 1.00000
137 -4.0093 1.00000
138 -3.9968 1.00000
139 -3.9199 1.00000
140 -3.8861 1.00000
141 -3.8793 1.00000
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145 -3.8516 1.00000
146 -3.8484 1.00000
147 -3.8456 1.00000
148 -3.8410 1.00000
149 -3.7541 1.00000
150 -3.7355 1.00000
151 -3.7342 1.00000
152 -3.6485 1.00000
153 -3.6457 1.00000
154 -3.6424 1.00000
155 -3.6401 1.00000
156 -3.6304 1.00000
157 -3.6107 1.00000
158 -3.5426 1.00000
159 -3.5312 1.00000
160 -3.5283 1.00000
161 -3.4045 1.00000
162 -3.3952 1.00000
163 -3.3897 1.00000
164 -3.3864 1.00000
165 -3.3806 1.00000
166 -3.3776 1.00000
167 -3.3095 1.00000
168 -3.2909 1.00000
169 -3.2896 1.00000
170 -3.2876 1.00000
171 -3.2762 1.00000
172 -3.2735 1.00000
173 -3.2669 1.00000
174 -3.2637 1.00000
175 -3.2204 1.00000
176 -3.2169 1.00000
177 -3.2146 1.00000
178 -3.2023 1.00000
179 -3.1947 1.00000
180 -3.1940 1.00000
181 -3.1914 1.00000
182 -3.1896 1.00000
183 -3.1875 1.00000
184 -3.1861 1.00000
185 -3.1820 1.00000
186 -3.1795 1.00000
187 -3.1776 1.00000
188 -3.1753 1.00000
189 -3.1700 1.00000
190 -3.1640 1.00000
191 -3.1606 1.00000
192 -3.1543 1.00000
193 -3.1502 1.00000
194 -3.1466 1.00000
195 -3.0710 1.00000
196 -3.0628 1.00000
197 -3.0542 1.00000
198 -3.0478 1.00000
199 -3.0452 1.00000
200 -3.0374 1.00000
201 -3.0157 1.00000
202 -3.0041 1.00000
203 -2.9948 1.00000
204 -2.9914 1.00000
205 -2.9829 1.00000
206 -2.9594 1.00000
207 -2.9340 1.00000
208 -2.8987 1.00000
209 -2.8930 1.00000
210 -2.8894 1.00000
211 -2.8771 1.00000
212 -2.8715 1.00000
213 -2.8614 1.00000
214 -2.8541 1.00000
215 -2.8221 1.00000
216 -2.7963 1.00000
217 -2.6202 1.00000
218 -2.4870 1.00000
219 -2.4784 1.00000
220 -2.4748 1.00000
221 -2.4734 1.00000
222 -2.4654 1.00000
223 -2.4640 1.00000
224 -2.4463 1.00000
225 -2.4219 1.00000
226 -2.4199 1.00000
227 -2.4152 1.00000
228 -2.4135 1.00000
229 -2.4070 1.00000
230 -2.3966 1.00000
231 -2.3587 1.00000
232 -2.3544 1.00000
233 -2.3470 1.00000
234 -2.2971 1.00000
235 -2.2871 1.00000
236 -2.2574 1.00000
237 -2.2174 1.00000
238 -2.2164 1.00000
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spin component 2
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0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
------------------------ 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) -37.82025
E6 (eV) : -20.0077
E8 (eV) : -17.8125
% 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 392196.73035392008.45385************ -249.98398 -167.76632 126.85347
Hartree402511.52699402330.91166************ -207.38431 -139.79342 91.98801
E(xc) -2991.56403 -2991.44858 -3009.78362 -0.14794 -0.18159 0.10874
Local ************************813473.73865 454.87765 310.88957 -213.17332
n-local 304.73575 300.95814 243.32268 0.55084 1.74828 2.19802
augment 3337.80451 3338.88861 3448.66089 -0.23046 -1.12103 -0.80586
Kinetic 9878.28769 9863.98219 10143.70002 2.34526 -2.65707 -6.28447
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79290 -39.73916 -26.91500 0.02758 0.01924 -0.01112
-------------------------------------------------------------------------------------
Total -67.46351 -67.27628 -2.65138 0.05464 1.13766 0.87348
in kB -34.94995 -34.85295 -1.37357 0.02831 0.58937 0.45251
external pressure = -23.73 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
-----------------------------------------------------------------------------------------------
0.134E-01 -.727E+00 0.288E+04 -.273E-01 0.713E+00 -.288E+04 0.139E-01 0.165E-01 -.107E+01 -.155E-03 0.339E-03 -.417E-05
0.558E+00 0.973E+00 0.288E+04 -.568E+00 -.951E+00 -.288E+04 0.107E-01 -.200E-01 -.996E+00 -.920E-04 0.219E-03 0.255E-03
0.211E+01 -.607E+00 0.287E+04 -.207E+01 0.596E+00 -.287E+04 -.452E-01 0.159E-01 -.104E+01 0.330E-03 0.508E-03 0.830E-05
0.161E+01 0.172E+01 0.287E+04 -.160E+01 -.168E+01 -.287E+04 -.136E-02 -.389E-01 -.105E+01 0.358E-03 0.438E-03 0.144E-03
-.469E+00 -.902E+00 0.288E+04 0.441E+00 0.879E+00 -.288E+04 0.267E-01 0.266E-01 -.107E+01 -.785E-04 -.282E-03 -.909E-04
0.108E+01 0.349E+01 0.288E+04 -.106E+01 -.337E+01 -.288E+04 -.243E-01 -.119E+00 -.106E+01 0.249E-03 -.259E-03 0.525E-04
0.196E+01 -.367E+00 0.288E+04 -.188E+01 0.352E+00 -.288E+04 -.802E-01 0.179E-01 -.106E+01 0.188E-03 -.331E-04 -.570E-04
0.327E+00 0.118E+01 0.288E+04 -.343E+00 -.115E+01 -.288E+04 0.169E-01 -.251E-01 -.106E+01 0.103E-04 -.456E-03 0.184E-03
-.532E+00 0.788E+00 0.287E+04 0.565E+00 -.764E+00 -.287E+04 -.337E-01 -.224E-01 -.106E+01 0.546E-06 0.424E-03 -.184E-03
-.202E+01 -.168E+01 0.288E+04 0.199E+01 0.165E+01 -.288E+04 0.386E-01 0.306E-01 -.106E+01 -.348E-03 0.228E-03 -.393E-03
-.159E+01 0.748E-01 0.288E+04 0.157E+01 -.779E-01 -.288E+04 0.169E-01 0.511E-02 -.101E+01 -.264E-03 0.203E-03 -.754E-04
-.962E-01 -.129E+01 0.288E+04 0.109E+00 0.130E+01 -.288E+04 -.106E-01 -.852E-02 -.951E+00 0.175E-03 0.372E-03 -.381E-03
-.151E+00 0.119E+01 0.288E+04 0.181E+00 -.117E+01 -.288E+04 -.278E-01 -.225E-01 -.108E+01 -.232E-04 -.361E-03 -.107E-03
0.203E+00 -.948E+00 0.288E+04 -.175E+00 0.974E+00 -.288E+04 -.254E-01 -.220E-01 -.107E+01 0.107E-03 -.282E-03 -.290E-03
-.119E+01 -.317E-01 0.288E+04 0.117E+01 0.365E-01 -.288E+04 0.262E-01 -.300E-02 -.101E+01 -.235E-03 -.504E-03 -.323E-04
-.143E+01 -.177E+01 0.288E+04 0.139E+01 0.176E+01 -.288E+04 0.409E-01 0.113E-01 -.106E+01 -.213E-03 -.537E-03 -.320E-03
-.928E-01 -.104E+01 0.107E+04 0.102E+00 0.105E+01 -.107E+04 -.947E-02 -.177E-01 -.362E+00 -.678E-03 0.306E-03 -.256E-03
-.194E+01 -.650E-01 0.108E+04 0.194E+01 0.755E-01 -.107E+04 -.142E-02 -.162E-01 -.415E+00 -.128E-03 -.242E-04 0.105E-03
-.212E+01 -.166E+01 0.107E+04 0.209E+01 0.172E+01 -.107E+04 0.361E-01 -.530E-01 -.359E+00 -.532E-04 0.508E-03 -.696E-04
0.260E+01 0.281E+00 0.108E+04 -.256E+01 -.245E+00 -.108E+04 -.388E-01 -.401E-01 -.331E+00 -.573E-03 -.509E-03 -.201E-03
-.528E-01 0.110E+01 0.107E+04 0.347E-01 -.110E+01 -.107E+04 0.188E-01 0.337E-02 -.367E+00 -.521E-03 -.131E-03 -.246E-03
0.258E+01 0.273E+01 0.108E+04 -.256E+01 -.272E+01 -.108E+04 -.197E-01 -.470E-02 -.370E+00 -.423E-03 -.932E-03 -.219E-03
0.824E+00 -.112E+01 0.107E+04 -.813E+00 0.114E+01 -.107E+04 -.854E-02 -.169E-01 -.323E+00 0.130E-03 0.443E-04 -.112E-03
0.490E+00 0.173E+01 0.108E+04 -.460E+00 -.176E+01 -.108E+04 -.328E-01 0.268E-01 -.363E+00 0.646E-04 -.520E-03 0.437E-04
-.241E+01 0.541E-01 0.107E+04 0.235E+01 0.288E-01 -.107E+04 0.472E-01 -.871E-01 -.436E+00 0.561E-03 0.224E-03 -.994E-04
-.444E+00 -.520E+01 0.106E+04 0.439E+00 0.522E+01 -.106E+04 0.276E-02 -.196E-01 -.405E+00 0.774E-03 0.824E-03 -.240E-03
0.187E+01 0.765E+00 0.107E+04 -.187E+01 -.757E+00 -.107E+04 -.263E-02 -.169E-01 -.350E+00 0.147E-03 -.299E-03 -.364E-03
0.252E+01 -.417E+01 0.107E+04 -.248E+01 0.418E+01 -.106E+04 -.423E-01 -.187E-01 -.367E+00 -.384E-04 0.632E-03 -.425E-03
-.229E+01 0.312E+01 0.108E+04 0.230E+01 -.311E+01 -.108E+04 -.142E-01 -.157E-01 -.400E+00 0.373E-03 -.182E-03 -.759E-05
-.715E+00 0.117E+01 0.107E+04 0.707E+00 -.119E+01 -.107E+04 0.576E-02 0.163E-01 -.404E+00 -.131E-03 0.229E-03 -.372E-03
-.550E+00 0.400E+01 0.108E+04 0.507E+00 -.399E+01 -.108E+04 0.405E-01 -.121E-01 -.386E+00 -.112E-04 -.584E-03 -.295E-03
0.744E-01 -.900E+00 0.106E+04 -.449E-01 0.777E+00 -.106E+04 -.323E-01 0.116E+00 -.451E+00 0.522E-03 0.427E-03 -.236E-03
0.137E+02 0.176E+02 -.738E+03 -.136E+02 -.175E+02 0.738E+03 -.661E-01 -.411E-01 0.359E+00 -.187E-03 -.703E-03 -.657E-04
0.186E+02 -.211E+01 -.743E+03 -.185E+02 0.216E+01 0.743E+03 -.101E+00 -.555E-01 0.256E+00 -.356E-03 -.195E-03 0.113E-03
0.709E+01 0.899E+01 -.750E+03 -.718E+01 -.897E+01 0.749E+03 0.847E-01 -.311E-01 0.530E+00 -.540E-03 -.674E-03 -.143E-03
-.134E+01 -.303E+01 -.753E+03 0.131E+01 0.296E+01 0.753E+03 0.237E-01 0.610E-01 0.495E+00 -.657E-03 -.290E-03 -.193E-04
0.513E+01 0.150E+02 -.761E+03 -.509E+01 -.150E+02 0.761E+03 -.451E-01 -.318E-01 0.423E+00 -.248E-03 -.181E-03 -.306E-03
-.557E+01 -.771E+01 -.766E+03 0.554E+01 0.768E+01 0.766E+03 0.253E-01 0.301E-01 0.443E+00 -.521E-03 0.116E-03 -.372E-03
0.285E+01 0.379E+01 -.767E+03 -.288E+01 -.380E+01 0.767E+03 0.222E-01 0.538E-02 0.450E+00 -.383E-03 -.368E-03 -.497E-03
0.742E+01 -.422E+01 -.763E+03 -.739E+01 0.426E+01 0.763E+03 -.328E-01 -.464E-01 0.379E+00 -.417E-03 0.378E-03 -.132E-03
-.174E+02 -.859E+01 -.742E+03 0.173E+02 0.852E+01 0.742E+03 0.428E-01 0.588E-01 0.445E+00 0.336E-03 0.136E-03 -.226E-03
-.690E+01 0.159E+02 -.733E+03 0.699E+01 -.159E+02 0.733E+03 -.946E-01 -.869E-01 0.514E+00 0.548E-03 -.132E-03 -.704E-04
-.661E+00 -.680E+01 -.740E+03 0.486E+00 0.694E+01 0.740E+03 0.162E+00 -.146E+00 0.576E-01 0.672E-03 0.236E-03 -.896E-04
-.138E+02 0.666E+01 -.761E+03 0.138E+02 -.666E+01 0.761E+03 0.471E-01 -.145E-01 0.371E+00 0.186E-03 -.113E-03 -.115E-03
-.697E+01 -.190E+02 -.755E+03 0.696E+01 0.190E+02 0.755E+03 0.295E-02 0.213E-01 0.401E+00 0.413E-03 0.529E-03 -.500E-03
-.406E+01 -.283E+01 -.766E+03 0.400E+01 0.283E+01 0.766E+03 0.543E-01 -.404E-02 0.490E+00 0.286E-03 0.152E-03 -.447E-03
0.563E+01 -.217E+02 -.781E+03 -.560E+01 0.213E+02 0.782E+03 -.340E-01 0.370E+00 -.127E+00 0.519E-03 0.753E-03 -.197E-03
-.366E+01 0.781E+01 -.758E+03 0.372E+01 -.779E+01 0.758E+03 -.695E-01 -.394E-01 0.519E+00 0.350E-03 0.340E-03 -.257E-03
0.297E+02 0.622E+02 -.243E+04 -.294E+02 -.626E+02 0.243E+04 -.354E+00 0.413E+00 0.114E+01 0.231E-03 -.178E-03 0.164E-03
0.372E+02 0.603E+02 -.260E+04 -.371E+02 -.604E+02 0.260E+04 -.504E-01 0.771E-01 0.102E+01 -.150E-03 -.168E-03 -.316E-03
0.758E+02 0.491E+02 -.253E+04 -.762E+02 -.498E+02 0.253E+04 0.330E+00 0.657E+00 0.132E+01 -.255E-03 -.341E-03 -.207E-04
-.360E+01 0.830E+02 -.256E+04 0.361E+01 -.830E+02 0.256E+04 -.151E-01 -.636E-01 0.706E+00 0.151E-03 0.122E-03 -.213E-03
0.399E+02 -.752E+02 -.241E+04 -.396E+02 0.755E+02 0.241E+04 -.387E+00 -.316E+00 0.200E+01 0.161E-03 0.627E-04 0.105E-03
0.203E+02 -.234E+02 -.260E+04 -.204E+02 0.237E+02 0.260E+04 0.115E+00 -.355E+00 0.986E+00 0.819E-04 0.341E-03 -.262E-03
0.508E+02 -.160E+02 -.257E+04 -.514E+02 0.161E+02 0.257E+04 0.632E+00 -.829E-01 0.136E+01 -.378E-03 -.154E-03 -.122E-03
0.868E+01 0.896E+01 -.263E+04 -.872E+01 -.890E+01 0.263E+04 0.300E-01 -.756E-01 0.982E+00 -.255E-03 0.641E-04 -.396E-03
0.655E+01 0.878E+01 -.263E+04 -.656E+01 -.883E+01 0.263E+04 -.785E-02 0.394E-01 0.960E+00 -.141E-03 -.908E-04 -.684E-03
-.236E+02 0.118E+02 -.261E+04 0.235E+02 -.118E+02 0.261E+04 0.937E-01 0.141E-01 0.951E+00 -.290E-03 -.181E-03 -.439E-03
-.398E+02 0.239E+02 -.261E+04 0.398E+02 -.238E+02 0.261E+04 0.420E-02 -.400E-01 0.917E+00 0.137E-03 0.244E-03 -.587E-03
-.898E+02 0.238E+02 -.250E+04 0.898E+02 -.239E+02 0.250E+04 0.101E+00 0.128E+00 0.154E+00 0.300E-03 -.375E-04 -.240E-03
-.212E+02 -.399E+02 -.261E+04 0.211E+02 0.399E+02 0.261E+04 0.444E-01 0.436E-01 0.101E+01 -.974E-04 0.524E-04 -.663E-03
-.433E+02 -.864E+02 -.246E+04 0.437E+02 0.862E+02 0.246E+04 -.449E+00 0.242E+00 -.933E-01 0.351E-03 0.932E-04 -.208E-03
-.784E+01 -.682E+02 -.260E+04 0.803E+01 0.685E+02 0.260E+04 -.199E+00 -.259E+00 0.946E+00 0.266E-03 0.310E-03 -.512E-03
-.571E+02 -.355E+02 -.259E+04 0.571E+02 0.354E+02 0.259E+04 0.548E-01 0.170E-01 0.972E+00 -.148E-03 -.176E-03 -.413E-03
-.163E+02 0.317E+02 -.227E+03 0.161E+02 -.325E+02 0.220E+03 0.241E+00 0.613E+00 0.723E+01 -.120E-04 0.326E-04 -.751E-05
-.172E+02 -.188E+02 -.232E+03 0.173E+02 0.185E+02 0.225E+03 -.642E-01 0.328E+00 0.681E+01 0.595E-05 -.341E-04 0.160E-05
0.157E+00 0.400E+02 -.319E+03 0.346E+01 -.455E+02 0.321E+03 -.353E+01 0.549E+01 -.240E+01 0.503E-04 -.409E-04 -.117E-04
-.109E+02 -.883E+02 -.348E+03 0.137E+02 0.953E+02 0.352E+03 -.272E+01 -.691E+01 -.380E+01 0.370E-04 -.367E-04 -.448E-04
-.142E+03 -.268E+03 -.177E+04 0.155E+03 0.302E+03 0.179E+04 -.130E+02 -.339E+02 -.179E+02 -.193E-04 -.309E-03 -.188E-03
0.169E+03 -.644E+02 -.187E+04 -.204E+03 0.561E+02 0.186E+04 0.348E+02 0.870E+01 0.168E+02 0.173E-03 -.234E-03 -.152E-03
-.204E+03 0.229E+03 -.176E+04 0.229E+03 -.253E+03 0.178E+04 -.254E+02 0.243E+02 -.234E+02 -.169E-03 0.240E-03 -.207E-03
0.263E+03 0.137E+03 -.174E+04 -.305E+03 -.150E+03 0.173E+04 0.417E+02 0.135E+02 0.109E+02 0.253E-03 -.522E-04 -.100E-03
-.602E+02 0.205E+01 -.191E+04 0.568E+02 -.110E+01 0.193E+04 0.353E+01 -.906E+00 -.180E+02 0.188E-04 -.603E-04 -.180E-03
-----------------------------------------------------------------------------------------------
-.353E+02 -.114E+02 0.253E+02 -.284E-13 0.192E-12 0.159E-11 0.353E+02 0.114E+02 -.253E+02 0.329E-03 -.518E-03 -.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96091 6.34676 0.04812 -0.000084 0.002513 -0.014704
9.57656 8.74942 0.04682 0.000509 0.001873 -0.012750
8.19103 6.34833 0.06011 -0.000359 0.005118 0.002322
6.80449 8.74799 0.06080 0.003032 0.001622 0.001434
12.34579 3.94631 0.04588 -0.001311 0.003134 -0.023424
10.96224 1.54788 0.04842 0.000369 -0.000629 -0.014756
9.57745 3.94729 0.05143 0.001204 0.002686 -0.009770
2.64609 1.54768 0.04110 0.000618 -0.000693 -0.021231
15.12086 8.74855 0.06166 -0.000219 0.002122 0.000812
13.73269 6.34890 0.05297 0.002333 0.003034 -0.012413
12.34655 8.74854 0.05332 0.000533 0.002210 -0.012673
5.41977 6.34816 0.05896 0.002434 0.006543 0.007265
8.19129 1.54739 0.05046 0.002481 0.000452 -0.011970
6.80636 3.94766 0.06001 0.003086 0.002896 -0.009573
5.41846 1.54618 0.05322 0.001077 0.001227 -0.016567
4.03292 3.94605 0.05199 0.000133 0.004132 -0.022933
12.34669 7.14476 2.34369 -0.001277 -0.002127 -0.000814
10.95862 4.74262 2.34610 0.000347 -0.005560 -0.002297
9.57377 7.14861 2.34565 0.002878 0.000244 0.005319
13.73357 4.74486 2.33725 -0.003043 -0.005261 -0.007804
10.96043 9.54415 2.34793 0.000042 0.001292 -0.000617
4.03250 2.34300 2.34124 -0.002846 -0.000952 -0.012002
8.19121 9.54499 2.34119 0.002196 -0.000240 0.003167
12.34461 2.33909 2.33896 -0.002763 -0.004652 -0.007710
8.18545 4.74852 2.35696 -0.003997 -0.003999 0.008513
6.79878 7.14176 2.36834 -0.001375 -0.007048 0.016420
5.41792 4.74594 2.35462 -0.005129 -0.009127 0.004462
15.12288 7.14229 2.35965 -0.005005 -0.007405 0.014251
9.57623 2.34168 2.34579 -0.003107 -0.005479 0.004314
13.73152 9.54313 2.34794 -0.002472 -0.005407 0.007652
6.80329 2.34321 2.34759 -0.002706 -0.001674 0.001200
16.50561 9.53348 2.35917 -0.002105 -0.005811 0.009333
5.42141 3.13332 4.60246 -0.010642 -0.014934 -0.000606
4.02617 5.53309 4.60502 -0.002199 -0.010535 0.006867
2.63152 3.13311 4.58502 -0.008752 -0.010466 -0.005133
12.33823 5.53175 4.59247 -0.004704 -0.007664 0.002085
6.80784 0.74061 4.60411 -0.002002 -0.006116 0.007135
10.95876 7.93508 4.60204 -0.004373 -0.003605 0.006752
4.02788 0.73779 4.60000 -0.003839 -0.004756 0.000533
13.72977 7.94258 4.60404 -0.003134 -0.010238 0.012543
9.57086 5.53365 4.60887 -0.002618 -0.006508 0.008750
8.19593 3.14009 4.60630 -0.002352 -0.010821 0.012998
6.79548 5.53739 4.63399 -0.012301 -0.007219 0.017407
10.95418 3.13549 4.61042 -0.005133 -0.011321 0.007453
8.18914 7.93928 4.60886 -0.004294 -0.006744 0.016777
1.25316 0.73288 4.60067 -0.005462 -0.006987 0.010513
5.41612 7.91736 4.65220 -0.004176 -0.015618 0.019587
9.57806 0.73706 4.60210 -0.004865 -0.008889 0.018127
6.81227 3.89763 6.90749 -0.013580 -0.012861 -0.018338
5.41486 1.51685 6.90431 -0.011744 -0.010205 -0.017872
4.00559 3.88879 6.86215 0.001475 -0.003573 -0.025147
8.18775 1.52602 6.91608 -0.002612 -0.012927 -0.005159
5.40205 6.30181 6.94158 -0.000699 -0.004749 0.041388
15.10394 8.74470 6.90563 -0.005572 -0.017383 0.001012
13.69645 6.33071 6.87359 0.000850 -0.015358 -0.016952
12.33761 8.73382 6.90284 -0.005078 -0.015247 -0.006766
2.63732 1.52023 6.90151 -0.010490 -0.008252 -0.018036
12.33358 3.92472 6.90531 -0.007459 -0.010061 -0.021983
10.95644 1.52982 6.90974 -0.005686 -0.011883 0.002609
9.57273 3.92502 6.93903 -0.007460 -0.006886 -0.016823
9.56982 8.72611 6.90348 -0.004981 -0.008795 -0.003245
8.19983 6.32531 6.91743 -0.006059 -0.008699 -0.021086
6.80900 8.73683 6.91222 -0.010028 -0.012967 0.009601
10.95095 6.32734 6.90735 -0.005111 -0.007168 -0.008032
8.77858 3.20770 9.23720 0.037737 -0.134250 -0.115531
8.33539 5.64300 9.05819 -0.006383 0.037624 -0.248653
5.61179 5.14773 9.44664 0.087519 0.031789 0.088025
5.40632 6.71887 9.53913 0.018409 0.059494 0.108744
8.34647 5.72187 10.06414 0.086159 0.094071 0.368145
5.06854 5.92285 9.08767 -0.033219 0.324037 0.048839
8.83628 3.25922 10.23666 -0.111935 0.060894 -0.062725
6.47620 4.10769 10.30520 -0.053518 -0.187361 -0.176595
7.83813 4.38793 10.81728 0.164839 0.048104 0.100340
-----------------------------------------------------------------------------------
total drift: 0.000111 -0.000493 -0.002703
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7507982894 eV
energy without entropy= -455.7504338773 energy(sigma->0) = -455.75067682
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.203 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.374 0.213 7.205 7.792
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.792
8 0.374 0.213 7.204 7.791
9 0.375 0.214 7.201 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.203 7.792
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.836
18 0.365 0.273 7.196 7.834
19 0.365 0.272 7.198 7.836
20 0.365 0.273 7.200 7.838
21 0.366 0.273 7.197 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 7.834
25 0.365 0.272 7.200 7.837
26 0.365 0.272 7.197 7.834
27 0.365 0.273 7.198 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.273 7.195 7.833
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.365 0.272 7.201 7.837
33 0.365 0.273 7.198 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.274 7.198 7.838
36 0.366 0.274 7.197 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.271 7.200 7.837
42 0.365 0.272 7.198 7.836
43 0.366 0.273 7.197 7.836
44 0.365 0.272 7.200 7.837
45 0.365 0.271 7.202 7.838
46 0.365 0.272 7.198 7.836
47 0.366 0.274 7.192 7.832
48 0.366 0.273 7.198 7.836
49 0.373 0.215 7.216 7.804
50 0.376 0.215 7.202 7.793
51 0.376 0.214 7.214 7.804
52 0.377 0.218 7.202 7.797
53 0.357 0.244 7.164 7.765
54 0.374 0.212 7.210 7.797
55 0.374 0.212 7.212 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.200 7.793
58 0.376 0.214 7.203 7.793
59 0.376 0.215 7.201 7.792
60 0.378 0.220 7.209 7.806
61 0.376 0.216 7.200 7.792
62 0.380 0.221 7.217 7.819
63 0.374 0.212 7.209 7.795
64 0.376 0.216 7.201 7.793
65 1.126 0.624 0.330 2.080
66 1.127 0.647 0.326 2.100
67 1.119 0.719 0.335 2.173
68 1.173 0.622 0.351 2.146
69 0.151 0.634 0.000 0.785
70 0.147 0.640 0.000 0.787
71 0.151 0.633 0.000 0.784
72 0.152 0.631 0.000 0.783
73 0.517 0.674 0.101 1.292
--------------------------------------------------
tot 29.35 21.45 462.28 513.08
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): 5166.914
User time (sec): 4051.555
System time (sec): 1115.359
Elapsed time (sec): 5177.895
Maximum memory used (kb): 202564.
Average memory used (kb): N/A
Minor page faults: 506330
Major page faults: 7
Voluntary context switches: 3063