iterations/neb0_image05_iter24_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 07:39:53
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.81
2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.80 19 2.80
21 2.80
3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 2 2.77 7 2.77 4 2.77 19 2.80 25 2.80
26 2.81
4 0.158 0.911 0.002- 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 6 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80
18 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80
32 2.82
7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80
25 2.81
8 0.158 0.161 0.002- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80
22 2.81
9 0.908 0.911 0.002- 13 2.77 4 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.81
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 20 2.80 17 2.80
28 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 26 2.81
27 2.81
13 0.658 0.161 0.002- 6 2.77 14 2.77 9 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.81
31 2.81
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80
27 2.81
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.80 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 20 2.79 22 2.80
27 2.81
17 0.742 0.744 0.081- 38 2.76 40 2.76 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77
28 2.78 10 2.80 11 2.80 1 2.80
18 0.742 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 44 2.77 20 2.78 19 2.78
25 2.78 7 2.80 5 2.80 1 2.81
19 0.491 0.745 0.081- 38 2.76 45 2.77 23 2.77 21 2.77 17 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.80 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.76 34 2.76 35 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.78
18 2.78 16 2.79 10 2.80 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.77 38 2.77 19 2.77 23 2.77 22 2.77 30 2.77 31 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 31 2.77 39 2.77 33 2.77 21 2.77 27 2.77 20 2.77 23 2.77
24 2.77 15 2.80 16 2.80 8 2.81
23 0.242 0.994 0.081- 39 2.76 46 2.77 19 2.77 24 2.77 21 2.77 22 2.77 32 2.77 45 2.78
26 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 46 2.77 23 2.77 29 2.77 18 2.77 22 2.77 20 2.78 44 2.78
32 2.78 6 2.80 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 26 2.76 42 2.76 27 2.77 31 2.77 19 2.77 18 2.78 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 28 2.76 32 2.76 27 2.76 25 2.76 19 2.78 43 2.78 47 2.78
23 2.78 12 2.81 3 2.81 4 2.81
27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.76 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.81 16 2.81 12 2.81
28 0.992 0.744 0.081- 40 2.76 26 2.76 34 2.76 32 2.76 27 2.76 20 2.77 30 2.78 17 2.78
47 2.78 12 2.80 9 2.81 10 2.81
29 0.741 0.244 0.081- 48 2.76 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 7 2.80 6 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.80 11 2.80 13 2.81
31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.78 14 2.80 15 2.80 13 2.81
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.80 6 2.82
33 0.326 0.327 0.159- 31 2.76 27 2.77 51 2.77 22 2.77 37 2.77 43 2.77 42 2.77 34 2.77
39 2.77 35 2.78 49 2.79 50 2.80
34 0.075 0.577 0.159- 47 2.76 27 2.76 28 2.76 20 2.76 43 2.77 35 2.77 36 2.77 33 2.77
40 2.78 55 2.79 51 2.79 53 2.81
35 0.075 0.327 0.158- 24 2.75 51 2.76 22 2.76 20 2.76 36 2.77 44 2.77 46 2.77 39 2.77
34 2.77 33 2.78 58 2.80 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 44 2.77 35 2.77 55 2.77 41 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.575 0.077 0.159- 30 2.76 21 2.77 31 2.77 33 2.77 40 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.79 52 2.80 56 2.80
38 0.575 0.826 0.159- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.79 61 2.79 64 2.80
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 46 2.77 33 2.77 38 2.78
37 2.78 57 2.80 50 2.80 61 2.80
40 0.825 0.827 0.159- 28 2.76 17 2.76 30 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 54 2.79 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 18 2.77 36 2.77 38 2.77 45 2.78 43 2.78
19 2.78 64 2.79 62 2.80 60 2.82
42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.76 29 2.77 31 2.77 48 2.77 33 2.77 37 2.77
43 2.78 49 2.78 52 2.81 60 2.81
43 0.324 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 26 2.78 27 2.78 41 2.78 42 2.78
25 2.78 62 2.79 49 2.80 53 2.80
44 0.825 0.327 0.159- 42 2.76 41 2.77 48 2.77 29 2.77 36 2.77 35 2.77 46 2.77 18 2.77
24 2.78 58 2.79 59 2.80 60 2.81
45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 41 2.78
23 2.78 61 2.79 63 2.79 62 2.82
46 0.075 0.077 0.158- 32 2.75 48 2.76 24 2.77 23 2.77 35 2.77 44 2.77 45 2.77 39 2.77
47 2.79 57 2.80 59 2.80 63 2.80
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 63 2.77 54 2.77 40 2.77 26 2.78 28 2.78
46 2.79 48 2.79 32 2.80 53 2.80
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 46 2.76 44 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.79 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.74 60 2.76 50 2.76 53 2.78 42 2.78 62 2.79 33 2.79 43 2.80
51 2.80
50 0.409 0.159 0.238- 51 2.76 56 2.76 49 2.76 52 2.77 61 2.77 57 2.77 37 2.79 39 2.80
33 2.80
51 0.159 0.406 0.236- 57 2.74 50 2.76 35 2.76 58 2.76 33 2.77 53 2.78 34 2.79 49 2.80
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 50 2.77 60 2.77 56 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.159 0.656 0.239- 68 2.58 67 2.76 51 2.78 49 2.78 55 2.78 43 2.80 62 2.80 47 2.80
54 2.81 34 2.81 63 2.82
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.77 40 2.79 63 2.79 55 2.79 48 2.79
53 2.81
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 53 2.78 34 2.79 54 2.79
51 2.81
56 0.658 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80
37 2.80
57 0.159 0.159 0.237- 51 2.74 63 2.76 61 2.77 59 2.77 50 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 51 2.76 59 2.76 60 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 44 2.80
46 2.80
60 0.659 0.409 0.239- 65 2.52 49 2.76 58 2.76 62 2.76 59 2.77 52 2.77 64 2.77 44 2.81
42 2.81 41 2.82
61 0.409 0.909 0.237- 63 2.76 62 2.77 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.79
39 2.80
62 0.410 0.659 0.238- 66 2.27 64 2.76 60 2.76 61 2.77 63 2.79 49 2.79 43 2.79 41 2.80
53 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.76 61 2.76 59 2.77 47 2.77 62 2.79 54 2.79 45 2.79 46 2.80
53 2.82
64 0.659 0.659 0.238- 55 2.75 62 2.76 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.625 0.336 0.317- 71 1.04 66 2.44 60 2.52
66 0.459 0.584 0.312- 69 0.99 62 2.27 65 2.44
67 0.240 0.534 0.324- 70 1.02 68 1.59 53 2.76
68 0.139 0.698 0.327- 70 0.97 67 1.59 53 2.58
69 0.456 0.600 0.346- 66 0.99
70 0.149 0.615 0.312- 68 0.97 67 1.02
71 0.623 0.340 0.353- 65 1.04
72 0.375 0.423 0.355-
73 0.477 0.459 0.372-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658110900 0.660939320 0.001692290
0.408126620 0.911136280 0.001675610
0.408244310 0.661019550 0.001948130
0.158141410 0.911084160 0.001953210
0.908040020 0.410913570 0.001689780
0.908059800 0.161184960 0.001664280
0.658316820 0.410967670 0.001745140
0.158005880 0.161098470 0.001551840
0.908125110 0.911103160 0.001969920
0.907981720 0.661046420 0.001845800
0.658003160 0.911033300 0.001837790
0.158199800 0.661010460 0.001846840
0.658214220 0.161064270 0.001730050
0.408265730 0.410987580 0.001984070
0.408117110 0.160959240 0.001858490
0.158171960 0.410842820 0.001859620
0.741527190 0.744139370 0.080905020
0.741536350 0.493997700 0.080927660
0.491173810 0.744508510 0.080890650
0.991779700 0.494209450 0.080788160
0.491488960 0.994098730 0.081001110
0.241742080 0.244183830 0.080919530
0.241611680 0.994206330 0.080739290
0.991724480 0.243910480 0.080799190
0.490774540 0.494535850 0.081237120
0.241270000 0.743667580 0.081446050
0.241414930 0.494317270 0.081287330
0.992123250 0.743756260 0.081265740
0.741491670 0.244125140 0.080931030
0.741521620 0.993890190 0.080941690
0.491212860 0.244217130 0.081024750
0.992137830 0.993029970 0.081246280
0.325548550 0.326780380 0.158720790
0.074899990 0.576615000 0.158635030
0.074550390 0.326681360 0.158197760
0.824941340 0.576274980 0.158300160
0.575302840 0.077164000 0.158566500
0.575114620 0.826441980 0.158530680
0.324874070 0.076873620 0.158464370
0.824816260 0.827202010 0.158560740
0.575190140 0.576265990 0.158692680
0.575357390 0.327197300 0.158674380
0.324296920 0.577264980 0.159563120
0.824739860 0.326814770 0.158791590
0.325141820 0.826881800 0.158654680
0.074711350 0.076777170 0.158401750
0.076325240 0.824547030 0.160053450
0.825189460 0.077045050 0.158429160
0.411104270 0.406708710 0.237655960
0.409188600 0.158557250 0.237525280
0.158936960 0.405549370 0.236364360
0.658655020 0.159210950 0.237909520
0.158549550 0.656366050 0.238942820
0.906963530 0.910957670 0.237384640
0.905838860 0.659599440 0.236629020
0.657978660 0.909716150 0.237468620
0.158773410 0.158845380 0.237478720
0.908251040 0.408868020 0.237563570
0.908545460 0.159424490 0.237608120
0.658967520 0.408864300 0.238577140
0.408744160 0.908975070 0.237466560
0.410138540 0.658713580 0.238124300
0.159092180 0.910099090 0.237604210
0.658510860 0.658978220 0.237590420
0.625330720 0.335598120 0.317297190
0.459358350 0.584393860 0.312298340
0.239630290 0.533858780 0.324391590
0.138777300 0.698200060 0.326719990
0.455901440 0.599593980 0.345848070
0.148967160 0.614820250 0.312397860
0.622523580 0.339897170 0.353041240
0.374979660 0.423155930 0.355035330
0.476801290 0.459355140 0.372418200
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)
0.65811090 0.66093932 0.00169229
0.40812662 0.91113628 0.00167561
0.40824431 0.66101955 0.00194813
0.15814141 0.91108416 0.00195321
0.90804002 0.41091357 0.00168978
0.90805980 0.16118496 0.00166428
0.65831682 0.41096767 0.00174514
0.15800588 0.16109847 0.00155184
0.90812511 0.91110316 0.00196992
0.90798172 0.66104642 0.00184580
0.65800316 0.91103330 0.00183779
0.15819980 0.66101046 0.00184684
0.65821422 0.16106427 0.00173005
0.40826573 0.41098758 0.00198407
0.40811711 0.16095924 0.00185849
0.15817196 0.41084282 0.00185962
0.74152719 0.74413937 0.08090502
0.74153635 0.49399770 0.08092766
0.49117381 0.74450851 0.08089065
0.99177970 0.49420945 0.08078816
0.49148896 0.99409873 0.08100111
0.24174208 0.24418383 0.08091953
0.24161168 0.99420633 0.08073929
0.99172448 0.24391048 0.08079919
0.49077454 0.49453585 0.08123712
0.24127000 0.74366758 0.08144605
0.24141493 0.49431727 0.08128733
0.99212325 0.74375626 0.08126574
0.74149167 0.24412514 0.08093103
0.74152162 0.99389019 0.08094169
0.49121286 0.24421713 0.08102475
0.99213783 0.99302997 0.08124628
0.32554855 0.32678038 0.15872079
0.07489999 0.57661500 0.15863503
0.07455039 0.32668136 0.15819776
0.82494134 0.57627498 0.15830016
0.57530284 0.07716400 0.15856650
0.57511462 0.82644198 0.15853068
0.32487407 0.07687362 0.15846437
0.82481626 0.82720201 0.15856074
0.57519014 0.57626599 0.15869268
0.57535739 0.32719730 0.15867438
0.32429692 0.57726498 0.15956312
0.82473986 0.32681477 0.15879159
0.32514182 0.82688180 0.15865468
0.07471135 0.07677717 0.15840175
0.07632524 0.82454703 0.16005345
0.82518946 0.07704505 0.15842916
0.41110427 0.40670871 0.23765596
0.40918860 0.15855725 0.23752528
0.15893696 0.40554937 0.23636436
0.65865502 0.15921095 0.23790952
0.15854955 0.65636605 0.23894282
0.90696353 0.91095767 0.23738464
0.90583886 0.65959944 0.23662902
0.65797866 0.90971615 0.23746862
0.15877341 0.15884538 0.23747872
0.90825104 0.40886802 0.23756357
0.90854546 0.15942449 0.23760812
0.65896752 0.40886430 0.23857714
0.40874416 0.90897507 0.23746656
0.41013854 0.65871358 0.23812430
0.15909218 0.91009909 0.23760421
0.65851086 0.65897822 0.23759042
0.62533072 0.33559812 0.31729719
0.45935835 0.58439386 0.31229834
0.23963029 0.53385878 0.32439159
0.13877730 0.69820006 0.32671999
0.45590144 0.59959398 0.34584807
0.14896716 0.61482025 0.31239786
0.62252358 0.33989717 0.35304124
0.37497966 0.42315593 0.35503533
0.47680129 0.45935514 0.37241820
position of ions in cartesian coordinates (Angst):
10.96029183 6.34603264 0.04916511
9.57569552 8.74830775 0.04868051
8.19049109 6.34680297 0.05659788
6.80384598 8.74780732 0.05674546
12.34522568 3.94540141 0.04909219
10.96108725 1.54762319 0.04835135
9.57686984 3.94592086 0.05070053
2.64483622 1.54679275 0.04508470
15.11894436 8.74798974 0.05723093
13.73117791 6.34706097 0.05362494
12.34548045 8.74731898 0.05339223
5.41822263 6.34671570 0.05365516
8.19040566 1.54646438 0.05026213
6.80468919 3.94611202 0.05764202
5.41702220 1.54545593 0.05399362
4.03112251 3.94472211 0.05402645
12.34633496 7.14488091 2.35048608
10.95978902 4.74313668 2.35114382
9.57273879 7.14842522 2.35006859
13.73538543 4.74516980 2.34709101
10.95982339 9.54487469 2.35327772
4.03379039 2.34453982 2.35090763
8.19005586 9.54590782 2.34567122
12.34725373 2.34191524 2.34741146
8.18260152 4.74830374 2.36013438
6.79741899 7.14035100 2.36620430
5.41676518 4.74620504 2.36159310
15.12254425 7.14120247 2.36096586
9.57413795 2.34397631 2.35124173
13.73075404 9.54287239 2.35155143
6.79983217 2.34485955 2.35396452
16.50454191 9.53461296 2.36040050
5.42081393 3.13759357 4.61122199
4.02684421 5.53638965 4.60873045
2.63747393 3.13664282 4.59602670
12.34059154 5.53312494 4.59900167
6.80607878 0.74089292 4.60673949
10.95757600 7.93511238 4.60569883
4.02799076 0.73810483 4.60377237
13.73020589 7.94240984 4.60657215
9.57157553 5.53303862 4.61040532
8.19273033 3.14159664 4.60987366
6.79548575 5.54263046 4.63569370
10.95548789 3.13792376 4.61327890
8.18859109 7.93933533 4.60930133
1.25392744 0.73717876 4.60195310
5.41704428 7.91691795 4.64993897
9.57588695 0.73975082 4.60274943
6.81244010 3.90502830 6.90447917
5.41558639 1.52239314 6.90068260
4.01026002 3.89389686 6.86695507
8.18501898 1.52866966 6.91184570
5.39635423 6.30212223 6.94186555
15.10525952 8.74659282 6.89659667
13.69939898 6.33316774 6.87464408
12.33790727 8.73467232 6.89903649
2.64085586 1.52515963 6.89932992
12.33622583 3.92576099 6.90179501
10.95671264 1.53071997 6.90308930
9.57242416 3.92572528 6.93124167
9.57056156 8.72755681 6.89897664
8.19870920 6.32466212 6.91808557
6.80892638 8.73834913 6.90297570
10.95385488 6.32720307 6.90257507
8.79334907 3.22225741 9.21824909
8.33241668 5.61107866 9.07302044
5.61617539 5.12586427 9.42435853
5.40904599 6.70379298 9.49200417
8.37835135 5.75702315 10.04772106
5.05980823 5.90321873 9.07591173
8.78605816 3.26353490 10.25670001
6.50310454 4.06294687 10.31463313
7.83265906 4.41051489 10.81964746
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4535 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4234674E+04 (-0.2539556E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.952739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005121 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750371
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407428.37549693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53685437
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00320499
eigenvalues EBANDS = 2476.45064809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.67369002 eV
energy without entropy = 4234.67689501 energy(sigma->0) = 4234.67475835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4338954E+04 (-0.3936426E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.952739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005121 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750371
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407428.37549693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53685437
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00502253
eigenvalues EBANDS = -1862.50182043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.28059604 eV
energy without entropy = -104.27557350 energy(sigma->0) = -104.27892186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3223340E+03 (-0.3018386E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.952739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005121 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750371
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407428.37549693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53685437
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00993872
eigenvalues EBANDS = -2184.85077452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.61458887 eV
energy without entropy = -426.62452760 energy(sigma->0) = -426.61790178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.8531001E+01 (-0.8423463E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.952739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005121 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750371
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407428.37549693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53685437
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01347222
eigenvalues EBANDS = -2193.38530941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14559028 eV
energy without entropy = -435.15906249 energy(sigma->0) = -435.15008102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.2895780E+00 (-0.2885428E+00)
number of electron 674.0000010 magnetization 69.7892803
augmentation part 188.6873615 magnetization 54.5890665
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14250.952739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99908E+01 rms(broyden)= 0.99904E+01
rms(prec ) = 0.10057E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65750371
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407428.37549693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53685437
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01384327
eigenvalues EBANDS = -2193.67525847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.43516828 eV
energy without entropy = -435.44901155 energy(sigma->0) = -435.43978270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9718
total energy-change (2. order) : 0.5626142E+02 (-0.1137797E+02)
number of electron 674.0000010 magnetization 66.4095931
augmentation part 198.5067585 magnetization 48.1078096
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.024316 electrons x Angstroem
Tr[quadrupol] -14241.837052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.192183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67846E+01 rms(broyden)= 0.67844E+01
rms(prec ) = 0.69658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46018279
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406699.33656495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.73866684
PAW double counting = 52115.98370159 -50407.27559843
entropy T*S EENTRO = -0.00167414
eigenvalues EBANDS = -2783.29792108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.17374530 eV
energy without entropy = -379.17207116 energy(sigma->0) = -379.17318726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9928
total energy-change (2. order) :-0.1169590E+03 (-0.1559149E+02)
number of electron 674.0000010 magnetization 63.3130072
augmentation part 194.6131285 magnetization 52.2696107
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.907302 electrons x Angstroem
Tr[quadrupol] -14268.644264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024083 eV
added-field ion interaction 20.706219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89269E+01 rms(broyden)= 0.89267E+01
rms(prec ) = 0.99708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8950
1.4299 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.33451967
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407544.42264807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.37588678
PAW double counting = 57385.23778656 -55723.13954733
entropy T*S EENTRO = 0.00197597
eigenvalues EBANDS = -2016.07614160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.13270595 eV
energy without entropy = -496.13468192 energy(sigma->0) = -496.13336461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9887
total energy-change (2. order) : 0.1003524E+03 (-0.6104543E+01)
number of electron 674.0000010 magnetization 61.8651933
augmentation part 201.1172562 magnetization 47.1597209
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -1.164078 electrons x Angstroem
Tr[quadrupol] -14252.585489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039643 eV
added-field ion interaction -2.254105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42978E+01 rms(broyden)= 0.42976E+01
rms(prec ) = 0.54823E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
1.8025 0.6005 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35863537
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406910.00579620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.96310587
PAW double counting = 60610.77046532 -58983.46620823
entropy T*S EENTRO = -0.00766724
eigenvalues EBANDS = -2496.94829516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.78029819 eV
energy without entropy = -395.77263095 energy(sigma->0) = -395.77774245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10372
total energy-change (2. order) :-0.1221220E+03 (-0.4655593E+01)
number of electron 674.0000010 magnetization 59.1943986
augmentation part 197.6234972 magnetization 46.9642986
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 2.985601 electrons x Angstroem
Tr[quadrupol] -14255.080208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.260776 eV
added-field ion interaction 14.689187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89459E+01 rms(broyden)= 0.89456E+01
rms(prec ) = 0.12440E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
2.2197 0.7690 0.3068 0.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.08079449
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406935.80210819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.78520574
PAW double counting = 61310.03168575 -59687.22984934
entropy T*S EENTRO = 0.00709098
eigenvalues EBANDS = -2606.33056669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -517.90228519 eV
energy without entropy = -517.90937617 energy(sigma->0) = -517.90464885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) : 0.1303268E+03 (-0.3759073E+01)
number of electron 674.0000010 magnetization 57.8297634
augmentation part 201.3923872 magnetization 42.5549541
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.918828 electrons x Angstroem
Tr[quadrupol] -14255.381539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024699 eV
added-field ion interaction -10.003520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40230E+01 rms(broyden)= 0.40226E+01
rms(prec ) = 0.43712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7570
2.2556 0.7544 0.4275 0.2356 0.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62416487
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407013.89402890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.64539241
PAW double counting = 62549.79731713 -60938.54370582
entropy T*S EENTRO = 0.01148427
eigenvalues EBANDS = -2364.77155999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.57547395 eV
energy without entropy = -387.58695822 energy(sigma->0) = -387.57930204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9877
total energy-change (2. order) : 0.1648555E+02 (-0.8819108E+00)
number of electron 674.0000010 magnetization 57.0068007
augmentation part 201.3775919 magnetization 40.6558322
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.368564 electrons x Angstroem
Tr[quadrupol] -14255.133566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003974 eV
added-field ion interaction -5.112305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17454E+01 rms(broyden)= 0.17453E+01
rms(prec ) = 0.18906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
2.0226 0.7570 0.7570 0.4015 0.2587 0.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.53610373
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407004.22478805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.91106095
PAW double counting = 62706.35997841 -61094.36267524
entropy T*S EENTRO = -0.00272671
eigenvalues EBANDS = -2363.86234049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.08992534 eV
energy without entropy = -371.08719863 energy(sigma->0) = -371.08901643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.6922429E+01 (-0.4281797E+00)
number of electron 674.0000010 magnetization 56.3081929
augmentation part 201.0723437 magnetization 41.0117721
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.216374 electrons x Angstroem
Tr[quadrupol] -14254.143492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001370 eV
added-field ion interaction -1.710138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16841E+01 rms(broyden)= 0.16840E+01
rms(prec ) = 0.18272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
1.9470 0.8250 0.8250 0.4700 0.1111 0.2589 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94087535
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406995.22919368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.90593560
PAW double counting = 62117.75688010 -60498.15131877
entropy T*S EENTRO = -0.00309922
eigenvalues EBANDS = -2386.78789550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.01235404 eV
energy without entropy = -378.00925482 energy(sigma->0) = -378.01132096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) :-0.1134143E+01 (-0.1359061E+00)
number of electron 674.0000010 magnetization 53.7093594
augmentation part 200.8627178 magnetization 37.5472508
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.214180 electrons x Angstroem
Tr[quadrupol] -14254.331734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001342 eV
added-field ion interaction -3.609903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11058E+01 rms(broyden)= 0.11057E+01
rms(prec ) = 0.11638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6929
1.9221 0.9930 0.9930 0.6921 0.3544 0.1110 0.2748 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04113852
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407004.85554523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43444115
PAW double counting = 62022.39024678 -60401.15104947
entropy T*S EENTRO = -0.00697973
eigenvalues EBANDS = -2376.55421080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.14649670 eV
energy without entropy = -379.13951697 energy(sigma->0) = -379.14417013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10374
total energy-change (2. order) :-0.4744923E+01 (-0.1340841E+00)
number of electron 674.0000010 magnetization 50.8527377
augmentation part 200.6630697 magnetization 34.8090477
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.277694 electrons x Angstroem
Tr[quadrupol] -14254.569437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002256 eV
added-field ion interaction -13.794254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10571E+01 rms(broyden)= 0.10571E+01
rms(prec ) = 0.11332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7220
2.0008 1.1015 1.1015 0.8306 0.5072 0.3872 0.1110 0.2546 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.85587274
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407043.13639613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.42585118
PAW double counting = 62031.00660168 -60408.55637827
entropy T*S EENTRO = -0.01215020
eigenvalues EBANDS = -2331.03028257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89141949 eV
energy without entropy = -383.87926929 energy(sigma->0) = -383.88736942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10358
total energy-change (2. order) :-0.3431448E+01 (-0.1011395E+00)
number of electron 674.0000010 magnetization 48.5582737
augmentation part 200.4309666 magnetization 32.9230354
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.244756 electrons x Angstroem
Tr[quadrupol] -14256.267362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001753 eV
added-field ion interaction -3.394976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93083E+00 rms(broyden)= 0.93081E+00
rms(prec ) = 0.10359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
2.0873 1.0985 1.0444 1.0444 0.6072 0.3804 0.1110 0.2966 0.2731 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25565434
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407088.30398017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37207606
PAW double counting = 62100.80097346 -60478.36698411
entropy T*S EENTRO = -0.00490022
eigenvalues EBANDS = -2297.63116898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.32286755 eV
energy without entropy = -387.31796733 energy(sigma->0) = -387.32123414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10472
total energy-change (2. order) :-0.2695571E+01 (-0.6969178E-01)
number of electron 674.0000010 magnetization 45.6030598
augmentation part 200.2685048 magnetization 30.4480877
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.188125 electrons x Angstroem
Tr[quadrupol] -14257.388685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001035 eV
added-field ion interaction 0.758305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74305E+00 rms(broyden)= 0.74303E+00
rms(prec ) = 0.79433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7308
2.1199 1.5864 0.9576 0.9576 0.6139 0.6139 0.3773 0.1110 0.2639 0.1991
0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40965306
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407118.75860023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.57907131
PAW double counting = 62133.46529783 -60511.36497550
entropy T*S EENTRO = -0.00812593
eigenvalues EBANDS = -2271.89622145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.01843884 eV
energy without entropy = -390.01031291 energy(sigma->0) = -390.01573020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11254
total energy-change (2. order) :-0.4150653E+01 (-0.1075950E+00)
number of electron 674.0000010 magnetization 41.3515981
augmentation part 200.1687297 magnetization 27.0956887
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.163762 electrons x Angstroem
Tr[quadrupol] -14257.879691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000785 eV
added-field ion interaction -6.180366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64215E+00 rms(broyden)= 0.64213E+00
rms(prec ) = 0.66513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7823
2.2507 2.2507 0.8350 0.8350 0.8438 0.8438 0.3674 0.3674 0.1110 0.2613
0.2013 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.47123310
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407143.32306858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.84249252
PAW double counting = 62086.64772367 -60464.47046117
entropy T*S EENTRO = -0.01253667
eigenvalues EBANDS = -2241.87993658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.16909165 eV
energy without entropy = -394.15655497 energy(sigma->0) = -394.16491275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12093
total energy-change (2. order) :-0.5574281E+01 (-0.2101297E+00)
number of electron 674.0000010 magnetization 37.3942860
augmentation part 200.1332306 magnetization 24.6034484
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.111028 electrons x Angstroem
Tr[quadrupol] -14258.558466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction -6.177760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67296E+00 rms(broyden)= 0.67294E+00
rms(prec ) = 0.72580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8101
2.5349 2.5349 0.8821 0.8821 0.8962 0.8962 0.4110 0.4110 0.1110 0.2972
0.2564 0.1990 0.2191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.47426253
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407155.36607575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.37002406
PAW double counting = 61914.74440099 -60291.57563627
entropy T*S EENTRO = -0.01004124
eigenvalues EBANDS = -2232.93576877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.74337240 eV
energy without entropy = -399.73333115 energy(sigma->0) = -399.74002531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11890
total energy-change (2. order) :-0.3872849E+01 (-0.1678508E+00)
number of electron 674.0000010 magnetization 30.5320386
augmentation part 200.1478347 magnetization 19.2373506
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.072802 electrons x Angstroem
Tr[quadrupol] -14258.993986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -4.485270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58203E+00 rms(broyden)= 0.58202E+00
rms(prec ) = 0.63204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8912
3.7645 2.3956 1.1506 1.1506 0.8092 0.8092 0.5919 0.1110 0.4009 0.3534
0.2647 0.2647 0.2007 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.16695786
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407155.86346041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.84106057
PAW double counting = 61784.91349312 -60160.97026448
entropy T*S EENTRO = -0.01706742
eigenvalues EBANDS = -2236.24240249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.61622117 eV
energy without entropy = -403.59915375 energy(sigma->0) = -403.61053203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12853
total energy-change (2. order) :-0.6023567E+01 (-0.3301878E+00)
number of electron 674.0000010 magnetization 26.9457932
augmentation part 200.0971671 magnetization 17.9784440
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.046019 electrons x Angstroem
Tr[quadrupol] -14259.369228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -2.697886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55144E+00 rms(broyden)= 0.55142E+00
rms(prec ) = 0.58303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9549
4.9832 2.2254 1.3170 1.3170 0.7751 0.7751 0.6723 0.4641 0.3807 0.3807
0.1110 0.2626 0.2478 0.1995 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.95443480
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407146.12354990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.30149765
PAW double counting = 61685.67946327 -60061.39127888
entropy T*S EENTRO = -0.00996603
eigenvalues EBANDS = -2249.60585069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63978770 eV
energy without entropy = -409.62982167 energy(sigma->0) = -409.63646569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.2105636E+01 (-0.7481176E-01)
number of electron 674.0000010 magnetization 24.0537234
augmentation part 200.0541866 magnetization 16.5594353
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.041089 electrons x Angstroem
Tr[quadrupol] -14259.409148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -2.163650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51234E+00 rms(broyden)= 0.51233E+00
rms(prec ) = 0.53859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9919
5.9184 2.1098 1.4601 1.4601 0.8267 0.8267 0.7051 0.5443 0.3901 0.3798
0.1110 0.2695 0.2473 0.2212 0.2003 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48868356
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407136.72605864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48597616
PAW double counting = 61710.84842162 -60087.23928425
entropy T*S EENTRO = -0.02410597
eigenvalues EBANDS = -2259.13451825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.74542370 eV
energy without entropy = -411.72131773 energy(sigma->0) = -411.73738838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10953
total energy-change (2. order) :-0.1379369E+01 (-0.3985626E-01)
number of electron 674.0000010 magnetization 23.6110836
augmentation part 200.0464407 magnetization 17.6706285
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.039828 electrons x Angstroem
Tr[quadrupol] -14259.311185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -1.978448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48928E+00 rms(broyden)= 0.48927E+00
rms(prec ) = 0.50998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9307
5.8250 2.1163 1.4287 1.4287 0.8181 0.8181 0.7160 0.5360 0.3898 0.3796
0.1110 0.2677 0.2503 0.2183 0.2002 0.2002 0.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.67388859
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407124.22019887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.11603709
PAW double counting = 61746.67279923 -60123.90168714
entropy T*S EENTRO = -0.03088927
eigenvalues EBANDS = -2270.99020436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12479265 eV
energy without entropy = -413.09390338 energy(sigma->0) = -413.11449623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10606
total energy-change (2. order) :-0.4976869E+00 (-0.3837423E-02)
number of electron 674.0000010 magnetization 25.6288140
augmentation part 200.0515730 magnetization 19.9471723
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.038721 electrons x Angstroem
Tr[quadrupol] -14259.291202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -1.923421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48642E+00 rms(broyden)= 0.48642E+00
rms(prec ) = 0.50797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9525
5.9382 2.0479 1.1179 1.4003 1.4003 0.8250 0.8250 0.7465 0.5393 0.4147
0.3754 0.1110 0.3118 0.2562 0.2562 0.2002 0.2096 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72891845
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407121.70446242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.60511176
PAW double counting = 61747.06484613 -60124.39086831
entropy T*S EENTRO = -0.03076349
eigenvalues EBANDS = -2273.45072371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62247953 eV
energy without entropy = -413.59171604 energy(sigma->0) = -413.61222504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10711
total energy-change (2. order) : 0.5390464E+00 (-0.7727662E-02)
number of electron 674.0000010 magnetization 27.4448086
augmentation part 200.0636559 magnetization 20.4920890
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.048798 electrons x Angstroem
Tr[quadrupol] -14259.435994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -2.423999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44708E+00 rms(broyden)= 0.44707E+00
rms(prec ) = 0.46430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
6.4925 2.1945 1.9236 1.5001 1.5001 0.8470 0.8470 0.7597 0.5459 0.5459
0.3729 0.3729 0.1110 0.2928 0.2629 0.2519 0.2105 0.1999 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22831459
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407131.94384839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18994634
PAW double counting = 61787.03523185 -60164.39645244
entropy T*S EENTRO = -0.02759947
eigenvalues EBANDS = -2262.72448772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08343316 eV
energy without entropy = -413.05583369 energy(sigma->0) = -413.07423334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10556
total energy-change (2. order) : 0.1464421E+00 (-0.6311021E-02)
number of electron 674.0000010 magnetization 29.8979375
augmentation part 200.0953905 magnetization 21.9108435
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.067773 electrons x Angstroem
Tr[quadrupol] -14259.384402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -3.366575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44887E+00 rms(broyden)= 0.44887E+00
rms(prec ) = 0.46442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0504
6.5609 3.2315 1.7946 1.6180 1.6180 0.8596 0.8596 0.7296 0.5832 0.5832
0.3790 0.3790 0.1110 0.3261 0.2808 0.2548 0.2548 0.2101 0.1999 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28567365
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407132.25945629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41894486
PAW double counting = 61845.32094091 -60223.10851672
entropy T*S EENTRO = -0.01791911
eigenvalues EBANDS = -2261.13212041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.93699104 eV
energy without entropy = -412.91907193 energy(sigma->0) = -412.93101800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10593
total energy-change (2. order) : 0.1549038E+00 (-0.5939726E-02)
number of electron 674.0000010 magnetization 32.0253300
augmentation part 200.1270491 magnetization 22.9873554
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.088410 electrons x Angstroem
Tr[quadrupol] -14259.212758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction -4.391715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46575E+00 rms(broyden)= 0.46574E+00
rms(prec ) = 0.47784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0496
6.3161 4.2007 1.7131 1.7131 1.6651 0.8661 0.8661 0.6977 0.5687 0.5687
0.3972 0.3972 0.1110 0.3328 0.3328 0.2566 0.2566 0.2096 0.1755 0.2003
0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26043926
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407128.25583111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68566493
PAW double counting = 61900.26408209 -60278.45819223
entropy T*S EENTRO = -0.01000713
eigenvalues EBANDS = -2263.82370512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.78208724 eV
energy without entropy = -412.77208011 energy(sigma->0) = -412.77875153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) : 0.2261737E+00 (-0.3561103E-02)
number of electron 674.0000010 magnetization 28.2668878
augmentation part 200.1422384 magnetization 18.6367522
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.100894 electrons x Angstroem
Tr[quadrupol] -14259.135674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction -5.011839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52089E+00 rms(broyden)= 0.52089E+00
rms(prec ) = 0.53162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
6.9252 2.7433 1.7678 1.6546 1.6546 0.8646 0.8646 0.5033 0.7165 0.6148
0.6148 0.4061 0.4061 0.1110 0.3448 0.3180 0.2570 0.2570 0.1999 0.2095
0.2118 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.64024655
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407127.65897583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.01360231
PAW double counting = 61937.53996256 -60315.95525528
entropy T*S EENTRO = -0.00888858
eigenvalues EBANDS = -2263.68206735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.55591355 eV
energy without entropy = -412.54702497 energy(sigma->0) = -412.55295069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11442
total energy-change (2. order) :-0.6612448E+00 (-0.9089840E-02)
number of electron 674.0000010 magnetization 20.7551916
augmentation part 200.1223140 magnetization 12.2847765
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.085047 electrons x Angstroem
Tr[quadrupol] -14259.062723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction -4.224632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45350E+00 rms(broyden)= 0.45350E+00
rms(prec ) = 0.46445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
9.7729 1.8792 1.8792 1.8963 1.6797 1.6797 0.8753 0.8753 0.8014 0.8014
0.6212 0.5094 0.1110 0.4118 0.3537 0.3537 0.2633 0.2633 0.2525 0.2104
0.1999 0.1738 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.42753935
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407120.43799249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19434193
PAW double counting = 61882.72441522 -60260.94227508
entropy T*S EENTRO = -0.01285761
eigenvalues EBANDS = -2271.72579174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.21715835 eV
energy without entropy = -413.20430074 energy(sigma->0) = -413.21287248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14498
total energy-change (2. order) :-0.1123005E+01 (-0.5502504E-01)
number of electron 674.0000010 magnetization 13.4204145
augmentation part 200.1084985 magnetization 8.4580973
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.052476 electrons x Angstroem
Tr[quadrupol] -14258.342876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction -2.136991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55885E+00 rms(broyden)= 0.55883E+00
rms(prec ) = 0.56831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
12.7564 2.1264 2.1264 1.9559 1.6699 1.6699 0.8801 0.8801 0.8706 0.8706
0.5408 0.5408 0.4515 0.3670 0.3670 0.1110 0.3057 0.2661 0.2500 0.2500
0.2101 0.1999 0.1739 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.51531124
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407082.19273979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83715205
PAW double counting = 61791.49379434 -60169.71541956
entropy T*S EENTRO = -0.02942924
eigenvalues EBANDS = -2311.80429428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34016317 eV
energy without entropy = -414.31073393 energy(sigma->0) = -414.33035343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13611
total energy-change (2. order) :-0.1030010E+01 (-0.2718852E-01)
number of electron 674.0000010 magnetization 8.5096622
augmentation part 200.1205017 magnetization 6.3249344
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.029010 electrons x Angstroem
Tr[quadrupol] -14257.460798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.094847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51231E+00 rms(broyden)= 0.51229E+00
rms(prec ) = 0.51896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
15.1674 2.1917 2.1917 1.9450 1.6243 1.6243 0.9013 0.9013 0.8565 0.8565
0.5409 0.5317 0.5317 0.3914 0.3914 0.1110 0.3368 0.2798 0.2530 0.2562
0.2562 0.2104 0.1999 0.1737 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55751184
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407041.68659090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54203652
PAW double counting = 61725.29309474 -60103.58946511
entropy T*S EENTRO = 0.00744319
eigenvalues EBANDS = -2353.04966595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37017360 eV
energy without entropy = -415.37761679 energy(sigma->0) = -415.37265466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11732
total energy-change (2. order) :-0.7059924E+00 (-0.9226638E-02)
number of electron 674.0000010 magnetization 7.4955144
augmentation part 200.1446077 magnetization 6.0799140
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.009275 electrons x Angstroem
Tr[quadrupol] -14256.927547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.294682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33068E+00 rms(broyden)= 0.33067E+00
rms(prec ) = 0.34227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
15.5787 2.1958 2.1958 1.9173 1.6375 1.6375 0.9080 0.9080 0.8380 0.8380
0.5409 0.5409 0.4703 0.3563 0.3563 0.1110 0.3549 0.3549 0.2983 0.2683
0.2531 0.2445 0.2101 0.1999 0.1739 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35769825
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407018.70617702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68912448
PAW double counting = 61697.47952543 -60075.87815650
entropy T*S EENTRO = 0.01441255
eigenvalues EBANDS = -2376.58805526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07616599 eV
energy without entropy = -416.09057854 energy(sigma->0) = -416.08097017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10370
total energy-change (2. order) :-0.1107772E+00 (-0.1550007E-02)
number of electron 674.0000010 magnetization 8.4534962
augmentation part 200.1567481 magnetization 7.1930185
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.004939 electrons x Angstroem
Tr[quadrupol] -14256.725025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.142179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27743E+00 rms(broyden)= 0.27743E+00
rms(prec ) = 0.28954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
15.3549 2.2908 2.2908 1.8207 1.7270 1.7270 0.8958 0.8958 0.8287 0.8287
0.6360 0.6360 0.5767 0.5767 0.4325 0.3676 0.3676 0.1110 0.2991 0.2654
0.2525 0.2518 0.1738 0.2100 0.1999 0.2031 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51020302
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407010.79384000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.52532687
PAW double counting = 61701.31830011 -60079.81298035
entropy T*S EENTRO = 0.01195197
eigenvalues EBANDS = -2384.50136687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18694317 eV
energy without entropy = -416.19889514 energy(sigma->0) = -416.19092716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10539
total energy-change (2. order) :-0.6880422E-01 (-0.1309674E-02)
number of electron 674.0000010 magnetization 7.5868153
augmentation part 200.1630026 magnetization 6.2297450
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.009975 electrons x Angstroem
Tr[quadrupol] -14256.560959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.257411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28920E+00 rms(broyden)= 0.28919E+00
rms(prec ) = 0.29996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
17.0464 2.4344 2.4344 2.0515 2.0515 1.4843 0.9752 0.9752 0.8906 0.8906
0.8247 0.8247 0.5669 0.5256 0.5256 0.3852 0.3852 0.1110 0.3481 0.2924
0.2608 0.2528 0.2528 0.2103 0.1999 0.1921 0.1738 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39496951
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -407005.81898494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43743834
PAW double counting = 61729.69345037 -60108.35089294
entropy T*S EENTRO = 0.01386936
eigenvalues EBANDS = -2389.18105918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25574740 eV
energy without entropy = -416.26961676 energy(sigma->0) = -416.26037052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12089
total energy-change (2. order) :-0.3262425E+00 (-0.4780934E-02)
number of electron 674.0000010 magnetization 3.9304256
augmentation part 200.1862822 magnetization 2.7324816
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.020881 electrons x Angstroem
Tr[quadrupol] -14255.725232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -0.414232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24918E+00 rms(broyden)= 0.24918E+00
rms(prec ) = 0.26258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
19.4818 2.2431 2.2431 2.2268 2.2268 1.3979 1.0894 1.0894 0.9128 0.9128
0.8035 0.8035 0.5866 0.5635 0.5635 0.3971 0.3971 0.1110 0.3554 0.3201
0.2835 0.2617 0.2519 0.2519 0.2102 0.1999 0.1923 0.1734 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23813886
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406976.13025489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93189318
PAW double counting = 61779.10752103 -60158.21555198
entropy T*S EENTRO = 0.01164673
eigenvalues EBANDS = -2418.08084492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58198992 eV
energy without entropy = -416.59363664 energy(sigma->0) = -416.58587216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12148
total energy-change (2. order) :-0.2887332E+00 (-0.5179207E-02)
number of electron 674.0000010 magnetization 1.9387342
augmentation part 200.2251290 magnetization 1.3354143
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.030751 electrons x Angstroem
Tr[quadrupol] -14254.780582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -0.151295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13224E+00 rms(broyden)= 0.13224E+00
rms(prec ) = 0.15084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
21.0052 2.3403 2.3403 2.1002 2.1002 1.3930 1.2136 1.2136 0.9458 0.9458
0.7988 0.7988 0.5845 0.5845 0.5930 0.5259 0.1110 0.4253 0.3635 0.3635
0.2991 0.2669 0.2557 0.2557 0.2474 0.2102 0.1999 0.1923 0.1739 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50106056
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406941.42441296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41421139
PAW double counting = 61775.27374903 -60154.57793220
entropy T*S EENTRO = 0.00270790
eigenvalues EBANDS = -2452.61556889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87072311 eV
energy without entropy = -416.87343101 energy(sigma->0) = -416.87162574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11067
total energy-change (2. order) :-0.1545830E+00 (-0.1972466E-02)
number of electron 674.0000010 magnetization 1.2611510
augmentation part 200.2383583 magnetization 1.0865052
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.005793 electrons x Angstroem
Tr[quadrupol] -14254.224208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.253177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15410E+00 rms(broyden)= 0.15410E+00
rms(prec ) = 0.18566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
21.2869 2.3832 2.3832 2.0753 2.0753 1.3897 1.2794 1.2794 0.9414 0.9414
0.7968 0.7968 0.6206 0.6206 0.5075 0.5075 0.4787 0.3672 0.3672 0.1110
0.3094 0.2754 0.2580 0.2580 0.2461 0.1999 0.2102 0.2203 0.1922 0.1740
0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90555955
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406921.13777326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16273215
PAW double counting = 61763.18380791 -60142.42699984
entropy T*S EENTRO = 0.00028788
eigenvalues EBANDS = -2473.26838260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02530615 eV
energy without entropy = -417.02559403 energy(sigma->0) = -417.02540211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10539
total energy-change (2. order) :-0.9068819E-02 (-0.7478476E-03)
number of electron 674.0000010 magnetization 1.2711613
augmentation part 200.2419332 magnetization 1.2523503
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.024291 electrons x Angstroem
Tr[quadrupol] -14253.877221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 1.496535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12344E+00 rms(broyden)= 0.12344E+00
rms(prec ) = 0.14955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
21.4145 2.4205 2.4205 2.0492 2.0492 1.4580 1.4580 1.3544 0.9125 0.9125
0.8057 0.8057 0.7252 0.6709 0.5904 0.5465 0.5465 0.3844 0.3725 0.3725
0.1110 0.3007 0.2715 0.2616 0.2518 0.2518 0.2102 0.1999 0.1923 0.1750
0.1731 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14890113
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406909.89839883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11611926
PAW double counting = 61757.84023689 -60136.95803354
entropy T*S EENTRO = -0.00016645
eigenvalues EBANDS = -2485.83849549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03437497 eV
energy without entropy = -417.03420851 energy(sigma->0) = -417.03431948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10699
total energy-change (2. order) :-0.9889019E-01 (-0.5706551E-03)
number of electron 674.0000010 magnetization 0.9660594
augmentation part 200.2316638 magnetization 0.9559774
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.007421 electrons x Angstroem
Tr[quadrupol] -14253.527252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.501513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66432E-01 rms(broyden)= 0.66428E-01
rms(prec ) = 0.67984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
22.2307 2.7338 2.7338 2.0281 2.0281 1.5990 1.5990 1.1014 0.9026 0.9026
0.9040 0.9040 0.8968 0.6389 0.6389 0.5817 0.5817 0.1110 0.3937 0.3937
0.3688 0.3418 0.3015 0.2632 0.2632 0.2507 0.2507 0.2102 0.1999 0.1923
0.1740 0.1734 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15389416
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406902.75037823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01972160
PAW double counting = 61755.76625741 -60134.69128263
entropy T*S EENTRO = -0.00035499
eigenvalues EBANDS = -2492.18658455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13326516 eV
energy without entropy = -417.13291017 energy(sigma->0) = -417.13314683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11354
total energy-change (2. order) :-0.1702371E+00 (-0.8061061E-03)
number of electron 674.0000010 magnetization 0.5926133
augmentation part 200.2208828 magnetization 0.6636036
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.015631 electrons x Angstroem
Tr[quadrupol] -14253.009916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.056311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73406E-01 rms(broyden)= 0.73403E-01
rms(prec ) = 0.88632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
22.7967 2.8335 2.8335 2.0338 2.0338 1.6541 1.6541 0.9719 0.9719 1.0247
0.8926 0.8926 0.8811 0.6506 0.6506 0.5943 0.5943 0.4418 0.4418 0.1110
0.3682 0.3682 0.3332 0.3013 0.2633 0.2633 0.2506 0.2506 0.2102 0.1999
0.1923 0.1740 0.1733 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59606511
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406890.54149513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83058879
PAW double counting = 61757.80404130 -60136.58796713
entropy T*S EENTRO = -0.00061823
eigenvalues EBANDS = -2502.95957905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30350226 eV
energy without entropy = -417.30288403 energy(sigma->0) = -417.30329619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) : 0.2715658E-01 (-0.2592526E-03)
number of electron 674.0000010 magnetization 0.2139188
augmentation part 200.2231856 magnetization 0.3651059
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.010755 electrons x Angstroem
Tr[quadrupol] -14252.792754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.726804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61992E-01 rms(broyden)= 0.61991E-01
rms(prec ) = 0.64362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
23.3063 3.0188 2.0394 2.0394 2.3434 1.9759 1.9759 1.0373 1.0373 1.0016
0.8594 0.8594 0.8478 0.7823 0.7823 0.6255 0.5524 0.5524 0.4505 0.1110
0.4094 0.3624 0.3624 0.3047 0.2734 0.2647 0.2532 0.2532 0.2498 0.2102
0.1999 0.1923 0.1740 0.1733 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92557556
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406883.28866457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82260214
PAW double counting = 61757.54751173 -60136.33234049
entropy T*S EENTRO = -0.00032068
eigenvalues EBANDS = -2510.50617145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27634568 eV
energy without entropy = -417.27602500 energy(sigma->0) = -417.27623879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.5615207E-01 (-0.2858901E-03)
number of electron 674.0000010 magnetization 0.0249440
augmentation part 200.2278930 magnetization 0.2327301
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.016566 electrons x Angstroem
Tr[quadrupol] -14252.488024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.070019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53653E-01 rms(broyden)= 0.53653E-01
rms(prec ) = 0.55255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4252
23.4458 3.2849 2.3489 2.3489 2.0444 2.0444 1.5815 1.1386 1.1386 1.0130
1.0130 0.8251 0.8251 0.7829 0.7829 0.6692 0.5595 0.5595 0.5594 0.1110
0.4210 0.3801 0.3801 0.3494 0.3045 0.2663 0.2663 0.2508 0.2508 0.2479
0.2102 0.1999 0.1923 0.1740 0.1733 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58235629
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406873.88924481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74774935
PAW double counting = 61746.66305898 -60125.34147664
entropy T*S EENTRO = 0.00014779
eigenvalues EBANDS = -2519.65055079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33249775 eV
energy without entropy = -417.33264554 energy(sigma->0) = -417.33254702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.2858738E-01 (-0.2551964E-03)
number of electron 674.0000010 magnetization -0.3891988
augmentation part 200.2232227 magnetization -0.1677708
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.036070 electrons x Angstroem
Tr[quadrupol] -14252.246945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -2.222258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54694E-01 rms(broyden)= 0.54692E-01
rms(prec ) = 0.65063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
23.7892 4.2992 2.4274 2.4274 2.0494 2.0494 1.5354 1.5354 1.3960 0.9743
0.9743 0.8597 0.8597 0.7926 0.7926 0.6388 0.6388 0.5542 0.5542 0.4551
0.1110 0.4061 0.3690 0.3690 0.3353 0.3027 0.2648 0.2648 0.2513 0.2513
0.2440 0.2102 0.1999 0.1923 0.1740 0.1733 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.43008699
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406868.45168225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73595615
PAW double counting = 61737.38162381 -60115.92038147
entropy T*S EENTRO = 0.00034456
eigenvalues EBANDS = -2524.09249499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36108513 eV
energy without entropy = -417.36142969 energy(sigma->0) = -417.36119998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12280
total energy-change (2. order) :-0.5866068E-01 (-0.7983015E-03)
number of electron 674.0000010 magnetization -0.3339892
augmentation part 200.2220847 magnetization -0.0913278
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.055321 electrons x Angstroem
Tr[quadrupol] -14251.842011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -3.078124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46280E-01 rms(broyden)= 0.46279E-01
rms(prec ) = 0.52684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
23.9399 5.5634 2.3528 2.3528 2.0406 2.0406 1.8691 1.4500 1.4500 0.9990
0.9990 0.8471 0.8471 0.7955 0.7955 0.6940 0.6940 0.6152 0.5503 0.5503
0.4204 0.4204 0.1110 0.3643 0.3643 0.3182 0.3004 0.2646 0.2646 0.2514
0.2514 0.2439 0.2102 0.1999 0.1923 0.1740 0.1733 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57416948
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406856.61410432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66101886
PAW double counting = 61736.95046325 -60115.48812563
entropy T*S EENTRO = 0.00079394
eigenvalues EBANDS = -2535.05942347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41974581 eV
energy without entropy = -417.42053976 energy(sigma->0) = -417.42001046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12328
total energy-change (2. order) :-0.1053502E+00 (-0.7487297E-03)
number of electron 674.0000010 magnetization -0.1278385
augmentation part 200.2289796 magnetization 0.0557158
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.067978 electrons x Angstroem
Tr[quadrupol] -14251.611449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -3.376774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29266E-01 rms(broyden)= 0.29264E-01
rms(prec ) = 0.30725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4944
23.8767 6.6091 2.5878 2.5878 2.0362 2.0362 2.1201 1.3537 1.3537 1.0251
1.0251 0.8409 0.8409 0.8073 0.8073 0.7776 0.7776 0.6620 0.5530 0.5530
0.4396 0.4291 0.1110 0.3679 0.3679 0.3428 0.3055 0.2982 0.2644 0.2644
0.2514 0.2514 0.2436 0.2102 0.1999 0.1923 0.1740 0.1733 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27547377
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406848.83619564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52354269
PAW double counting = 61747.38366815 -60126.06488064
entropy T*S EENTRO = 0.00041038
eigenvalues EBANDS = -2542.36257679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52509602 eV
energy without entropy = -417.52550640 energy(sigma->0) = -417.52523281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11638
total energy-change (2. order) :-0.1126037E+00 (-0.4035056E-03)
number of electron 674.0000010 magnetization 0.0348202
augmentation part 200.2323766 magnetization 0.1335803
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.080572 electrons x Angstroem
Tr[quadrupol] -14251.514290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction -3.761966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23726E-01 rms(broyden)= 0.23725E-01
rms(prec ) = 0.25603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
23.6804 7.3970 2.7964 2.7964 2.0372 2.0372 2.1392 1.4381 1.4381 1.0237
1.0237 0.8480 0.8480 0.8202 0.8202 0.8119 0.8119 0.6535 0.5531 0.5531
0.5065 0.4483 0.1110 0.4069 0.3678 0.3678 0.3304 0.3027 0.1999 0.2102
0.2769 0.2641 0.2641 0.2514 0.2514 0.2437 0.1923 0.1740 0.1733 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.89022722
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406845.98800321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40199281
PAW double counting = 61754.98507186 -60133.77130689
entropy T*S EENTRO = -0.00004792
eigenvalues EBANDS = -2544.71109568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63769972 eV
energy without entropy = -417.63765180 energy(sigma->0) = -417.63768374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10805
total energy-change (2. order) :-0.4476760E-01 (-0.9889726E-04)
number of electron 674.0000010 magnetization 0.1484126
augmentation part 200.2304569 magnetization 0.1856718
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.089842 electrons x Angstroem
Tr[quadrupol] -14251.524395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction -3.926723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19432E-01 rms(broyden)= 0.19431E-01
rms(prec ) = 0.20560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
23.5521 8.5295 2.9213 2.9213 2.0387 2.0387 1.9629 1.9629 1.3158 0.9948
0.9948 0.9535 0.9535 0.8382 0.8382 0.7589 0.7589 0.6838 0.6203 0.5484
0.5484 0.5065 0.1110 0.4145 0.3978 0.3669 0.3669 0.3187 0.3003 0.2653
0.2653 0.2518 0.2518 0.2508 0.2429 0.2102 0.1999 0.1923 0.1740 0.1733
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.72542404
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406846.53198881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36714030
PAW double counting = 61756.11306178 -60134.91700436
entropy T*S EENTRO = -0.00022573
eigenvalues EBANDS = -2543.99433660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68246731 eV
energy without entropy = -417.68224158 energy(sigma->0) = -417.68239207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10874
total energy-change (2. order) :-0.4933787E-01 (-0.6981862E-04)
number of electron 674.0000010 magnetization 0.1294045
augmentation part 200.2277937 magnetization 0.1164240
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.096269 electrons x Angstroem
Tr[quadrupol] -14251.540473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction -3.920423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17578E-01 rms(broyden)= 0.17578E-01
rms(prec ) = 0.18921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
23.5786 9.6693 2.8481 2.8481 2.1753 2.1753 2.0386 2.0386 1.0117 1.0117
1.1063 0.9735 0.9735 0.8313 0.8313 0.9258 0.7634 0.7634 0.6537 0.6537
0.5458 0.5458 0.4571 0.4156 0.1110 0.3691 0.3691 0.3440 0.3037 0.3037
0.1999 0.2102 0.2646 0.2646 0.2512 0.2512 0.2480 0.2426 0.1923 0.1740
0.1733 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73168910
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406847.31994195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33312097
PAW double counting = 61753.49202125 -60132.27299273
entropy T*S EENTRO = -0.00032668
eigenvalues EBANDS = -2543.25083721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73180518 eV
energy without entropy = -417.73147850 energy(sigma->0) = -417.73169629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11004
total energy-change (2. order) :-0.4525786E-01 (-0.4900102E-04)
number of electron 674.0000010 magnetization 0.0543237
augmentation part 200.2262722 magnetization 0.0317039
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.100484 electrons x Angstroem
Tr[quadrupol] -14251.539153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000295 eV
added-field ion interaction -3.792255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11722E-01 rms(broyden)= 0.11721E-01
rms(prec ) = 0.12639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
23.6721 10.6415 2.7576 2.7576 2.3083 2.3083 2.0378 2.0378 1.2051 1.2051
1.0362 1.0362 0.9283 0.9283 0.8317 0.8317 0.8093 0.7332 0.7332 0.6277
0.5485 0.5485 0.4785 0.1110 0.4264 0.3999 0.3665 0.3665 0.3269 0.3011
0.3011 0.1999 0.2102 0.2646 0.2646 0.2513 0.2513 0.2460 0.2415 0.1923
0.1740 0.1733 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85983258
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406847.33200110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29965898
PAW double counting = 61749.01870140 -60127.75338789
entropy T*S EENTRO = -0.00029786
eigenvalues EBANDS = -2543.42503122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77706304 eV
energy without entropy = -417.77676518 energy(sigma->0) = -417.77696376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10637
total energy-change (2. order) :-0.1519565E-01 (-0.2023534E-04)
number of electron 674.0000010 magnetization -0.0068469
augmentation part 200.2258669 magnetization -0.0156831
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.104825 electrons x Angstroem
Tr[quadrupol] -14251.555170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000321 eV
added-field ion interaction -3.330578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58026E-02 rms(broyden)= 0.58023E-02
rms(prec ) = 0.65701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
23.8143 11.1782 2.6790 2.6790 2.2999 2.2999 2.0372 2.0372 1.4140 1.0941
1.0334 1.0334 1.0100 1.0100 0.9278 0.8353 0.8353 0.7512 0.7512 0.6047
0.6047 0.5454 0.5454 0.4806 0.1110 0.4113 0.3708 0.3708 0.3563 0.3193
0.3024 0.1999 0.2102 0.2842 0.2644 0.2644 0.2513 0.2513 0.2451 0.2411
0.1923 0.1740 0.1733 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.32148328
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406847.12297701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29002208
PAW double counting = 61746.47464646 -60125.17852386
entropy T*S EENTRO = -0.00020572
eigenvalues EBANDS = -2544.13216599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79225870 eV
energy without entropy = -417.79205298 energy(sigma->0) = -417.79219013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8859
total energy-change (2. order) :-0.3266536E-02 (-0.6977022E-05)
number of electron 674.0000010 magnetization -0.0430081
augmentation part 200.2256794 magnetization -0.0378975
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.106766 electrons x Angstroem
Tr[quadrupol] -14251.567020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction -3.073691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44129E-02 rms(broyden)= 0.44127E-02
rms(prec ) = 0.50612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
23.7344 11.2160 2.0105 2.0105 2.5208 2.2778 2.2778 1.5475 1.5475 1.0951
1.0951 0.9014 0.9014 0.7177 0.7177 0.5485 0.5485 0.6021 0.6021 0.5758
0.1292 0.4196 0.3767 0.3767 0.3492 0.3364 0.3132 0.1650 0.1742 0.1733
0.1923 0.2002 0.2112 0.2992 0.2760 0.2680 0.2535 0.2515 0.2410 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57835869
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406847.06598901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28791750
PAW double counting = 61746.15370903 -60124.85186575
entropy T*S EENTRO = -0.00018248
eigenvalues EBANDS = -2544.45293529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79552523 eV
energy without entropy = -417.79534275 energy(sigma->0) = -417.79546440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9022
total energy-change (2. order) :-0.1322943E-02 (-0.5775736E-05)
number of electron 674.0000010 magnetization -0.0582036
augmentation part 200.2246784 magnetization -0.0436580
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.108308 electrons x Angstroem
Tr[quadrupol] -14251.592975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -2.794934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43863E-02 rms(broyden)= 0.43860E-02
rms(prec ) = 0.47060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5618
23.8555 11.4281 2.6471 2.0055 2.0055 2.1275 2.1275 1.9086 1.6538 1.0929
1.0929 0.9385 0.9385 0.7052 0.7052 0.6851 0.6851 0.5720 0.5720 0.5794
0.5381 0.1166 0.3841 0.3841 0.3655 0.3434 0.3284 0.1650 0.1740 0.1733
0.1923 0.1999 0.2112 0.3031 0.3031 0.2674 0.2674 0.2528 0.2522 0.2450
0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85710552
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406847.58892169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29340822
PAW double counting = 61744.52874868 -60123.20255415
entropy T*S EENTRO = -0.00008877
eigenvalues EBANDS = -2544.24000806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79684818 eV
energy without entropy = -417.79675940 energy(sigma->0) = -417.79681858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7313
total energy-change (2. order) :-0.7091600E-03 (-0.2012247E-05)
number of electron 674.0000010 magnetization -0.0496122
augmentation part 200.2245840 magnetization -0.0315960
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.110018 electrons x Angstroem
Tr[quadrupol] -14251.619167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -2.510797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33329E-02 rms(broyden)= 0.33328E-02
rms(prec ) = 0.35639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
23.8666 11.5504 2.6360 1.9719 1.9719 2.1399 2.1399 1.9195 1.4693 1.2131
0.9799 0.9799 1.0566 1.0566 0.7156 0.7156 0.5753 0.5753 0.6205 0.5727
0.5727 0.4522 0.1159 0.3986 0.3673 0.3673 0.3380 0.3271 0.3071 0.2993
0.1650 0.1740 0.1733 0.1923 0.2000 0.2113 0.2680 0.2625 0.2536 0.2516
0.2448 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.14123176
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406848.03867255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29412042
PAW double counting = 61745.15071418 -60123.82892990
entropy T*S EENTRO = -0.00010321
eigenvalues EBANDS = -2544.07138010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79755734 eV
energy without entropy = -417.79745412 energy(sigma->0) = -417.79752293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6864
total energy-change (2. order) :-0.3907180E-03 (-0.1123207E-05)
number of electron 674.0000010 magnetization -0.0327316
augmentation part 200.2244968 magnetization -0.0171703
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.111337 electrons x Angstroem
Tr[quadrupol] -14251.646690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction -2.208712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23074E-02 rms(broyden)= 0.23072E-02
rms(prec ) = 0.24068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
23.8291 11.6592 2.5939 2.5939 1.9667 1.9667 2.1633 1.7544 1.6217 1.6217
1.0856 1.0856 0.9457 0.9457 0.7196 0.7196 0.6651 0.5686 0.5686 0.5810
0.5810 0.5708 0.1151 0.4016 0.3735 0.3735 0.3445 0.3321 0.1650 0.1740
0.1733 0.1923 0.2000 0.2113 0.3122 0.3001 0.2872 0.2679 0.2598 0.2537
0.2517 0.2449 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44330862
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406848.52284650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29545482
PAW double counting = 61745.46209760 -60124.14215729
entropy T*S EENTRO = -0.00010917
eigenvalues EBANDS = -2543.88915822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79794805 eV
energy without entropy = -417.79783888 energy(sigma->0) = -417.79791166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6717
total energy-change (2. order) :-0.3445015E-03 (-0.8125176E-06)
number of electron 674.0000010 magnetization -0.0181634
augmentation part 200.2242660 magnetization -0.0069232
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.112633 electrons x Angstroem
Tr[quadrupol] -14251.691019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -1.562314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15317E-02 rms(broyden)= 0.15315E-02
rms(prec ) = 0.16141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
23.7831 11.7116 2.6523 2.6523 1.9809 1.9809 2.2611 1.7321 1.7321 1.7468
1.0979 1.0979 0.9169 0.9169 0.7677 0.7116 0.7116 0.5675 0.5675 0.5886
0.5886 0.5904 0.4626 0.1142 0.3851 0.3734 0.3734 0.3378 0.3310 0.1650
0.1740 0.1733 0.1923 0.1999 0.2114 0.3074 0.3007 0.2728 0.2681 0.2406
0.2447 0.2515 0.2538 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08969812
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406849.00171484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29691260
PAW double counting = 61745.64619465 -60124.32592638
entropy T*S EENTRO = -0.00011384
eigenvalues EBANDS = -2544.05880495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79829256 eV
energy without entropy = -417.79817872 energy(sigma->0) = -417.79825461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6457
total energy-change (2. order) :-0.1675232E-03 (-0.4284661E-06)
number of electron 674.0000010 magnetization -0.0093938
augmentation part 200.2240564 magnetization -0.0021502
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.113350 electrons x Angstroem
Tr[quadrupol] -14251.853353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction 1.471474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91665E-03 rms(broyden)= 0.91637E-03
rms(prec ) = 0.97853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
19.6733 11.2921 2.1616 2.1616 2.6806 2.4410 2.0663 1.5353 1.5353 1.0951
1.0951 0.7219 0.7219 0.6937 0.6937 0.6433 0.5121 0.5121 0.5652 0.5652
0.1132 0.4049 0.3945 0.3822 0.3475 0.1649 0.1735 0.1735 0.1922 0.2104
0.3230 0.3060 0.3016 0.2715 0.2641 0.2565 0.2547 0.2402 0.2469 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12348113
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406849.28202151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29791966
PAW double counting = 61745.62469118 -60124.30327000
entropy T*S EENTRO = -0.00011647
eigenvalues EBANDS = -2546.81460615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79846008 eV
energy without entropy = -417.79834361 energy(sigma->0) = -417.79842126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6022
total energy-change (2. order) :-0.2694526E-04 (-0.2429656E-06)
number of electron 674.0000010 magnetization -0.0097603
augmentation part 200.2239921 magnetization -0.0052971
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.113596 electrons x Angstroem
Tr[quadrupol] -14251.910190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction 2.491449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63581E-03 rms(broyden)= 0.63541E-03
rms(prec ) = 0.69779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
19.6818 11.3524 2.1579 2.1579 2.7215 2.6469 1.9951 1.5517 1.5517 1.5839
0.9177 0.7172 0.7172 0.7991 0.6582 0.6582 0.6409 0.6409 0.5220 0.5220
0.4586 0.1133 0.4142 0.3890 0.3727 0.1649 0.1735 0.1735 0.1922 0.3374
0.2102 0.3154 0.3019 0.3001 0.2699 0.2633 0.2567 0.2542 0.2398 0.2446
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.14345506
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406849.52478594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29871442
PAW double counting = 61745.56175178 -60124.24023556
entropy T*S EENTRO = -0.00012494
eigenvalues EBANDS = -2547.59272392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79848702 eV
energy without entropy = -417.79836209 energy(sigma->0) = -417.79844538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5018
total energy-change (2. order) :-0.3645305E-03 (-0.2279260E-06)
number of electron 674.0000010 magnetization -0.0068649
augmentation part 200.2240153 magnetization -0.0029500
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.114080 electrons x Angstroem
Tr[quadrupol] -14251.913065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction 2.502070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60875E-03 rms(broyden)= 0.60837E-03
rms(prec ) = 0.68280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
19.7006 11.4120 2.1209 2.1209 2.9214 2.6660 2.0903 1.7143 1.5971 1.5971
0.9927 0.9927 0.7301 0.7301 0.7135 0.7135 0.5240 0.5240 0.6360 0.5724
0.5724 0.1131 0.4179 0.4103 0.3846 0.3719 0.1649 0.1735 0.1735 0.1922
0.2097 0.3331 0.3128 0.3012 0.2986 0.2701 0.2637 0.2550 0.2550 0.2398
0.2446 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15407229
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406849.74151525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29896321
PAW double counting = 61745.47883524 -60124.15688860
entropy T*S EENTRO = -0.00011993
eigenvalues EBANDS = -2547.38766060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79885155 eV
energy without entropy = -417.79873163 energy(sigma->0) = -417.79881158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4743
total energy-change (2. order) :-0.2476659E-03 (-0.1945940E-06)
number of electron 674.0000010 magnetization -0.0038846
augmentation part 200.2239630 magnetization -0.0010585
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.114857 electrons x Angstroem
Tr[quadrupol] -14251.914813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000386 eV
added-field ion interaction 2.519119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52100E-03 rms(broyden)= 0.52054E-03
rms(prec ) = 0.62508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
19.9622 11.4764 3.2980 2.1463 2.1463 2.6042 2.1281 1.9186 1.5707 1.5707
1.1322 1.1322 0.7287 0.7287 0.7132 0.7132 0.6355 0.6000 0.6000 0.5202
0.5202 0.4862 0.1086 0.4146 0.4103 0.3852 0.3714 0.1648 0.1734 0.1734
0.1922 0.2087 0.3332 0.3131 0.3016 0.2987 0.2700 0.2637 0.2571 0.2535
0.2399 0.2446 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.17111599
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406849.90203602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29924398
PAW double counting = 61745.47481669 -60124.15298608
entropy T*S EENTRO = -0.00011749
eigenvalues EBANDS = -2547.24459836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79909922 eV
energy without entropy = -417.79898173 energy(sigma->0) = -417.79906006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6021
total energy-change (2. order) :-0.1258910E-03 (-0.3159177E-06)
number of electron 674.0000010 magnetization -0.0029495
augmentation part 200.2238742 magnetization -0.0010872
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.117982 electrons x Angstroem
Tr[quadrupol] -14251.630912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction -3.044563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24745E-02 rms(broyden)= 0.24744E-02
rms(prec ) = 0.36472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
19.9186 11.4964 3.4451 2.1586 2.1586 2.6050 2.1323 2.1323 1.6253 1.6253
1.1192 1.1192 0.7239 0.7239 0.7254 0.7254 0.6844 0.6218 0.6218 0.5342
0.5342 0.0345 0.5505 0.4411 0.4116 0.3905 0.3723 0.1648 0.1735 0.1735
0.1923 0.2098 0.3360 0.3152 0.3152 0.3051 0.2969 0.2703 0.2642 0.2578
0.2533 0.2399 0.2446 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60741296
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406850.04068001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29958923
PAW double counting = 61745.46185401 -60124.14053922
entropy T*S EENTRO = -0.00012880
eigenvalues EBANDS = -2541.54219536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79922511 eV
energy without entropy = -417.79909631 energy(sigma->0) = -417.79918218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4305
total energy-change (2. order) :-0.1614576E-04 (-0.1265407E-06)
number of electron 674.0000010 magnetization -0.0031820
augmentation part 200.2238346 magnetization -0.0015233
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.119932 electrons x Angstroem
Tr[quadrupol] -14251.486284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -5.957564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38031E-02 rms(broyden)= 0.38030E-02
rms(prec ) = 0.56208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
12.2747 3.9562 3.9562 2.9592 2.4993 1.8952 1.8952 1.9453 1.5984 1.0957
0.9286 0.9286 0.6771 0.6771 0.0077 0.7143 0.6735 0.5687 0.5687 0.5810
0.5810 0.5557 0.4167 0.4075 0.3735 0.1647 0.1766 0.1736 0.1924 0.3387
0.3140 0.3031 0.2985 0.2814 0.2703 0.2586 0.2504 0.2392 0.2450 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.69439807
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406850.05741249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29965973
PAW double counting = 61745.47344614 -60124.15218871
entropy T*S EENTRO = -0.00013265
eigenvalues EBANDS = -2538.61247342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79924126 eV
energy without entropy = -417.79910860 energy(sigma->0) = -417.79919704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5812
total energy-change (2. order) :-0.6889815E-04 (-0.2643460E-06)
number of electron 674.0000010 magnetization -0.0032098
augmentation part 200.2237751 magnetization -0.0015501
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.121447 electrons x Angstroem
Tr[quadrupol] -14251.411202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000431 eV
added-field ion interaction -7.482226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57749E-02 rms(broyden)= 0.57748E-02
rms(prec ) = 0.85317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
12.2892 3.9584 3.9584 2.7730 2.7730 2.0394 1.7994 1.7994 1.5302 1.0907
1.0078 1.0078 0.7165 0.7165 0.8201 0.0057 0.6837 0.5524 0.5524 0.5931
0.5931 0.5551 0.4316 0.4165 0.3809 0.3809 0.1646 0.1766 0.1736 0.1924
0.3399 0.3155 0.3011 0.3011 0.2952 0.2702 0.2597 0.2504 0.2392 0.2451
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.16972609
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406850.09779170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29966634
PAW double counting = 61745.45776707 -60124.13659251
entropy T*S EENTRO = -0.00014081
eigenvalues EBANDS = -2537.04740670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79931016 eV
energy without entropy = -417.79916935 energy(sigma->0) = -417.79926322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2668
total energy-change (2. order) :-0.1393455E-05 (-0.1060451E-07)
number of electron 674.0000010 magnetization -0.0032098
augmentation part 200.2237751 magnetization -0.0015501
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.118750 electrons x Angstroem
Tr[quadrupol] -14251.665348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction -2.355778 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29619305
Ewald energy TEWEN = 356944.60482876
-Hartree energ DENC = -406850.11257605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29965248
PAW double counting = 61745.48775121 -60124.16675101
entropy T*S EENTRO = -0.00013522
eigenvalues EBANDS = -2542.15890808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79931155 eV
energy without entropy = -417.79917633 energy(sigma->0) = -417.79926648
--------------------------------------------------------------------------------------------------------
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 -73.8392 2 -73.8407 3 -73.8395 4 -73.8413 5 -73.8277
6 -73.8142 7 -73.8247 8 -73.8306 9 -73.8461 10 -73.8337
11 -73.8489 12 -73.8170 13 -73.8402 14 -73.8441 15 -73.8492
16 -73.8372 17 -74.3694 18 -74.3711 19 -74.3539 20 -74.3446
21 -74.3721 22 -74.3665 23 -74.3521 24 -74.3676 25 -74.3363
26 -74.3619 27 -74.3620 28 -74.3653 29 -74.3731 30 -74.3708
31 -74.3672 32 -74.3306 33 -74.3707 34 -74.3607 35 -74.3753
36 -74.3773 37 -74.3718 38 -74.3677 39 -74.3679 40 -74.3749
41 -74.3477 42 -74.3585 43 -74.3570 44 -74.3466 45 -74.3437
46 -74.3634 47 -74.3947 48 -74.3623 49 -73.8592 50 -73.8721
51 -73.8683 52 -73.8832 53 -74.2473 54 -73.8415 55 -73.8594
56 -73.8762 57 -73.8811 58 -73.8633 59 -73.8688 60 -73.8651
61 -73.8789 62 -73.8380 63 -73.8363 64 -73.8806 65 -39.7784
66 -40.2815 67 -39.6465 68 -40.9124 69 -76.9121 70 -77.3002
71 -76.9309 72 -76.0652 73 -95.0893
E-fermi : -0.1966 XC(G=0): -5.1062 alpha+bet : -5.3873
Fermi energy: -0.1966276861
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6797 1.00000
2 -21.7025 1.00000
3 -21.1061 1.00000
4 -20.7672 1.00000
5 -12.5558 1.00000
6 -9.7974 1.00000
7 -9.7518 1.00000
8 -9.5290 1.00000
9 -8.4488 1.00000
10 -7.9816 1.00000
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12 -7.9587 1.00000
13 -7.9545 1.00000
14 -7.9494 1.00000
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20 -7.0447 1.00000
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22 -7.0219 1.00000
23 -6.9740 1.00000
24 -6.8846 1.00000
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26 -6.8801 1.00000
27 -6.8702 1.00000
28 -6.8644 1.00000
29 -6.8636 1.00000
30 -6.8579 1.00000
31 -6.8543 1.00000
32 -6.6609 1.00000
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35 -6.4042 1.00000
36 -6.1327 1.00000
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38 -6.1220 1.00000
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42 -6.1128 1.00000
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50 -6.0908 1.00000
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52 -6.0127 1.00000
53 -6.0101 1.00000
54 -5.9572 1.00000
55 -5.9535 1.00000
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57 -5.9453 1.00000
58 -5.9426 1.00000
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60 -5.7790 1.00000
61 -5.7670 1.00000
62 -5.7635 1.00000
63 -5.7570 1.00000
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66 -5.6431 1.00000
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70 -5.6230 1.00000
71 -5.6204 1.00000
72 -5.5725 1.00000
73 -5.3088 1.00000
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76 -5.2800 1.00000
77 -5.2764 1.00000
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81 -5.1793 1.00000
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84 -5.1237 1.00000
85 -5.1204 1.00000
86 -5.1143 1.00000
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88 -5.0947 1.00000
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93 -5.0703 1.00000
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180 -3.2004 1.00000
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195 -3.0799 1.00000
196 -3.0693 1.00000
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200 -3.0478 1.00000
201 -3.0256 1.00000
202 -3.0133 1.00000
203 -3.0060 1.00000
204 -3.0018 1.00000
205 -2.9927 1.00000
206 -2.9666 1.00000
207 -2.9422 1.00000
208 -2.9073 1.00000
209 -2.9010 1.00000
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211 -2.8843 1.00000
212 -2.8781 1.00000
213 -2.8696 1.00000
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240 -2.2104 1.00000
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274 -1.5161 1.00000
275 -1.4916 1.00000
276 -1.4793 1.00000
277 -1.4747 1.00000
278 -1.4665 1.00000
279 -1.4513 1.00000
280 -1.4387 1.00000
281 -1.4239 1.00000
282 -1.4227 1.00000
283 -1.4173 1.00000
284 -1.4106 1.00000
285 -1.4041 1.00000
286 -1.3889 1.00000
287 -1.3763 1.00000
288 -1.2709 1.00000
289 -1.2697 1.00000
290 -1.2563 1.00000
291 -1.2515 1.00000
292 -1.2477 1.00000
293 -1.2438 1.00000
294 -1.2302 1.00000
295 -1.1530 1.00000
296 -1.1518 1.00000
297 -1.1397 1.00000
298 -0.9823 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.83449
E6 (eV) : -20.0152
E8 (eV) : -17.8193
% 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 392382.09903392206.54919************ -221.38974 -155.67624 129.22941
Hartree402694.90151402520.18284************ -189.59305 -137.86274 95.67655
E(xc) -2991.73839 -2991.54506 -3009.94052 -0.10815 -0.15495 0.07824
Local ************************813850.41729 410.33131 297.63679 -220.01306
n-local 305.38122 301.81777 244.70921 0.64673 2.17014 2.27112
augment 3338.17430 3338.51867 3448.40307 -0.34812 -1.04766 -0.65588
Kinetic 9880.80791 9861.99429 10144.75437 -0.06692 -3.53698 -5.22873
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.80660 -39.75363 -26.91945 0.02693 0.01936 -0.01308
-------------------------------------------------------------------------------------
Total -65.34991 -67.51227 -1.68023 -0.50101 1.54771 1.34457
in kB -33.85498 -34.97521 -0.87046 -0.25955 0.80180 0.69657
external pressure = -23.23 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.510E-01 -.586E+00 0.288E+04 0.360E-01 0.574E+00 -.288E+04 0.130E-01 0.145E-01 -.105E+01 0.399E-03 -.994E-03 -.916E-01
0.368E+00 0.657E+00 0.288E+04 -.378E+00 -.638E+00 -.288E+04 0.915E-02 -.159E-01 -.982E+00 0.632E-03 0.114E-02 -.929E-01
0.152E+01 -.570E+00 0.288E+04 -.148E+01 0.552E+00 -.288E+04 -.402E-01 0.225E-01 -.102E+01 0.212E-02 -.426E-03 -.934E-01
0.148E+01 0.124E+01 0.287E+04 -.148E+01 -.120E+01 -.287E+04 -.100E-02 -.419E-01 -.102E+01 0.433E-03 0.295E-02 -.939E-01
-.422E+00 -.667E+00 0.288E+04 0.391E+00 0.640E+00 -.288E+04 0.311E-01 0.312E-01 -.105E+01 -.107E-02 -.129E-02 -.905E-01
0.704E+00 0.300E+01 0.288E+04 -.694E+00 -.289E+01 -.288E+04 -.960E-02 -.107E+00 -.103E+01 0.400E-03 0.170E-02 -.911E-01
0.163E+01 -.396E+00 0.288E+04 -.156E+01 0.368E+00 -.288E+04 -.793E-01 0.341E-01 -.104E+01 0.201E-02 -.135E-02 -.908E-01
0.220E+00 0.853E+00 0.288E+04 -.245E+00 -.838E+00 -.288E+04 0.281E-01 -.127E-01 -.104E+01 -.763E-03 0.681E-03 -.915E-01
-.566E+00 0.545E+00 0.287E+04 0.597E+00 -.522E+00 -.287E+04 -.234E-01 -.266E-01 -.104E+01 -.472E-03 0.231E-02 -.946E-01
-.148E+01 -.148E+01 0.288E+04 0.145E+01 0.146E+01 -.288E+04 0.332E-01 0.322E-01 -.103E+01 -.193E-02 -.924E-03 -.937E-01
-.125E+01 -.404E-01 0.288E+04 0.124E+01 0.381E-01 -.288E+04 0.105E-01 0.638E-02 -.986E+00 -.590E-03 0.720E-03 -.943E-01
0.320E-01 -.109E+01 0.288E+04 -.199E-01 0.110E+01 -.288E+04 -.874E-02 -.135E-01 -.928E+00 -.580E-03 -.156E-03 -.950E-01
0.455E-01 0.102E+01 0.288E+04 -.868E-02 -.999E+00 -.288E+04 -.395E-01 -.144E-01 -.105E+01 0.706E-03 0.167E-03 -.929E-01
0.120E+00 -.622E+00 0.288E+04 -.938E-01 0.645E+00 -.288E+04 -.249E-01 -.139E-01 -.104E+01 0.884E-03 -.201E-02 -.938E-01
-.978E+00 0.195E+00 0.288E+04 0.961E+00 -.185E+00 -.288E+04 0.213E-01 -.754E-02 -.988E+00 -.349E-03 -.588E-03 -.941E-01
-.113E+01 -.131E+01 0.288E+04 0.110E+01 0.131E+01 -.288E+04 0.449E-01 0.126E-01 -.103E+01 -.180E-02 -.191E-02 -.933E-01
0.323E+00 -.127E+01 0.107E+04 -.311E+00 0.129E+01 -.107E+04 -.128E-01 -.198E-01 -.423E+00 -.220E-02 -.273E-02 -.307E+00
-.123E+01 0.927E-02 0.108E+04 0.123E+01 -.334E-03 -.108E+04 -.189E-01 -.937E-02 -.452E+00 -.113E-03 -.252E-02 -.305E+00
-.199E+01 -.150E+01 0.108E+04 0.196E+01 0.156E+01 -.108E+04 0.355E-01 -.560E-01 -.410E+00 0.103E-02 -.208E-02 -.305E+00
0.378E+01 0.344E+00 0.108E+04 -.374E+01 -.312E+00 -.108E+04 -.632E-01 -.342E-01 -.407E+00 -.341E-02 -.240E-02 -.306E+00
-.904E-01 0.161E+01 0.107E+04 0.784E-01 -.160E+01 -.107E+04 0.117E-01 -.126E-01 -.414E+00 -.100E-02 -.364E-03 -.308E+00
0.313E+01 0.364E+01 0.108E+04 -.311E+01 -.363E+01 -.107E+04 -.402E-01 -.222E-01 -.437E+00 -.256E-02 0.161E-03 -.308E+00
0.138E+01 -.616E+00 0.108E+04 -.138E+01 0.634E+00 -.107E+04 -.243E-02 -.328E-01 -.364E+00 -.761E-03 0.167E-02 -.306E+00
0.167E+01 0.244E+01 0.108E+04 -.163E+01 -.247E+01 -.108E+04 -.640E-01 0.119E-01 -.422E+00 -.211E-02 0.178E-02 -.306E+00
-.352E+01 -.914E-02 0.108E+04 0.346E+01 0.844E-01 -.108E+04 0.763E-01 -.733E-01 -.476E+00 0.355E-02 -.123E-02 -.304E+00
-.939E+00 -.644E+01 0.107E+04 0.929E+00 0.644E+01 -.107E+04 0.155E-01 0.125E-01 -.412E+00 0.222E-02 0.400E-03 -.305E+00
0.113E+01 0.617E+00 0.108E+04 -.113E+01 -.611E+00 -.108E+04 0.878E-02 -.644E-02 -.427E+00 -.384E-04 -.161E-02 -.305E+00
0.244E+01 -.571E+01 0.107E+04 -.240E+01 0.572E+01 -.107E+04 -.434E-01 0.577E-02 -.399E+00 -.104E-02 -.247E-03 -.306E+00
-.289E+01 0.359E+01 0.108E+04 0.289E+01 -.358E+01 -.108E+04 0.774E-02 -.289E-01 -.453E+00 0.297E-02 0.234E-02 -.306E+00
-.118E+01 0.761E+00 0.107E+04 0.118E+01 -.785E+00 -.107E+04 0.468E-02 0.248E-01 -.445E+00 0.814E-03 0.203E-02 -.308E+00
-.173E+01 0.469E+01 0.108E+04 0.168E+01 -.468E+01 -.108E+04 0.738E-01 -.294E-01 -.442E+00 0.170E-02 0.628E-03 -.307E+00
-.120E-01 -.129E+01 0.107E+04 0.353E-01 0.116E+01 -.106E+04 -.231E-01 0.117E+00 -.477E+00 0.957E-03 0.404E-02 -.307E+00
0.126E+02 0.186E+02 -.740E+03 -.126E+02 -.185E+02 0.740E+03 -.507E-01 -.621E-01 0.288E+00 0.101E-02 0.217E-02 -.308E+00
0.185E+02 -.307E+01 -.742E+03 -.184E+02 0.312E+01 0.742E+03 -.957E-01 -.683E-01 0.256E+00 0.554E-04 -.134E-02 -.308E+00
0.916E+01 0.102E+02 -.754E+03 -.923E+01 -.102E+02 0.754E+03 0.263E-01 -.480E-01 0.442E+00 -.355E-02 0.802E-03 -.311E+00
0.740E-02 -.318E+01 -.754E+03 -.299E-01 0.312E+01 0.754E+03 0.580E-02 0.547E-01 0.437E+00 -.311E-02 -.329E-02 -.310E+00
0.435E+01 0.156E+02 -.760E+03 -.431E+01 -.156E+02 0.760E+03 -.375E-01 -.236E-01 0.392E+00 0.120E-02 0.132E-02 -.308E+00
-.524E+01 -.768E+01 -.765E+03 0.521E+01 0.766E+01 0.765E+03 0.393E-01 0.288E-01 0.403E+00 -.208E-02 -.336E-02 -.308E+00
0.350E+01 0.499E+01 -.767E+03 -.352E+01 -.501E+01 0.767E+03 0.218E-01 0.173E-01 0.421E+00 -.198E-02 -.380E-03 -.309E+00
0.743E+01 -.570E+01 -.761E+03 -.740E+01 0.573E+01 0.761E+03 -.408E-01 -.293E-01 0.346E+00 -.151E-03 -.100E-02 -.308E+00
-.168E+02 -.920E+01 -.740E+03 0.168E+02 0.913E+01 0.740E+03 0.179E-01 0.911E-01 0.425E+00 -.319E-03 -.242E-02 -.306E+00
-.815E+01 0.162E+02 -.732E+03 0.823E+01 -.162E+02 0.732E+03 -.664E-01 -.835E-01 0.474E+00 0.371E-02 0.299E-02 -.307E+00
-.215E+01 -.753E+01 -.739E+03 0.198E+01 0.768E+01 0.739E+03 0.167E+00 -.182E+00 0.575E-01 0.342E-02 -.504E-03 -.304E+00
-.133E+02 0.755E+01 -.760E+03 0.132E+02 -.754E+01 0.760E+03 0.466E-01 -.266E-01 0.336E+00 -.120E-02 0.182E-02 -.308E+00
-.684E+01 -.192E+02 -.752E+03 0.684E+01 0.192E+02 0.752E+03 0.859E-02 0.189E-01 0.386E+00 0.288E-03 -.297E-02 -.307E+00
-.318E+01 -.165E+01 -.764E+03 0.311E+01 0.166E+01 0.764E+03 0.522E-01 -.364E-01 0.471E+00 -.125E-02 0.210E-02 -.310E+00
0.509E+01 -.239E+02 -.777E+03 -.505E+01 0.235E+02 0.777E+03 -.474E-01 0.412E+00 -.137E+00 0.193E-02 -.256E-04 -.305E+00
-.464E+01 0.814E+01 -.755E+03 0.470E+01 -.812E+01 0.755E+03 -.459E-01 -.491E-01 0.495E+00 0.203E-02 0.381E-02 -.309E+00
0.268E+02 0.625E+02 -.243E+04 -.265E+02 -.629E+02 0.243E+04 -.327E+00 0.335E+00 0.115E+01 0.376E-02 0.280E-02 -.968E-01
0.367E+02 0.631E+02 -.260E+04 -.367E+02 -.632E+02 0.260E+04 -.473E-01 0.251E-01 0.106E+01 0.829E-03 0.101E-02 -.952E-01
0.782E+02 0.509E+02 -.253E+04 -.785E+02 -.516E+02 0.253E+04 0.280E+00 0.651E+00 0.134E+01 -.180E-03 0.135E-02 -.999E-01
-.591E+01 0.837E+02 -.256E+04 0.590E+01 -.836E+02 0.256E+04 0.243E-01 -.539E-01 0.767E+00 0.280E-02 0.334E-02 -.948E-01
0.367E+02 -.800E+02 -.242E+04 -.364E+02 0.804E+02 0.241E+04 -.309E+00 -.303E+00 0.194E+01 0.299E-02 -.482E-03 -.897E-01
0.193E+02 -.252E+02 -.260E+04 -.194E+02 0.256E+02 0.260E+04 0.975E-01 -.334E+00 0.102E+01 0.147E-02 0.766E-03 -.955E-01
0.530E+02 -.177E+02 -.258E+04 -.537E+02 0.178E+02 0.258E+04 0.587E+00 -.869E-01 0.137E+01 -.277E-03 -.155E-02 -.985E-01
0.846E+01 0.832E+01 -.263E+04 -.850E+01 -.825E+01 0.263E+04 0.315E-01 -.620E-01 0.101E+01 -.940E-04 -.628E-03 -.951E-01
0.899E+01 0.117E+02 -.263E+04 -.897E+01 -.118E+02 0.263E+04 -.498E-01 -.184E-01 0.999E+00 -.262E-02 0.689E-03 -.957E-01
-.209E+02 0.128E+02 -.261E+04 0.208E+02 -.128E+02 0.261E+04 0.712E-01 0.231E-01 0.996E+00 -.415E-02 -.668E-03 -.971E-01
-.391E+02 0.242E+02 -.261E+04 0.391E+02 -.242E+02 0.261E+04 0.401E-02 -.218E-01 0.965E+00 -.104E-02 0.366E-02 -.966E-01
-.907E+02 0.248E+02 -.250E+04 0.906E+02 -.249E+02 0.250E+04 0.125E+00 0.130E+00 0.121E+00 0.484E-03 0.926E-03 -.956E-01
-.201E+02 -.394E+02 -.261E+04 0.200E+02 0.394E+02 0.261E+04 0.415E-01 0.440E-01 0.105E+01 -.161E-02 -.323E-02 -.961E-01
-.439E+02 -.884E+02 -.247E+04 0.443E+02 0.882E+02 0.247E+04 -.399E+00 0.282E+00 0.696E-01 0.464E-03 -.256E-02 -.963E-01
-.771E+01 -.683E+02 -.259E+04 0.790E+01 0.685E+02 0.259E+04 -.189E+00 -.250E+00 0.986E+00 0.193E-03 -.182E-02 -.958E-01
-.555E+02 -.355E+02 -.259E+04 0.554E+02 0.355E+02 0.259E+04 0.679E-02 0.278E-01 0.102E+01 -.334E-02 -.355E-02 -.965E-01
-.215E+02 0.302E+02 -.232E+03 0.216E+02 -.308E+02 0.227E+03 -.216E+00 0.495E+00 0.625E+01 0.131E-03 -.146E-03 0.789E-02
-.147E+02 -.135E+02 -.229E+03 0.145E+02 0.127E+02 0.220E+03 0.221E+00 0.930E+00 0.747E+01 0.204E-03 -.125E-03 0.767E-02
-.156E+01 0.408E+02 -.319E+03 0.503E+01 -.460E+02 0.321E+03 -.356E+01 0.543E+01 -.230E+01 0.534E-03 -.816E-03 0.859E-02
-.126E+02 -.897E+02 -.347E+03 0.157E+02 0.973E+02 0.351E+03 -.292E+01 -.723E+01 -.362E+01 0.419E-03 0.129E-02 0.909E-02
-.143E+03 -.266E+03 -.177E+04 0.157E+03 0.299E+03 0.179E+04 -.145E+02 -.341E+02 -.196E+02 0.162E-02 0.170E-02 0.520E-01
0.168E+03 -.601E+02 -.188E+04 -.204E+03 0.506E+02 0.186E+04 0.360E+02 0.927E+01 0.155E+02 -.184E-02 -.593E-03 0.507E-01
-.204E+03 0.236E+03 -.175E+04 0.227E+03 -.263E+03 0.177E+04 -.226E+02 0.269E+02 -.216E+02 0.193E-02 -.176E-02 0.524E-01
0.269E+03 0.140E+03 -.174E+04 -.312E+03 -.157E+03 0.173E+04 0.418E+02 0.168E+02 0.115E+02 -.936E-03 -.164E-02 0.531E-01
-.636E+02 -.264E+02 -.191E+04 0.601E+02 0.269E+02 0.193E+04 0.441E+01 -.307E+00 -.175E+02 0.862E-03 0.132E-04 0.541E-01
-----------------------------------------------------------------------------------------------
-.386E+02 -.184E+02 0.385E+02 -.171E-12 -.107E-12 0.227E-11 0.386E+02 0.184E+02 -.259E+02 0.265E-02 -.242E-02 -.126E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96029 6.34603 0.04917 -0.001522 0.001251 0.018465
9.57570 8.74831 0.04868 -0.000351 0.004310 0.011336
8.19049 6.34680 0.05660 -0.002559 0.003971 0.040343
6.80385 8.74781 0.05675 -0.003733 -0.002665 0.044884
12.34523 3.94540 0.04909 -0.000843 0.002498 0.007624
10.96109 1.54762 0.04835 0.000804 -0.000949 0.025553
9.57687 3.94592 0.05070 -0.004047 0.005407 0.028709
2.64484 1.54679 0.04508 0.003052 0.002489 0.002543
15.11894 8.74799 0.05723 0.007244 -0.000693 0.047476
13.73118 6.34706 0.05362 0.003664 0.007879 0.019463
12.34548 8.74732 0.05339 0.001207 0.004740 0.023080
5.41822 6.34672 0.05366 0.002654 0.002987 0.051044
8.19041 1.54646 0.05026 -0.002005 0.003427 0.026181
6.80469 3.94611 0.05764 0.002428 0.006800 0.038799
5.41702 1.54546 0.05399 0.003759 0.001882 0.018736
4.03112 3.94472 0.05403 0.007168 0.005627 0.015568
12.34633 7.14488 2.35049 -0.003208 -0.003336 -0.055378
10.95979 4.74314 2.35114 -0.014645 -0.002934 -0.040601
9.57274 7.14843 2.35007 -0.001041 -0.004042 -0.044320
13.73539 4.74517 2.34709 -0.023330 -0.004658 -0.076443
10.95982 9.54487 2.35328 -0.001329 -0.008280 -0.047745
4.03379 2.34454 2.35091 -0.015988 -0.012812 -0.072904
8.19006 9.54591 2.34567 -0.001478 -0.013144 -0.035961
12.34725 2.34192 2.34741 -0.024757 -0.017554 -0.063027
8.18260 4.74830 2.36013 0.019811 0.000615 -0.038963
6.79742 7.14035 2.36620 0.007616 0.015277 -0.009281
5.41677 4.74621 2.36159 0.006976 -0.001941 -0.066401
15.12254 7.14120 2.36097 -0.003856 0.014623 -0.030850
9.57414 2.34398 2.35124 0.011287 -0.016691 -0.049012
13.73075 9.54287 2.35155 0.001995 0.002974 -0.037817
6.79983 2.34486 2.35396 0.021028 -0.014403 -0.055900
16.50454 9.53461 2.36040 0.001124 -0.004353 -0.024421
5.42081 3.13759 4.61122 0.006058 -0.025822 -0.059796
4.02684 5.53639 4.60873 -0.001607 -0.014855 -0.008303
2.63747 3.13664 4.59603 -0.045657 -0.023171 -0.075112
12.34059 5.53312 4.59900 -0.020316 -0.009134 -0.049113
6.80608 0.74089 4.60674 0.005947 -0.002701 -0.020081
10.95758 7.93511 4.60570 0.003537 -0.002194 -0.027545
4.02799 0.73810 4.60377 -0.005554 -0.002920 -0.025645
13.73021 7.94241 4.60657 -0.008148 0.003204 -0.024537
9.57158 5.53304 4.61041 -0.018034 0.010693 -0.013330
8.19273 3.14160 4.60987 0.010910 -0.005191 -0.034011
6.79549 5.54263 4.63569 0.002857 -0.034257 -0.002801
10.95549 3.13792 4.61328 -0.007149 -0.018489 -0.031347
8.18859 7.93934 4.60930 -0.001060 -0.008750 -0.003261
1.25393 0.73718 4.60195 -0.012176 -0.028942 -0.014766
5.41704 7.91692 4.64994 -0.013540 0.012516 0.003953
9.57589 0.73975 4.60275 0.013853 -0.020170 -0.016500
6.81244 3.90503 6.90448 0.002343 -0.041784 0.041233
5.41559 1.52239 6.90068 -0.006750 -0.043161 0.038922
4.01026 3.89390 6.86696 -0.037970 -0.026418 0.003774
8.18502 1.52867 6.91185 0.013133 -0.015671 0.044275
5.39635 6.30212 6.94187 0.042945 0.015638 -0.054021
15.10526 8.74659 6.89660 -0.013227 -0.007480 0.065086
13.69940 6.33317 6.87464 -0.024227 -0.014842 0.014454
12.33791 8.73467 6.89904 -0.007102 -0.000472 0.035887
2.64086 1.52516 6.89933 -0.026676 -0.034959 0.029721
12.33623 3.92576 6.90180 -0.018336 -0.005866 0.040334
10.95671 1.53072 6.90309 -0.002525 -0.006534 0.051311
9.57242 3.92573 6.93124 -0.012605 -0.016734 0.102018
9.57056 8.72756 6.89898 -0.010711 -0.012063 0.040762
8.19871 6.32466 6.91809 0.000880 0.041896 -0.090603
6.80893 8.73835 6.90298 0.000701 -0.011111 0.064168
10.95385 6.32720 6.90258 -0.027341 0.002020 0.043712
8.79335 3.22226 9.21825 -0.050035 -0.029189 1.006134
8.33242 5.61108 9.07302 0.054236 0.104389 -1.021284
5.61618 5.12586 9.42436 -0.079494 0.231469 0.070183
5.40905 6.70379 9.49200 0.176511 0.356755 0.379274
8.37835 5.75702 10.04772 -0.320999 -0.398367 1.096155
5.05981 5.90322 9.07591 0.017715 -0.221287 0.017571
8.78606 3.26353 10.25670 0.597982 -0.148790 -1.202999
6.50310 4.06295 10.31463 -1.054134 0.291276 -0.580661
7.83266 4.41051 10.81965 0.878639 0.183167 0.496009
-----------------------------------------------------------------------------------
total drift: 0.000518 -0.000305 0.037171
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.6338063117 eV
energy without entropy= -455.6336710945 energy(sigma->0) = -455.63376124
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.202 7.789
2 0.375 0.213 7.201 7.789
3 0.374 0.213 7.201 7.789
4 0.375 0.213 7.201 7.789
5 0.374 0.213 7.203 7.791
6 0.375 0.212 7.204 7.791
7 0.375 0.213 7.203 7.790
8 0.374 0.213 7.203 7.790
9 0.375 0.213 7.201 7.789
10 0.374 0.213 7.202 7.790
11 0.375 0.214 7.201 7.789
12 0.376 0.212 7.202 7.789
13 0.375 0.213 7.202 7.789
14 0.375 0.213 7.201 7.789
15 0.375 0.214 7.201 7.789
16 0.375 0.213 7.202 7.790
17 0.365 0.273 7.196 7.834
18 0.365 0.272 7.195 7.832
19 0.365 0.272 7.197 7.834
20 0.365 0.273 7.200 7.838
21 0.366 0.273 7.196 7.835
22 0.365 0.273 7.197 7.835
23 0.365 0.272 7.198 7.835
24 0.365 0.272 7.195 7.833
25 0.364 0.271 7.200 7.835
26 0.365 0.272 7.196 7.833
27 0.365 0.273 7.197 7.835
28 0.365 0.273 7.196 7.834
29 0.365 0.272 7.194 7.831
30 0.366 0.273 7.196 7.834
31 0.365 0.273 7.196 7.835
32 0.364 0.271 7.200 7.835
33 0.366 0.275 7.199 7.840
34 0.366 0.275 7.201 7.842
35 0.366 0.275 7.199 7.840
36 0.366 0.275 7.198 7.839
37 0.365 0.273 7.199 7.837
38 0.365 0.273 7.199 7.837
39 0.365 0.273 7.199 7.837
40 0.366 0.274 7.198 7.839
41 0.365 0.272 7.201 7.838
42 0.366 0.273 7.200 7.838
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.201 7.840
45 0.365 0.272 7.202 7.839
46 0.366 0.273 7.199 7.837
47 0.366 0.275 7.192 7.834
48 0.366 0.273 7.199 7.838
49 0.374 0.217 7.217 7.807
50 0.376 0.216 7.204 7.796
51 0.376 0.215 7.217 7.808
52 0.377 0.219 7.203 7.799
53 0.358 0.246 7.166 7.771
54 0.375 0.214 7.211 7.800
55 0.374 0.213 7.213 7.801
56 0.377 0.216 7.202 7.795
57 0.376 0.217 7.202 7.795
58 0.376 0.215 7.204 7.795
59 0.376 0.216 7.203 7.795
60 0.379 0.221 7.208 7.809
61 0.376 0.216 7.202 7.794
62 0.379 0.220 7.220 7.819
63 0.374 0.213 7.210 7.797
64 0.376 0.217 7.202 7.795
65 1.075 0.570 0.296 1.941
66 1.162 0.681 0.349 2.193
67 1.107 0.690 0.327 2.124
68 1.182 0.637 0.359 2.179
69 0.151 0.632 0.000 0.783
70 0.147 0.640 0.000 0.787
71 0.151 0.633 0.000 0.784
72 0.152 0.632 0.000 0.784
73 0.516 0.677 0.103 1.297
--------------------------------------------------
tot 29.33 21.43 462.28 513.04
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): 5204.120
User time (sec): 4141.064
System time (sec): 1063.055
Elapsed time (sec): 5216.435
Maximum memory used (kb): 220692.
Average memory used (kb): N/A
Minor page faults: 355502
Major page faults: 5
Voluntary context switches: 3187