./iterations/neb0_image05_iter38_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 14:04:50
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 5 2.77 10 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80
19 2.80
3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 4 2.77 2 2.77 7 2.77 19 2.79 25 2.80
26 2.81
4 0.158 0.911 0.002- 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 6 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80
18 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80
32 2.82
7 0.658 0.411 0.002- 5 2.77 1 2.77 6 2.77 13 2.77 14 2.77 3 2.77 18 2.79 29 2.80
25 2.81
8 0.158 0.161 0.001- 16 2.77 5 2.77 6 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80
23 2.80
9 0.908 0.911 0.002- 4 2.77 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.80
10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79
28 2.81
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.79 17 2.80
21 2.80
12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.80
13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80
30 2.80
14 0.408 0.411 0.002- 13 2.77 7 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.79
27 2.80
17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.79 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 24 2.77 20 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.80
19 0.491 0.744 0.081- 38 2.76 23 2.77 45 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.78
41 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.77 35 2.77 34 2.77 28 2.77 27 2.77 17 2.77 22 2.77 18 2.77
24 2.78 16 2.79 10 2.79 5 2.80
21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 23 2.77 38 2.77 22 2.77 30 2.77 17 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 33 2.77 31 2.77 39 2.77 23 2.77 21 2.77 20 2.77 27 2.77
24 2.77 15 2.79 16 2.79 8 2.80
23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 46 2.77 24 2.77 22 2.77 32 2.77 26 2.78
45 2.78 4 2.79 2 2.80 8 2.80
24 0.992 0.244 0.081- 35 2.75 29 2.77 23 2.77 46 2.77 18 2.77 22 2.77 32 2.78 20 2.78
44 2.78 6 2.79 8 2.80 5 2.80
25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 18 2.77 31 2.77 29 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 32 2.76 28 2.76 27 2.77 25 2.77 19 2.77 43 2.78 23 2.78
47 2.78 12 2.80 3 2.81 4 2.81
27 0.242 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77
43 2.78 14 2.80 12 2.80 16 2.80
28 0.992 0.744 0.081- 40 2.76 32 2.76 26 2.76 34 2.76 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 12 2.80 9 2.80 10 2.81
29 0.742 0.244 0.081- 42 2.77 44 2.77 48 2.77 24 2.77 18 2.77 30 2.77 31 2.77 25 2.78
32 2.78 13 2.80 6 2.80 7 2.80
30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77
28 2.77 9 2.79 11 2.79 13 2.80
31 0.492 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 30 2.77 27 2.77 29 2.77
25 2.77 14 2.79 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
9 2.80 4 2.80 47 2.81 6 2.82
33 0.326 0.326 0.158- 31 2.76 37 2.77 27 2.77 43 2.77 22 2.77 51 2.77 39 2.77 42 2.77
34 2.78 35 2.79 49 2.80 50 2.81
34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78
40 2.78 55 2.79 51 2.79 53 2.81
35 0.074 0.326 0.158- 24 2.75 22 2.76 51 2.76 44 2.77 20 2.77 36 2.77 46 2.77 39 2.77
34 2.78 33 2.79 58 2.81 57 2.82
36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 38 2.77 55 2.77
34 2.77 40 2.78 64 2.81 58 2.82
37 0.575 0.077 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.80
38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 22 2.77 33 2.77 35 2.77 46 2.77 38 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 28 2.76 30 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.80 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78
19 2.78 64 2.80 62 2.80 60 2.83
42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77
43 2.78 49 2.79 52 2.82 60 2.82
43 0.325 0.577 0.160- 47 2.75 33 2.77 34 2.77 41 2.78 45 2.78 42 2.78 26 2.78 27 2.78
25 2.78 62 2.79 53 2.80 49 2.80
44 0.825 0.327 0.159- 42 2.76 35 2.77 48 2.77 36 2.77 29 2.77 41 2.77 46 2.77 18 2.78
24 2.78 58 2.79 59 2.80 60 2.82
45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 46 2.77 47 2.77 41 2.77 43 2.78
23 2.78 61 2.79 63 2.80 62 2.82
46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 45 2.77 24 2.77 44 2.77 39 2.77
47 2.78 57 2.80 59 2.81 63 2.81
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 46 2.78
28 2.79 48 2.79 53 2.80 32 2.81
48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.76 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77
47 2.79 54 2.80 59 2.80 52 2.81
49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.80 43 2.80
51 2.81
50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81
55 2.81
52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.77 37 2.80 48 2.81
42 2.82
53 0.159 0.656 0.239- 68 2.62 67 2.77 49 2.79 51 2.79 55 2.79 62 2.80 43 2.80 47 2.80
54 2.81 63 2.81 34 2.81
54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80
53 2.81
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79
51 2.81
56 0.658 0.910 0.238- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.80
57 0.159 0.158 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.82
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81
36 2.82
59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80
46 2.81
60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 64 2.77 52 2.77 44 2.82
42 2.82 41 2.83
61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80
53 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 46 2.81
53 2.81
64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81
36 2.81
65 0.625 0.335 0.318- 71 1.01 60 2.53
66 0.458 0.587 0.311- 69 1.02 62 2.25
67 0.239 0.535 0.325- 70 1.02 68 1.59 72 1.60 53 2.77
68 0.138 0.699 0.328- 70 0.97 67 1.59 53 2.62
69 0.455 0.596 0.347- 66 1.02
70 0.149 0.616 0.313- 68 0.97 67 1.02
71 0.627 0.340 0.353- 65 1.01
72 0.371 0.428 0.355- 67 1.60
73 0.479 0.457 0.373-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658117560 0.660983530 0.001704850
0.408135080 0.911211180 0.001664130
0.408219390 0.661114980 0.002064230
0.158160780 0.911083200 0.002084830
0.908042490 0.410972400 0.001653530
0.908114930 0.161198180 0.001706490
0.658285650 0.411063490 0.001800760
0.158046550 0.161164110 0.001493100
0.908231770 0.911129470 0.002112730
0.908004330 0.661175610 0.001865800
0.658019290 0.911118080 0.001872460
0.158242140 0.661094650 0.002007020
0.658218630 0.161130190 0.001773950
0.408298010 0.411099110 0.002082270
0.408177340 0.161007790 0.001877140
0.158239970 0.410935150 0.001853600
0.741548960 0.744122300 0.080705320
0.741456530 0.493965470 0.080776540
0.491224870 0.744498860 0.080748020
0.991635270 0.494179890 0.080508180
0.491553480 0.994031830 0.080836780
0.241698980 0.244054120 0.080649840
0.241706100 0.994118910 0.080601060
0.991633170 0.243698220 0.080565420
0.490977970 0.494551660 0.081118260
0.241293920 0.743815880 0.081457240
0.241509060 0.494301880 0.081064130
0.992070490 0.743884660 0.081187750
0.741723350 0.243946760 0.080761180
0.741555310 0.993924300 0.080818130
0.491523020 0.244078670 0.080831300
0.992233210 0.992961400 0.081183630
0.325773560 0.326469060 0.158490980
0.074979580 0.576396690 0.158559470
0.074266150 0.326411840 0.157909540
0.824819800 0.576177260 0.158122390
0.575420500 0.077145760 0.158494660
0.575193210 0.826437960 0.158430410
0.324870880 0.076850140 0.158366750
0.824757910 0.827239780 0.158482400
0.575066660 0.576347550 0.158647610
0.575594650 0.327110270 0.158567370
0.324527090 0.576856770 0.159524320
0.824752530 0.326629080 0.158702720
0.325186710 0.826856850 0.158639100
0.074813230 0.076442600 0.158357590
0.076204930 0.824629590 0.160100600
0.825453200 0.076832110 0.158393840
0.411393960 0.406162930 0.237768760
0.409379540 0.158105060 0.237644760
0.158775220 0.405172310 0.236283840
0.658932350 0.159007960 0.238028800
0.158944540 0.656410600 0.238846570
0.906927120 0.910844630 0.237628990
0.905710530 0.659429410 0.236630930
0.657963680 0.909690590 0.237583110
0.158730200 0.158455370 0.237560730
0.908104530 0.408803220 0.237685100
0.908551320 0.159371600 0.237790630
0.659026850 0.408819330 0.238797300
0.408737510 0.908864230 0.237596730
0.410134880 0.658858540 0.238062360
0.159168500 0.909986880 0.237845430
0.658284560 0.658997340 0.237732780
0.624729130 0.334693650 0.317795530
0.458488200 0.586918090 0.311465000
0.238943540 0.535044860 0.324977590
0.138207870 0.699255060 0.327835400
0.454967820 0.595846030 0.346553310
0.148625380 0.616372960 0.312676130
0.626629830 0.339809360 0.352561910
0.370629440 0.427922090 0.354626330
0.478599510 0.457028080 0.372583910
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)
0.65811756 0.66098353 0.00170485
0.40813508 0.91121118 0.00166413
0.40821939 0.66111498 0.00206423
0.15816078 0.91108320 0.00208483
0.90804249 0.41097240 0.00165353
0.90811493 0.16119818 0.00170649
0.65828565 0.41106349 0.00180076
0.15804655 0.16116411 0.00149310
0.90823177 0.91112947 0.00211273
0.90800433 0.66117561 0.00186580
0.65801929 0.91111808 0.00187246
0.15824214 0.66109465 0.00200702
0.65821863 0.16113019 0.00177395
0.40829801 0.41109911 0.00208227
0.40817734 0.16100779 0.00187714
0.15823997 0.41093515 0.00185360
0.74154896 0.74412230 0.08070532
0.74145653 0.49396547 0.08077654
0.49122487 0.74449886 0.08074802
0.99163527 0.49417989 0.08050818
0.49155348 0.99403183 0.08083678
0.24169898 0.24405412 0.08064984
0.24170610 0.99411891 0.08060106
0.99163317 0.24369822 0.08056542
0.49097797 0.49455166 0.08111826
0.24129392 0.74381588 0.08145724
0.24150906 0.49430188 0.08106413
0.99207049 0.74388466 0.08118775
0.74172335 0.24394676 0.08076118
0.74155531 0.99392430 0.08081813
0.49152302 0.24407867 0.08083130
0.99223321 0.99296140 0.08118363
0.32577356 0.32646906 0.15849098
0.07497958 0.57639669 0.15855947
0.07426615 0.32641184 0.15790954
0.82481980 0.57617726 0.15812239
0.57542050 0.07714576 0.15849466
0.57519321 0.82643796 0.15843041
0.32487088 0.07685014 0.15836675
0.82475791 0.82723978 0.15848240
0.57506666 0.57634755 0.15864761
0.57559465 0.32711027 0.15856737
0.32452709 0.57685677 0.15952432
0.82475253 0.32662908 0.15870272
0.32518671 0.82685685 0.15863910
0.07481323 0.07644260 0.15835759
0.07620493 0.82462959 0.16010060
0.82545320 0.07683211 0.15839384
0.41139396 0.40616293 0.23776876
0.40937954 0.15810506 0.23764476
0.15877522 0.40517231 0.23628384
0.65893235 0.15900796 0.23802880
0.15894454 0.65641060 0.23884657
0.90692712 0.91084463 0.23762899
0.90571053 0.65942941 0.23663093
0.65796368 0.90969059 0.23758311
0.15873020 0.15845537 0.23756073
0.90810453 0.40880322 0.23768510
0.90855132 0.15937160 0.23779063
0.65902685 0.40881933 0.23879730
0.40873751 0.90886423 0.23759673
0.41013488 0.65885854 0.23806236
0.15916850 0.90998688 0.23784543
0.65828456 0.65899734 0.23773278
0.62472913 0.33469365 0.31779553
0.45848820 0.58691809 0.31146500
0.23894354 0.53504486 0.32497759
0.13820787 0.69925506 0.32783540
0.45496782 0.59584603 0.34655331
0.14862538 0.61637296 0.31267613
0.62662983 0.33980936 0.35256191
0.37062944 0.42792209 0.35462633
0.47859951 0.45702808 0.37258391
position of ions in cartesian coordinates (Angst):
10.96061074 6.34645713 0.04953001
9.57620452 8.74902690 0.04834699
8.19074382 6.34771925 0.05997086
6.80405541 8.74779810 0.06056934
12.34557918 3.94596627 0.04803904
10.96177176 1.54775012 0.04957765
9.57705543 3.94684088 0.05231642
2.64565100 1.54742300 0.04337816
15.12027273 8.74824236 0.06137991
13.73214475 6.34830139 0.05420599
12.34612926 8.74813300 0.05439948
5.41915875 6.34752405 0.05830877
8.19081998 1.54709731 0.05153753
6.80566534 3.94718288 0.06049497
5.41795909 1.54592208 0.05453545
4.03238836 3.94560862 0.05385155
12.34648169 7.14471701 2.34468431
10.95872539 4.74282722 2.34675342
9.57325139 7.14833257 2.34592485
13.73362028 4.74488598 2.33895692
10.96016786 9.54423235 2.34850354
4.03259350 2.34329441 2.34307248
8.19061807 9.54506845 2.34165531
12.34506473 2.33987722 2.34061988
8.18494457 4.74845554 2.35668121
6.79850629 7.14177491 2.36652940
5.41772348 4.74605727 2.35510861
15.12267109 7.14243531 2.35870007
9.57571773 2.34226359 2.34630718
13.73131665 9.54319990 2.34796171
6.80250333 2.34353012 2.34834433
16.50521926 9.53395458 2.35858037
5.42158281 3.13460442 4.60454545
4.02651642 5.53429354 4.60653525
2.63282852 3.13405502 4.58765322
12.33870233 5.53218668 4.59383702
6.80728216 0.74071779 4.60465236
10.95842503 7.93507378 4.60278575
4.02782523 0.73787938 4.60093627
13.72976834 7.94277249 4.60429618
9.57065865 5.53382172 4.60909593
8.19487836 3.14076102 4.60676476
6.79577473 5.53871102 4.63456647
10.95459900 3.13614085 4.61069701
8.18895047 7.93909577 4.60884869
1.25320230 0.73396637 4.60067015
5.41616808 7.91771065 4.65130880
9.57763058 0.73770627 4.60172330
6.81262636 3.89978797 6.90775628
5.41519663 1.51805142 6.90415378
4.00637661 3.89027650 6.86461577
8.18696845 1.52672064 6.91531107
5.40098040 6.30254997 6.93906926
15.10422922 8.74550746 6.90369562
13.69703365 6.33153519 6.87469957
12.33759950 8.73442690 6.90236270
2.63821480 1.52141493 6.90171250
12.33424227 3.92513881 6.90532575
10.95648442 1.53021215 6.90839165
9.57283266 3.92529349 6.93763785
9.56987340 8.72649258 6.90275839
8.19947220 6.32605396 6.91628607
6.80915050 8.73727174 6.90998373
10.95145191 6.32738665 6.90671097
8.78166542 3.21357311 9.23272707
8.33676235 5.63531514 9.04880990
5.61513644 5.13725246 9.44138325
5.40858111 6.71392260 9.52440953
8.34722384 5.72103708 10.06820998
5.06462632 5.91812713 9.08399615
8.83109697 3.26269179 10.24277431
6.48129505 4.10870933 10.30275070
7.83969581 4.38817154 10.82446173
--------------------------------------------------------------------------------------------------------
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 4540 (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) : 0.4233607E+04 (-0.2539449E+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 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14248.218018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006208 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859152
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -407298.93896713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45108050
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00265757
eigenvalues EBANDS = 2477.18489531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.60693241 eV
energy without entropy = 4233.60958998 energy(sigma->0) = 4233.60781827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4337642E+04 (-0.3934101E+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 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14248.218018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006208 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859152
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -407298.93896713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45108050
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00361339
eigenvalues EBANDS = -1860.45582372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.03474244 eV
energy without entropy = -104.03112905 energy(sigma->0) = -104.03353797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3227196E+03 (-0.3021463E+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 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14248.218018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006208 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859152
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -407298.93896713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45108050
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00990507
eigenvalues EBANDS = -2183.18894415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.75434441 eV
energy without entropy = -426.76424949 energy(sigma->0) = -426.75764611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8532053E+01 (-0.8426268E+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 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14248.218018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006208 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859152
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -407298.93896713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45108050
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01345353
eigenvalues EBANDS = -2191.72454591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.28639771 eV
energy without entropy = -435.29985125 energy(sigma->0) = -435.29088223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2946802E+00 (-0.2935575E+00)
number of electron 674.0000011 magnetization 69.7879321
augmentation part 188.6793007 magnetization 54.5946829
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem
Tr[quadrupol] -14248.218018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99607E+01 rms(broyden)= 0.99603E+01
rms(prec ) = 0.10027E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65859152
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -407298.93896713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45108050
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01353396
eigenvalues EBANDS = -2192.01930650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.58107787 eV
energy without entropy = -435.59461183 energy(sigma->0) = -435.58558919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9718
total energy-change (2. order) : 0.5648359E+02 (-0.1139008E+02)
number of electron 674.0000011 magnetization 66.3865187
augmentation part 198.5194294 magnetization 48.1609770
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.048612 electrons x Angstroem
Tr[quadrupol] -14239.190763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 0.385314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67436E+01 rms(broyden)= 0.67434E+01
rms(prec ) = 0.69247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03762849
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406570.97994339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.71822980
PAW double counting = 52095.52228648 -50386.79521064
entropy T*S EENTRO = 0.00419806
eigenvalues EBANDS = -2781.00673944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.09748457 eV
energy without entropy = -379.10168263 energy(sigma->0) = -379.09888392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9893
total energy-change (2. order) :-0.1156105E+03 (-0.1570849E+02)
number of electron 674.0000011 magnetization 63.2676413
augmentation part 194.5900961 magnetization 52.7745049
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.597280 electrons x Angstroem
Tr[quadrupol] -14263.231696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010437 eV
added-field ion interaction -13.644523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89417E+01 rms(broyden)= 0.89414E+01
rms(prec ) = 0.99545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8898
1.4227 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.99742335
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -407393.64395281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06692982
PAW double counting = 57346.43594682 -55684.38896259
entropy T*S EENTRO = -0.00297336
eigenvalues EBANDS = -1999.57448428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.70800698 eV
energy without entropy = -494.70503362 energy(sigma->0) = -494.70701586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9829
total energy-change (2. order) : 0.1101012E+03 (-0.5782063E+01)
number of electron 674.0000011 magnetization 61.3489753
augmentation part 201.4897852 magnetization 46.3844561
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.291964 electrons x Angstroem
Tr[quadrupol] -14250.940566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002494 eV
added-field ion interaction 5.798650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33684E+01 rms(broyden)= 0.33681E+01
rms(prec ) = 0.40067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
1.8966 0.6131 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.44853974
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406795.19730969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.47288508
PAW double counting = 60543.87135223 -58916.44514988
entropy T*S EENTRO = -0.00014563
eigenvalues EBANDS = -2478.15905734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.60681941 eV
energy without entropy = -384.60667378 energy(sigma->0) = -384.60677087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) :-0.1386857E+03 (-0.4977159E+01)
number of electron 674.0000011 magnetization 59.4652521
augmentation part 196.6178758 magnetization 46.7629188
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -3.396100 electrons x Angstroem
Tr[quadrupol] -14247.297168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.337415 eV
added-field ion interaction -6.653179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90778E+01 rms(broyden)= 0.90776E+01
rms(prec ) = 0.12576E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8342
2.1636 0.7277 0.3152 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.66178896
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406731.28933975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.09007026
PAW double counting = 61380.66208013 -59757.22819609
entropy T*S EENTRO = -0.00651946
eigenvalues EBANDS = -2662.58444310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.29249298 eV
energy without entropy = -523.28597352 energy(sigma->0) = -523.29031982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) : 0.1372641E+03 (-0.3282863E+01)
number of electron 674.0000011 magnetization 58.1686058
augmentation part 201.4178623 magnetization 40.6468731
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.610837 electrons x Angstroem
Tr[quadrupol] -14251.428820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010916 eV
added-field ion interaction -4.270856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35246E+01 rms(broyden)= 0.35243E+01
rms(prec ) = 0.39210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
2.2243 0.7512 0.3822 0.2742 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.37061179
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406848.21204570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.49504041
PAW double counting = 62216.05798854 -60600.31722875
entropy T*S EENTRO = 0.01019516
eigenvalues EBANDS = -2407.83497812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.02835061 eV
energy without entropy = -386.03854577 energy(sigma->0) = -386.03174900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9773
total energy-change (2. order) : 0.1030048E+02 (-0.6645060E+00)
number of electron 674.0000011 magnetization 57.4054934
augmentation part 201.3134920 magnetization 40.7079555
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.101905 electrons x Angstroem
Tr[quadrupol] -14251.661501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000304 eV
added-field ion interaction 0.408453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18384E+01 rms(broyden)= 0.18383E+01
rms(prec ) = 0.20609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
2.0041 0.7271 0.7271 0.3235 0.3235 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06053277
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406855.08663824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.76098110
PAW double counting = 62444.32734165 -60829.48342186
entropy T*S EENTRO = 0.00011298
eigenvalues EBANDS = -2392.70884445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.72786998 eV
energy without entropy = -375.72798296 energy(sigma->0) = -375.72790764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.3852544E+01 (-0.5291425E+00)
number of electron 674.0000011 magnetization 56.1436451
augmentation part 200.9673467 magnetization 39.7182977
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.199288 electrons x Angstroem
Tr[quadrupol] -14250.884921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001162 eV
added-field ion interaction -0.985019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13722E+01 rms(broyden)= 0.13721E+01
rms(prec ) = 0.14713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6896
1.9903 0.7830 0.7830 0.5487 0.3079 0.3079 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66620262
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406845.50855610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.94623719
PAW double counting = 61936.12856846 -60314.11349095
entropy T*S EENTRO = -0.00599617
eigenvalues EBANDS = -2409.09544468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.58041355 eV
energy without entropy = -379.57441738 energy(sigma->0) = -379.57841482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) :-0.2864086E+01 (-0.1781555E+00)
number of electron 674.0000011 magnetization 54.0929463
augmentation part 200.7773001 magnetization 38.3954510
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.122091 electrons x Angstroem
Tr[quadrupol] -14251.442090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction -1.332003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13175E+01 rms(broyden)= 0.13175E+01
rms(prec ) = 0.13929E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
2.0908 0.9973 0.6938 0.6938 0.3405 0.3405 0.1065 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.31994418
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406873.09373458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.63422120
PAW double counting = 61948.89550477 -60326.25222740
entropy T*S EENTRO = -0.00620108
eigenvalues EBANDS = -2382.34407249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44449933 eV
energy without entropy = -382.43829825 energy(sigma->0) = -382.44243231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10078
total energy-change (2. order) :-0.8419338E+00 (-0.5933607E-01)
number of electron 674.0000011 magnetization 52.0676736
augmentation part 200.5776709 magnetization 36.1510180
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.099152 electrons x Angstroem
Tr[quadrupol] -14252.830653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction -0.194245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98459E+00 rms(broyden)= 0.98458E+00
rms(prec ) = 0.10242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
2.1527 1.0748 0.7252 0.7252 0.5656 0.1065 0.3103 0.3103 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45785075
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406921.30758021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.50176226
PAW double counting = 62138.19511405 -60517.17586635
entropy T*S EENTRO = -0.00921853
eigenvalues EBANDS = -2333.35056114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28643310 eV
energy without entropy = -383.27721457 energy(sigma->0) = -383.28336026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) :-0.2510149E+01 (-0.5231906E-01)
number of electron 674.0000011 magnetization 48.4912250
augmentation part 200.4938314 magnetization 32.7541158
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.103173 electrons x Angstroem
Tr[quadrupol] -14253.814472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction 0.413535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88438E+00 rms(broyden)= 0.88436E+00
rms(prec ) = 0.91760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6942
2.1623 1.0600 1.0600 0.6864 0.6864 0.1065 0.3160 0.3160 0.3306 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06560628
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406952.00137460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64503468
PAW double counting = 62188.62116596 -60568.37595929
entropy T*S EENTRO = -0.00432086
eigenvalues EBANDS = -2303.14880081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.79658258 eV
energy without entropy = -385.79226171 energy(sigma->0) = -385.79514229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.4782901E+01 (-0.1205018E+00)
number of electron 674.0000011 magnetization 44.1808096
augmentation part 200.3760277 magnetization 29.3234366
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.116962 electrons x Angstroem
Tr[quadrupol] -14254.886253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction 0.817776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82032E+00 rms(broyden)= 0.82030E+00
rms(prec ) = 0.87058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7450
1.9714 1.9714 1.1920 0.6112 0.6112 0.6082 0.1065 0.3208 0.3208 0.2693
0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46975941
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406987.46236327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.86337468
PAW double counting = 62093.58720276 -60473.00887138
entropy T*S EENTRO = -0.00475395
eigenvalues EBANDS = -2270.42589751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.57948319 eV
energy without entropy = -390.57472924 energy(sigma->0) = -390.57789854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11865
total energy-change (2. order) :-0.5285024E+01 (-0.1841186E+00)
number of electron 674.0000011 magnetization 37.8090655
augmentation part 200.2271798 magnetization 23.9270193
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.194007 electrons x Angstroem
Tr[quadrupol] -14255.390261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001101 eV
added-field ion interaction -6.747372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67747E+00 rms(broyden)= 0.67744E+00
rms(prec ) = 0.72748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
2.7411 2.7411 1.1188 0.7623 0.6531 0.6531 0.1065 0.3635 0.3211 0.3211
0.2583 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.90391037
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -407016.43616120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.76162322
PAW double counting = 61872.62112915 -60250.31329068
entropy T*S EENTRO = -0.01215573
eigenvalues EBANDS = -2237.79162816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.86450694 eV
energy without entropy = -395.85235122 energy(sigma->0) = -395.86045504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12599
total energy-change (2. order) :-0.6540629E+01 (-0.3612769E+00)
number of electron 674.0000011 magnetization 35.9254448
augmentation part 200.0909807 magnetization 24.4124416
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.247916 electrons x Angstroem
Tr[quadrupol] -14256.167299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001798 eV
added-field ion interaction -11.581006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70319E+00 rms(broyden)= 0.70318E+00
rms(prec ) = 0.73207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8552
3.5086 2.4688 1.0361 0.8927 0.6365 0.6365 0.1065 0.3494 0.3494 0.3337
0.3337 0.2586 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.06957907
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -407041.02271527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.99517579
PAW double counting = 61607.81447345 -59983.18902490
entropy T*S EENTRO = -0.02007108
eigenvalues EBANDS = -2213.45461948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.40513635 eV
energy without entropy = -402.38506527 energy(sigma->0) = -402.39844599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10717
total energy-change (2. order) :-0.1246422E+01 (-0.3867250E-01)
number of electron 674.0000011 magnetization 33.7794627
augmentation part 200.0763456 magnetization 23.0402588
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.263786 electrons x Angstroem
Tr[quadrupol] -14256.236252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002036 eV
added-field ion interaction -13.896409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66538E+00 rms(broyden)= 0.66537E+00
rms(prec ) = 0.69883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8534
3.9385 2.4125 0.9850 0.9850 0.6229 0.6229 0.4686 0.4686 0.1065 0.3037
0.3037 0.2842 0.2375 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.75393849
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -407042.22928214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.25198914
PAW double counting = 61594.08358205 -59969.39656656
entropy T*S EENTRO = -0.01869101
eigenvalues EBANDS = -2210.49859415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.65155810 eV
energy without entropy = -403.63286709 energy(sigma->0) = -403.64532776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11249
total energy-change (2. order) :-0.1936596E+01 (-0.5038398E-01)
number of electron 674.0000011 magnetization 26.7859401
augmentation part 200.0444670 magnetization 16.8624236
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.276005 electrons x Angstroem
Tr[quadrupol] -14256.296806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002229 eV
added-field ion interaction -15.363648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64133E+00 rms(broyden)= 0.64132E+00
rms(prec ) = 0.68324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9713
5.5826 2.2879 1.0467 1.0467 0.7018 0.7018 0.8164 0.6341 0.1065 0.3177
0.3177 0.3457 0.2578 0.2084 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.28650651
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -407039.26751641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.83471830
PAW double counting = 61587.23373990 -59962.54636715
entropy T*S EENTRO = -0.00927846
eigenvalues EBANDS = -2212.52202304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.58815428 eV
energy without entropy = -405.57887582 energy(sigma->0) = -405.58506146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13627
total energy-change (2. order) :-0.4146318E+01 (-0.2717948E+00)
number of electron 674.0000011 magnetization 21.3408762
augmentation part 200.0118181 magnetization 13.8035571
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.277809 electrons x Angstroem
Tr[quadrupol] -14256.487742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002258 eV
added-field ion interaction -14.635161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56827E+00 rms(broyden)= 0.56826E+00
rms(prec ) = 0.59434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
8.1957 2.1690 1.3879 1.3879 0.9496 0.6882 0.6882 0.6001 0.1065 0.3898
0.3186 0.3186 0.2928 0.2613 0.2076 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.01496468
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -407023.92440774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.59789580
PAW double counting = 61563.06338190 -59938.48978652
entropy T*S EENTRO = -0.02205203
eigenvalues EBANDS = -2229.37653397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73447181 eV
energy without entropy = -409.71241979 energy(sigma->0) = -409.72712114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12534
total energy-change (2. order) :-0.2359787E+01 (-0.1174651E+00)
number of electron 674.0000011 magnetization 19.3896836
augmentation part 199.9906123 magnetization 14.6604187
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.231276 electrons x Angstroem
Tr[quadrupol] -14256.498280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001565 eV
added-field ion interaction -10.113662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58952E+00 rms(broyden)= 0.58951E+00
rms(prec ) = 0.59567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
8.8870 2.1777 1.4583 1.4583 0.9123 0.6950 0.6950 0.6119 0.3907 0.1065
0.3200 0.3200 0.2694 0.2694 0.2072 0.2072 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.53715599
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -407001.32830232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.40126655
PAW double counting = 61563.24010349 -59939.07927995
entropy T*S EENTRO = -0.02887040
eigenvalues EBANDS = -2256.23839821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09425878 eV
energy without entropy = -412.06538838 energy(sigma->0) = -412.08463531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10543
total energy-change (2. order) :-0.1445069E+01 (-0.1267217E-01)
number of electron 674.0000011 magnetization 18.5659265
augmentation part 199.9963624 magnetization 14.7393004
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.222374 electrons x Angstroem
Tr[quadrupol] -14256.375498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001447 eV
added-field ion interaction -8.397406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57428E+00 rms(broyden)= 0.57428E+00
rms(prec ) = 0.57888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0778
8.9793 2.1839 1.4624 1.4624 0.9108 0.6962 0.6962 0.6132 0.3882 0.3193
0.3193 0.1065 0.2692 0.2692 0.2073 0.1946 0.1611 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25353063
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406988.27514686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92486220
PAW double counting = 61540.89177943 -59916.75910359
entropy T*S EENTRO = -0.02043651
eigenvalues EBANDS = -2270.95687876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53932740 eV
energy without entropy = -413.51889088 energy(sigma->0) = -413.53251523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.4809367E+00 (-0.3719302E-02)
number of electron 674.0000011 magnetization 16.8997909
augmentation part 200.0045837 magnetization 13.4280311
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.223031 electrons x Angstroem
Tr[quadrupol] -14256.262004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001455 eV
added-field ion interaction -8.422234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57274E+00 rms(broyden)= 0.57274E+00
rms(prec ) = 0.57875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
9.4193 2.1971 1.4716 1.4716 0.9273 0.6982 0.6982 0.6132 0.4482 0.4482
0.1065 0.3911 0.3191 0.3191 0.2879 0.2633 0.2077 0.2077 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.22869345
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406983.06669840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44379100
PAW double counting = 61526.25717714 -59902.08040144
entropy T*S EENTRO = -0.01651512
eigenvalues EBANDS = -2276.18837680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02026411 eV
energy without entropy = -414.00374898 energy(sigma->0) = -414.01475906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11085
total energy-change (2. order) :-0.3175069E+00 (-0.5445216E-02)
number of electron 674.0000011 magnetization 13.2302427
augmentation part 200.0051858 magnetization 10.4259079
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.219798 electrons x Angstroem
Tr[quadrupol] -14256.099439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001413 eV
added-field ion interaction -8.300149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57262E+00 rms(broyden)= 0.57262E+00
rms(prec ) = 0.58039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
10.6838 2.2030 1.4872 1.4872 0.9653 0.8634 0.8634 0.6932 0.6932 0.6129
0.4111 0.1065 0.3204 0.3204 0.2930 0.2930 0.2523 0.2075 0.1914 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.35082055
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406974.56605182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11453829
PAW double counting = 61507.69238652 -59883.49967245
entropy T*S EENTRO = -0.00696509
eigenvalues EBANDS = -2284.82489310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33777103 eV
energy without entropy = -414.33080594 energy(sigma->0) = -414.33544933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12404
total energy-change (2. order) :-0.5164704E+00 (-0.1610396E-01)
number of electron 674.0000011 magnetization 8.8015199
augmentation part 200.0181499 magnetization 6.9682768
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.200858 electrons x Angstroem
Tr[quadrupol] -14255.755079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001180 eV
added-field ion interaction -7.584905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48560E+00 rms(broyden)= 0.48560E+00
rms(prec ) = 0.49132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
13.1381 2.1441 1.7088 1.7088 1.1439 1.1439 0.8705 0.6898 0.6898 0.5677
0.5677 0.1065 0.3785 0.3180 0.3180 0.3302 0.2558 0.2558 0.2075 0.1919
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.06629819
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406956.54835193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52894793
PAW double counting = 61483.04953588 -59858.94263568
entropy T*S EENTRO = 0.01307628
eigenvalues EBANDS = -2303.42317822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85424148 eV
energy without entropy = -414.86731776 energy(sigma->0) = -414.85860024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12214
total energy-change (2. order) :-0.4530048E+00 (-0.1160950E-01)
number of electron 674.0000011 magnetization 6.8804350
augmentation part 200.0338449 magnetization 5.5453062
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.156606 electrons x Angstroem
Tr[quadrupol] -14255.051948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000717 eV
added-field ion interaction -4.512090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33790E+00 rms(broyden)= 0.33789E+00
rms(prec ) = 0.34541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
15.2801 2.0347 1.8186 1.8186 1.3031 1.3031 0.7309 0.7309 0.6747 0.6747
0.6964 0.5175 0.1065 0.3684 0.3184 0.3184 0.3056 0.2603 0.2486 0.2075
0.1919 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.13957570
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406926.37516128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86117731
PAW double counting = 61499.17618360 -59875.51206106
entropy T*S EENTRO = 0.00955633
eigenvalues EBANDS = -2336.00858291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30724625 eV
energy without entropy = -415.31680257 energy(sigma->0) = -415.31043169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11143
total energy-change (2. order) :-0.4588939E+00 (-0.5055645E-02)
number of electron 674.0000011 magnetization 6.0433809
augmentation part 200.0657374 magnetization 5.0049762
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.139028 electrons x Angstroem
Tr[quadrupol] -14254.191747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000565 eV
added-field ion interaction -3.590819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29226E+00 rms(broyden)= 0.29225E+00
rms(prec ) = 0.31056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
17.2713 1.8965 1.8965 1.9456 1.4624 1.4624 0.8467 0.8467 0.6789 0.6789
0.6837 0.5646 0.1065 0.3798 0.3189 0.3189 0.3111 0.3111 0.2574 0.2462
0.2075 0.1919 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06099904
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406894.12599156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15160580
PAW double counting = 61562.27684537 -59939.36158424
entropy T*S EENTRO = 0.00744108
eigenvalues EBANDS = -2368.17752175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76614019 eV
energy without entropy = -415.77358126 energy(sigma->0) = -415.76862054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10839
total energy-change (2. order) :-0.3752762E+00 (-0.3933321E-02)
number of electron 674.0000011 magnetization 5.2464139
augmentation part 200.1152085 magnetization 4.2825331
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.121050 electrons x Angstroem
Tr[quadrupol] -14253.529762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -2.404146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28174E+00 rms(broyden)= 0.28173E+00
rms(prec ) = 0.30870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
19.5578 2.0256 2.0256 1.7712 1.6788 1.6788 0.8943 0.8943 0.6787 0.6787
0.6430 0.6430 0.4386 0.1065 0.3633 0.3186 0.3186 0.3157 0.2579 0.2508
0.2075 0.1919 0.1672 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.24780826
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406867.55082727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58291823
PAW double counting = 61610.91400590 -59988.63142444
entropy T*S EENTRO = 0.00685800
eigenvalues EBANDS = -2395.11282111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14141636 eV
energy without entropy = -416.14827435 energy(sigma->0) = -416.14370235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.3893557E+00 (-0.3443545E-02)
number of electron 674.0000011 magnetization 4.6293445
augmentation part 200.1719517 magnetization 3.7532145
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.100233 electrons x Angstroem
Tr[quadrupol] -14252.807242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction -1.093534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16088E+00 rms(broyden)= 0.16088E+00
rms(prec ) = 0.17604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
21.0869 2.2462 2.2462 1.8665 1.8665 1.5201 0.9067 0.9067 0.6840 0.6840
0.6751 0.6751 0.5704 0.1065 0.3987 0.3186 0.3186 0.3308 0.3088 0.2593
0.2483 0.2075 0.1920 0.1673 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55855543
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406838.27261660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94073948
PAW double counting = 61659.87256707 -60038.27220413
entropy T*S EENTRO = 0.00617631
eigenvalues EBANDS = -2424.76605573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53077209 eV
energy without entropy = -416.53694840 energy(sigma->0) = -416.53283086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.3518592E+00 (-0.1733947E-02)
number of electron 674.0000011 magnetization 3.6321658
augmentation part 200.2005567 magnetization 2.8709404
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.049573 electrons x Angstroem
Tr[quadrupol] -14252.154523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -2.315747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12363E+00 rms(broyden)= 0.12363E+00
rms(prec ) = 0.12887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
21.9596 2.2593 2.2593 1.9827 1.9827 1.4397 0.9198 0.9198 0.6964 0.6964
0.7299 0.7299 0.5821 0.4574 0.1065 0.3649 0.3185 0.3185 0.3118 0.2993
0.2589 0.2488 0.2075 0.1919 0.1671 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33656465
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406818.92290224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45553852
PAW double counting = 61677.10052056 -60055.78655126
entropy T*S EENTRO = 0.00514107
eigenvalues EBANDS = -2442.47300864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88263126 eV
energy without entropy = -416.88777234 energy(sigma->0) = -416.88434496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10492
total energy-change (2. order) :-0.1565066E+00 (-0.1276465E-02)
number of electron 674.0000011 magnetization 2.5977285
augmentation part 200.2223705 magnetization 2.0502232
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.014308 electrons x Angstroem
Tr[quadrupol] -14251.675681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.881813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85889E-01 rms(broyden)= 0.85886E-01
rms(prec ) = 0.88357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
22.5545 2.5741 2.5741 1.7670 1.7670 1.4530 0.9882 0.9882 0.8078 0.8078
0.6914 0.6914 0.5800 0.5800 0.1065 0.4093 0.3186 0.3186 0.3402 0.3088
0.2832 0.2591 0.2479 0.2075 0.1919 0.1672 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77056375
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406800.92112618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16967543
PAW double counting = 61691.84058640 -60070.81422354
entropy T*S EENTRO = 0.00266639
eigenvalues EBANDS = -2461.48934617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03913785 eV
energy without entropy = -417.04180424 energy(sigma->0) = -417.04002664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) :-0.1344724E+00 (-0.1068292E-02)
number of electron 674.0000011 magnetization 1.8136405
augmentation part 200.2364715 magnetization 1.4851149
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.005641 electrons x Angstroem
Tr[quadrupol] -14251.125973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.381354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88905E-01 rms(broyden)= 0.88903E-01
rms(prec ) = 0.96978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
22.7923 2.6416 2.6416 1.6691 1.6691 1.5164 1.1030 1.1030 0.7978 0.7978
0.6890 0.6890 0.6615 0.5126 0.5126 0.1065 0.3183 0.3183 0.3533 0.3375
0.3133 0.2719 0.2585 0.2486 0.2075 0.1919 0.1672 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27102856
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406783.61091560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94185962
PAW double counting = 61696.84147274 -60075.95486528
entropy T*S EENTRO = -0.00011080
eigenvalues EBANDS = -2479.06414552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17361020 eV
energy without entropy = -417.17349940 energy(sigma->0) = -417.17357327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10819
total energy-change (2. order) :-0.6204772E-01 (-0.8465694E-03)
number of electron 674.0000011 magnetization 1.2781090
augmentation part 200.2358296 magnetization 1.1146332
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.009048 electrons x Angstroem
Tr[quadrupol] -14250.665091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.611647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76729E-01 rms(broyden)= 0.76728E-01
rms(prec ) = 0.86165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
23.1216 2.7407 2.7407 1.8776 1.3709 1.3709 1.2639 1.2639 0.8631 0.7654
0.7654 0.6896 0.6896 0.5911 0.5911 0.4124 0.1065 0.3569 0.3184 0.3184
0.3110 0.2974 0.2591 0.2488 0.2075 0.2334 0.1919 0.1672 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04073368
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406770.16961372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85305662
PAW double counting = 61685.94430337 -60064.92024668
entropy T*S EENTRO = -0.00053619
eigenvalues EBANDS = -2492.38542107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23565792 eV
energy without entropy = -417.23512173 energy(sigma->0) = -417.23547919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10875
total energy-change (2. order) :-0.7235069E-01 (-0.6291018E-03)
number of electron 674.0000011 magnetization 0.6283466
augmentation part 200.2317340 magnetization 0.5717666
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.009495 electrons x Angstroem
Tr[quadrupol] -14250.363650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.613537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65749E-01 rms(broyden)= 0.65747E-01
rms(prec ) = 0.69853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
23.5682 2.8469 2.8469 2.1170 1.4414 1.4414 1.4080 1.0678 1.0678 0.7978
0.7978 0.6912 0.6912 0.6308 0.5359 0.4732 0.1065 0.3675 0.3184 0.3184
0.3244 0.3082 0.2733 0.2586 0.2481 0.2075 0.1919 0.1672 0.1692 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03884358
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406761.01874296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77786745
PAW double counting = 61674.49846983 -60053.30203125
entropy T*S EENTRO = -0.00066084
eigenvalues EBANDS = -2501.70382048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30800861 eV
energy without entropy = -417.30734777 energy(sigma->0) = -417.30778833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.8729942E-01 (-0.7583757E-03)
number of electron 674.0000011 magnetization -0.2732002
augmentation part 200.2284563 magnetization -0.2014958
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.006862 electrons x Angstroem
Tr[quadrupol] -14250.024825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.422889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56345E-01 rms(broyden)= 0.56343E-01
rms(prec ) = 0.61624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
24.1185 2.9370 2.9370 2.0738 1.7234 1.5769 1.5769 1.0923 1.0923 0.8063
0.8063 0.6917 0.6917 0.6488 0.5589 0.5589 0.1065 0.4178 0.3185 0.3185
0.3581 0.3118 0.3118 0.2583 0.2487 0.2552 0.2075 0.1919 0.1694 0.1668
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22949281
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406750.16688628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68010968
PAW double counting = 61667.64305702 -60046.32662304
entropy T*S EENTRO = -0.00061620
eigenvalues EBANDS = -2512.85590809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39530803 eV
energy without entropy = -417.39469183 energy(sigma->0) = -417.39510263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11857
total energy-change (2. order) :-0.9547709E-01 (-0.1360605E-02)
number of electron 674.0000011 magnetization -0.5028652
augmentation part 200.2303351 magnetization -0.2602070
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.013851 electrons x Angstroem
Tr[quadrupol] -14249.551912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.812305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55795E-01 rms(broyden)= 0.55794E-01
rms(prec ) = 0.58919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
24.3201 4.4553 2.3027 2.3027 1.7052 1.5079 1.5079 1.2694 1.2694 0.8412
0.8412 0.6891 0.6891 0.6185 0.6185 0.6017 0.5036 0.1065 0.3684 0.3684
0.3185 0.3185 0.3089 0.3027 0.2591 0.2484 0.2524 0.2075 0.1919 0.1693
0.1671 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84007275
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406735.71887216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55024106
PAW double counting = 61669.00923816 -60047.66810199
entropy T*S EENTRO = 0.00003641
eigenvalues EBANDS = -2526.90546542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49078512 eV
energy without entropy = -417.49082153 energy(sigma->0) = -417.49079726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11551
total energy-change (2. order) :-0.7611573E-01 (-0.7944693E-03)
number of electron 674.0000011 magnetization -0.4038967
augmentation part 200.2291224 magnetization -0.1368289
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.032547 electrons x Angstroem
Tr[quadrupol] -14249.285174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.714620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51027E-01 rms(broyden)= 0.51026E-01
rms(prec ) = 0.52653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
24.3201 5.0487 2.4981 2.4981 1.6271 1.4647 1.4647 1.3307 1.3307 0.8737
0.8737 0.6892 0.6892 0.6622 0.6622 0.5412 0.5412 0.1065 0.4115 0.3694
0.3185 0.3185 0.3152 0.3152 0.2811 0.2591 0.2486 0.2475 0.2075 0.1919
0.1693 0.1671 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.93773262
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406728.32855339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47213491
PAW double counting = 61670.06002234 -60048.67985200
entropy T*S EENTRO = 0.00020051
eigenvalues EBANDS = -2533.43065191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56690085 eV
energy without entropy = -417.56710136 energy(sigma->0) = -417.56696768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11617
total energy-change (2. order) :-0.5597294E-01 (-0.6454413E-03)
number of electron 674.0000011 magnetization -0.2861635
augmentation part 200.2240162 magnetization -0.0695886
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.048913 electrons x Angstroem
Tr[quadrupol] -14249.161972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -2.430846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38568E-01 rms(broyden)= 0.38567E-01
rms(prec ) = 0.40307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
24.3309 5.5435 2.5868 2.5868 1.4724 1.4724 1.5587 1.3681 1.3681 0.8947
0.8947 0.6904 0.6904 0.7099 0.7099 0.5499 0.5213 0.5213 0.1065 0.3791
0.3645 0.3185 0.3185 0.3059 0.3059 0.2586 0.2559 0.2478 0.2075 0.1919
0.2226 0.1693 0.1671 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22146753
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406725.69290129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44238560
PAW double counting = 61667.33159278 -60045.85136629
entropy T*S EENTRO = 0.00026264
eigenvalues EBANDS = -2535.47638083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62287379 eV
energy without entropy = -417.62313642 energy(sigma->0) = -417.62296133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11121
total energy-change (2. order) :-0.3802276E-01 (-0.2655673E-03)
number of electron 674.0000011 magnetization -0.2338410
augmentation part 200.2213386 magnetization -0.0639161
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.059838 electrons x Angstroem
Tr[quadrupol] -14249.110292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -2.795254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32421E-01 rms(broyden)= 0.32420E-01
rms(prec ) = 0.34289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
24.4268 6.1458 2.6299 2.6299 1.4603 1.4603 1.5805 1.4355 1.4355 0.8591
0.8591 0.8241 0.8241 0.6911 0.6911 0.5937 0.5630 0.5630 0.1065 0.4004
0.3674 0.3185 0.3185 0.3134 0.3106 0.2820 0.2591 0.2485 0.2485 0.2075
0.1919 0.1693 0.1671 0.1652 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85702411
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406724.66740775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42128532
PAW double counting = 61665.66726261 -60044.13517103
entropy T*S EENTRO = 0.00004728
eigenvalues EBANDS = -2536.20600317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66089655 eV
energy without entropy = -417.66094383 energy(sigma->0) = -417.66091231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.5289987E-01 (-0.3514198E-03)
number of electron 674.0000011 magnetization -0.2498021
augmentation part 200.2206658 magnetization -0.1217219
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.072671 electrons x Angstroem
Tr[quadrupol] -14249.027362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction -3.177882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20862E-01 rms(broyden)= 0.20861E-01
rms(prec ) = 0.21646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5787
24.5936 7.5806 2.7197 2.7197 1.7350 1.7350 1.4901 1.4901 1.2824 0.9080
0.9080 0.6904 0.6904 0.7358 0.7358 0.7419 0.7419 0.5603 0.5603 0.1065
0.3913 0.3616 0.3185 0.3185 0.3106 0.3106 0.2709 0.2591 0.2490 0.2473
0.2075 0.1919 0.1650 0.1693 0.1671 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47434714
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406722.55096463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37221703
PAW double counting = 61667.45028346 -60045.92556931
entropy T*S EENTRO = -0.00008780
eigenvalues EBANDS = -2537.93608837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71379642 eV
energy without entropy = -417.71370862 energy(sigma->0) = -417.71376715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11556
total energy-change (2. order) :-0.6423419E-01 (-0.2579718E-03)
number of electron 674.0000011 magnetization -0.1733543
augmentation part 200.2222699 magnetization -0.0648753
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.082612 electrons x Angstroem
Tr[quadrupol] -14248.938682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction -3.366111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17563E-01 rms(broyden)= 0.17562E-01
rms(prec ) = 0.19535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
24.6253 9.1734 2.8781 2.8781 1.7656 1.7656 1.5423 1.5423 1.2865 0.9652
0.9652 0.9917 0.7889 0.7889 0.6902 0.6902 0.6271 0.5493 0.5493 0.1065
0.4059 0.3185 0.3185 0.3679 0.3505 0.3084 0.3084 0.2687 0.2590 0.2487
0.2469 0.2075 0.1919 0.1693 0.1649 0.1671 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28607217
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406719.82004031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29869651
PAW double counting = 61671.41893183 -60049.95546954
entropy T*S EENTRO = -0.00014003
eigenvalues EBANDS = -2540.40814731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77803061 eV
energy without entropy = -417.77789058 energy(sigma->0) = -417.77798394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11773
total energy-change (2. order) :-0.9940085E-01 (-0.2575711E-03)
number of electron 674.0000011 magnetization -0.0763293
augmentation part 200.2233789 magnetization -0.0089926
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.092809 electrons x Angstroem
Tr[quadrupol] -14248.895325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction -3.504696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10883E-01 rms(broyden)= 0.10883E-01
rms(prec ) = 0.11298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6376
24.4463 10.6273 2.9891 2.9891 2.1671 1.5560 1.5560 1.5340 1.5340 1.0087
1.0087 0.9854 0.8019 0.8019 0.6903 0.6903 0.6305 0.5817 0.5817 0.5262
0.1065 0.3923 0.3659 0.3185 0.3185 0.3193 0.3078 0.3048 0.2656 0.2588
0.2490 0.2463 0.2075 0.1919 0.1693 0.1649 0.1671 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14743560
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406718.58526574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20348241
PAW double counting = 61672.80655428 -60051.36536125
entropy T*S EENTRO = -0.00017300
eigenvalues EBANDS = -2541.48616984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87743146 eV
energy without entropy = -417.87725846 energy(sigma->0) = -417.87737380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10957
total energy-change (2. order) :-0.3074876E-01 (-0.5857366E-04)
number of electron 674.0000011 magnetization -0.0420926
augmentation part 200.2239685 magnetization -0.0081581
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.099717 electrons x Angstroem
Tr[quadrupol] -14248.909140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -3.468038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72847E-02 rms(broyden)= 0.72842E-02
rms(prec ) = 0.78810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
24.3812 11.4046 3.0598 3.0598 2.3435 1.5505 1.5505 1.5802 1.5802 1.0360
1.0360 0.9588 0.8227 0.8227 0.6903 0.6903 0.6342 0.5734 0.5734 0.5786
0.1065 0.4197 0.3185 0.3185 0.3798 0.3599 0.3117 0.3117 0.2898 0.2651
0.2590 0.2486 0.2465 0.2075 0.1919 0.1693 0.1649 0.1671 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.18405473
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406718.89761477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17756119
PAW double counting = 61673.67630402 -60052.25152042
entropy T*S EENTRO = -0.00023821
eigenvalues EBANDS = -2541.19879284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90818023 eV
energy without entropy = -417.90794201 energy(sigma->0) = -417.90810082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) :-0.5919493E-02 (-0.1924091E-04)
number of electron 674.0000011 magnetization -0.0231843
augmentation part 200.2251414 magnetization -0.0028240
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.104540 electrons x Angstroem
Tr[quadrupol] -14248.924154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction -3.323888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43167E-02 rms(broyden)= 0.43163E-02
rms(prec ) = 0.48696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6250
24.3384 11.7236 3.0432 3.0432 2.4029 1.6956 1.6956 1.5373 1.5373 1.0597
1.0223 1.0223 0.8250 0.8250 0.6904 0.6904 0.6762 0.6252 0.6252 0.5561
0.5561 0.1065 0.3924 0.3680 0.3185 0.3185 0.3349 0.3079 0.3079 0.2075
0.2730 0.2601 0.2578 0.2463 0.2490 0.1919 0.1693 0.1649 0.1671 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.32817553
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406719.07702054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17043460
PAW double counting = 61674.73151854 -60053.33167641
entropy T*S EENTRO = -0.00028938
eigenvalues EBANDS = -2541.13730813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91409972 eV
energy without entropy = -417.91381034 energy(sigma->0) = -417.91400326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8527
total energy-change (2. order) :-0.5702523E-03 (-0.6366715E-05)
number of electron 674.0000011 magnetization -0.0043751
augmentation part 200.2251063 magnetization 0.0094394
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.107186 electrons x Angstroem
Tr[quadrupol] -14248.949250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction -3.088200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30503E-02 rms(broyden)= 0.30501E-02
rms(prec ) = 0.35873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6114
24.3177 11.9036 3.0278 3.0278 2.4168 1.7895 1.7895 1.5322 1.5322 1.2139
1.0498 1.0498 0.8360 0.8360 0.6904 0.6904 0.7425 0.6686 0.6686 0.5612
0.5612 0.1065 0.3940 0.3940 0.3185 0.3185 0.3589 0.3165 0.3074 0.3074
0.2075 0.1919 0.2671 0.2589 0.2510 0.2457 0.2475 0.1693 0.1649 0.1671
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56384664
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406719.50958852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17174780
PAW double counting = 61674.44904020 -60053.05050682
entropy T*S EENTRO = -0.00028467
eigenvalues EBANDS = -2540.94099067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91466997 eV
energy without entropy = -417.91438530 energy(sigma->0) = -417.91457508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7971
total energy-change (2. order) :-0.4099029E-03 (-0.3762192E-05)
number of electron 674.0000011 magnetization 0.0035298
augmentation part 200.2248478 magnetization 0.0106265
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.109706 electrons x Angstroem
Tr[quadrupol] -14248.977024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000352 eV
added-field ion interaction -2.833497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19909E-02 rms(broyden)= 0.19907E-02
rms(prec ) = 0.22826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6009
24.3040 11.9776 3.0834 3.0834 2.3820 1.8834 1.8834 1.5264 1.5264 1.2991
1.0659 1.0659 0.8627 0.8627 0.6904 0.6904 0.7613 0.7613 0.7234 0.5641
0.5641 0.5395 0.1065 0.4008 0.3185 0.3185 0.3772 0.3566 0.3121 0.3121
0.2989 0.2075 0.1919 0.2666 0.2591 0.2486 0.2474 0.2445 0.1693 0.1649
0.1671 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.81853364
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406720.09570496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17368070
PAW double counting = 61673.90196728 -60052.50338156
entropy T*S EENTRO = -0.00029964
eigenvalues EBANDS = -2540.61194141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91507987 eV
energy without entropy = -417.91478023 energy(sigma->0) = -417.91497999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7274
total energy-change (2. order) :-0.4022338E-03 (-0.1712212E-05)
number of electron 674.0000011 magnetization 0.0160297
augmentation part 200.2249355 magnetization 0.0198998
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.113455 electrons x Angstroem
Tr[quadrupol] -14248.768614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -6.992409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32831E-02 rms(broyden)= 0.32830E-02
rms(prec ) = 0.45741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5850
24.2831 12.0358 2.9397 2.9397 2.4803 2.4803 1.5308 1.5308 1.5311 1.5311
1.0345 1.0345 0.9303 0.9303 0.8437 0.8437 0.6904 0.6904 0.6724 0.5973
0.5673 0.5673 0.1065 0.4122 0.3777 0.3705 0.3185 0.3185 0.3234 0.3100
0.3005 0.3005 0.2075 0.1919 0.2662 0.2590 0.2490 0.2468 0.2438 0.1693
0.1649 0.1671 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.65959717
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406720.43599285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17363941
PAW double counting = 61673.84744233 -60052.45352127
entropy T*S EENTRO = -0.00031432
eigenvalues EBANDS = -2536.10839865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91548211 eV
energy without entropy = -417.91516779 energy(sigma->0) = -417.91537733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7050
total energy-change (2. order) :-0.2420802E-03 (-0.1319716E-05)
number of electron 674.0000011 magnetization 0.0143653
augmentation part 200.2247654 magnetization 0.0139359
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.117920 electrons x Angstroem
Tr[quadrupol] -14248.685092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction -9.026717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32972E-02 rms(broyden)= 0.32971E-02
rms(prec ) = 0.48311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
24.2922 12.0709 3.0048 3.0048 2.6217 2.6217 1.5305 1.5305 1.6130 1.6130
1.2198 1.0572 1.0572 0.8362 0.8362 0.8213 0.6903 0.6903 0.6514 0.6514
0.5759 0.5759 0.5534 0.1065 0.3907 0.3907 0.3185 0.3185 0.3578 0.3205
0.3080 0.3080 0.2075 0.1919 0.2829 0.2660 0.2590 0.2486 0.2471 0.2427
0.1693 0.1671 0.1677 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.62525919
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406720.90627845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17529114
PAW double counting = 61673.37557235 -60051.97938312
entropy T*S EENTRO = -0.00031217
eigenvalues EBANDS = -2533.60793919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91572419 eV
energy without entropy = -417.91541202 energy(sigma->0) = -417.91562013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6404
total energy-change (2. order) :-0.2913067E-03 (-0.5573512E-06)
number of electron 674.0000011 magnetization 0.0076646
augmentation part 200.2247815 magnetization 0.0070121
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.119487 electrons x Angstroem
Tr[quadrupol] -14248.636396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction -10.216224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14259E-02 rms(broyden)= 0.14257E-02
rms(prec ) = 0.18762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6171
24.2004 12.0652 3.8327 2.4411 2.1743 2.1743 1.5084 1.5084 1.4065 1.4065
1.0728 0.8353 0.8353 0.7073 0.7073 0.5934 0.5593 0.5593 0.5127 0.5127
0.0808 0.4009 0.3891 0.3588 0.1649 0.1692 0.1671 0.1676 0.1919 0.2075
0.3202 0.3202 0.3063 0.2930 0.2710 0.2652 0.2584 0.2430 0.2467 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.43574151
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406721.14370987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17576539
PAW double counting = 61673.05941900 -60051.66119716
entropy T*S EENTRO = -0.00030137
eigenvalues EBANDS = -2532.18379906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91601550 eV
energy without entropy = -417.91571412 energy(sigma->0) = -417.91591504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6665
total energy-change (2. order) :-0.3465683E-03 (-0.6994067E-06)
number of electron 674.0000011 magnetization 0.0073924
augmentation part 200.2250368 magnetization 0.0078916
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.119690 electrons x Angstroem
Tr[quadrupol] -14248.622703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -10.590669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10536E-02 rms(broyden)= 0.10533E-02
rms(prec ) = 0.12875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5949
24.1988 12.0511 3.8679 2.4892 2.2297 2.2297 1.4974 1.4974 1.4158 1.4158
1.0509 0.8415 0.8415 0.7010 0.7010 0.6343 0.6343 0.6164 0.5392 0.5392
0.0462 0.4126 0.3991 0.3565 0.3565 0.1649 0.1693 0.1670 0.1676 0.1919
0.2075 0.3208 0.3082 0.2969 0.2969 0.2743 0.2653 0.2585 0.2424 0.2488
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.06129554
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406721.28584154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17478125
PAW double counting = 61673.21997612 -60051.82626886
entropy T*S EENTRO = -0.00030705
eigenvalues EBANDS = -2531.66206359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91636206 eV
energy without entropy = -417.91605501 energy(sigma->0) = -417.91625971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5048
total energy-change (2. order) :-0.1098187E-03 (-0.1630719E-06)
number of electron 674.0000011 magnetization 0.0049899
augmentation part 200.2249002 magnetization 0.0055788
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.120019 electrons x Angstroem
Tr[quadrupol] -14248.624844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -10.619745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76084E-03 rms(broyden)= 0.76059E-03
rms(prec ) = 0.94054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
24.2270 12.0248 3.9544 2.5576 2.2443 2.2443 1.4942 1.4942 1.4365 1.4365
1.1379 0.9222 0.9222 0.7390 0.7390 0.6800 0.6800 0.6207 0.5858 0.5858
0.5252 0.0562 0.3966 0.3966 0.3584 0.3349 0.1649 0.1693 0.1671 0.1676
0.1919 0.2075 0.3207 0.3061 0.2983 0.2914 0.2655 0.2622 0.2583 0.2424
0.2488 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.03221671
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406721.47477535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17537683
PAW double counting = 61673.08358315 -60051.68889896
entropy T*S EENTRO = -0.00030716
eigenvalues EBANDS = -2531.44573317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91647188 eV
energy without entropy = -417.91616472 energy(sigma->0) = -417.91636949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4891
total energy-change (2. order) :-0.2269443E-03 (-0.1348039E-06)
number of electron 674.0000011 magnetization 0.0012576
augmentation part 200.2248139 magnetization 0.0023579
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.119952 electrons x Angstroem
Tr[quadrupol] -14248.643417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -10.255957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78184E-03 rms(broyden)= 0.78159E-03
rms(prec ) = 0.10821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
24.2355 11.9984 4.0678 2.6951 2.1689 2.0977 2.0977 1.4892 1.4892 1.2632
1.2632 1.0224 1.0224 0.7919 0.7919 0.6734 0.6734 0.5798 0.5798 0.5918
0.5918 0.0574 0.4260 0.3991 0.3684 0.3684 0.1649 0.1693 0.1671 0.1676
0.1919 0.2075 0.3243 0.3204 0.3061 0.2962 0.2923 0.2423 0.2488 0.2467
0.2656 0.2629 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.39600566
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406721.64121202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17576862
PAW double counting = 61672.97976648 -60051.58458214
entropy T*S EENTRO = -0.00030500
eigenvalues EBANDS = -2531.64420648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91669883 eV
energy without entropy = -417.91639382 energy(sigma->0) = -417.91659716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4679
total energy-change (2. order) :-0.3076753E-03 (-0.1296357E-06)
number of electron 674.0000011 magnetization -0.0008091
augmentation part 200.2247376 magnetization 0.0009528
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.120153 electrons x Angstroem
Tr[quadrupol] -14248.659104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction -9.914660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48212E-03 rms(broyden)= 0.48169E-03
rms(prec ) = 0.51453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5777
24.2362 11.9842 4.3387 3.0871 2.2669 2.1221 2.1221 1.5015 1.5015 1.3341
1.3341 0.9967 0.9967 0.8205 0.8205 0.6956 0.6956 0.6065 0.6065 0.5789
0.5789 0.5311 0.0510 0.3972 0.3972 0.3581 0.3534 0.1649 0.1693 0.1671
0.1676 0.1919 0.2075 0.3207 0.3109 0.3038 0.2881 0.2881 0.2655 0.2625
0.2584 0.2423 0.2488 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.73730088
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406721.77273857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17594055
PAW double counting = 61672.91393865 -60051.51896228
entropy T*S EENTRO = -0.00030847
eigenvalues EBANDS = -2531.85424332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91700650 eV
energy without entropy = -417.91669803 energy(sigma->0) = -417.91690368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4774
total energy-change (2. order) :-0.3545734E-03 (-0.1820220E-06)
number of electron 674.0000011 magnetization -0.0002688
augmentation part 200.2246969 magnetization 0.0015710
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.120160 electrons x Angstroem
Tr[quadrupol] -14248.693084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction -9.198206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38966E-03 rms(broyden)= 0.38917E-03
rms(prec ) = 0.41252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
20.6997 11.7541 4.3536 2.9166 2.2399 2.1181 1.6039 1.6039 1.4771 1.2951
0.9931 0.7924 0.7924 0.7514 0.6526 0.5934 0.5934 0.5797 0.0483 0.4855
0.4306 0.3941 0.3737 0.1920 0.1649 0.1693 0.1671 0.1674 0.3502 0.3269
0.3127 0.3127 0.2319 0.2997 0.2731 0.2437 0.2471 0.2527 0.2650 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.45375522
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406721.91623041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17604265
PAW double counting = 61672.91376595 -60051.51952524
entropy T*S EENTRO = -0.00030590
eigenvalues EBANDS = -2532.42692942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91736108 eV
energy without entropy = -417.91705518 energy(sigma->0) = -417.91725911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.2821932E-03 (-0.1294190E-06)
number of electron 674.0000011 magnetization 0.0005792
augmentation part 200.2247020 magnetization 0.0018699
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.120009 electrons x Angstroem
Tr[quadrupol] -14248.726717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -8.470506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49945E-03 rms(broyden)= 0.49906E-03
rms(prec ) = 0.65120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
20.7419 11.7576 4.4154 3.1793 2.2063 2.2063 1.6111 1.6111 1.4310 1.4310
1.0202 0.8002 0.8002 0.7871 0.6764 0.6764 0.6339 0.5575 0.5575 0.0484
0.4170 0.4170 0.3937 0.1920 0.1649 0.1693 0.1671 0.1673 0.3700 0.3482
0.3233 0.3152 0.3152 0.2305 0.2991 0.2440 0.2470 0.2528 0.2601 0.2650
0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.18145564
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406721.98829627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17589475
PAW double counting = 61672.99673389 -60051.60349835
entropy T*S EENTRO = -0.00030868
eigenvalues EBANDS = -2533.08169033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91764327 eV
energy without entropy = -417.91733459 energy(sigma->0) = -417.91754037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3436
total energy-change (2. order) :-0.1558586E-03 (-0.5170532E-07)
number of electron 674.0000011 magnetization 0.0008304
augmentation part 200.2246721 magnetization 0.0016737
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.119932 electrons x Angstroem
Tr[quadrupol] -14248.761035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -7.749425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37143E-03 rms(broyden)= 0.37092E-03
rms(prec ) = 0.47133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
20.7316 11.7568 4.7225 3.4564 2.2421 2.2421 1.6066 1.6066 1.5034 1.5034
1.1119 1.0047 0.7845 0.7845 0.7773 0.6498 0.6095 0.6095 0.5813 0.0510
0.4509 0.4509 0.3978 0.3702 0.3636 0.1919 0.1650 0.1692 0.1671 0.1673
0.3379 0.3277 0.3084 0.3084 0.2982 0.2267 0.2700 0.2651 0.2579 0.2433
0.2509 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.90253778
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406722.05127609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17598981
PAW double counting = 61673.00932091 -60051.61633535
entropy T*S EENTRO = -0.00030686
eigenvalues EBANDS = -2533.73979541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91779913 eV
energy without entropy = -417.91749226 energy(sigma->0) = -417.91769684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3857
total energy-change (2. order) :-0.1964292E-03 (-0.7282227E-07)
number of electron 674.0000011 magnetization -0.0000031
augmentation part 200.2246451 magnetization 0.0005190
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.119877 electrons x Angstroem
Tr[quadrupol] -14248.794733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction -7.030516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27535E-03 rms(broyden)= 0.27466E-03
rms(prec ) = 0.33519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
20.6839 11.7412 5.5879 3.7178 2.3078 2.3078 1.5904 1.5904 1.7775 1.6010
1.3190 0.9690 0.7971 0.7971 0.7887 0.6577 0.6577 0.6033 0.6033 0.5776
0.0516 0.4322 0.4322 0.3935 0.3718 0.1922 0.1650 0.1692 0.1671 0.1673
0.3460 0.2223 0.3299 0.3153 0.3153 0.2994 0.2914 0.2696 0.2651 0.2577
0.2432 0.2508 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.62144643
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406722.11826783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17602326
PAW double counting = 61673.01649895 -60051.62372633
entropy T*S EENTRO = -0.00030989
eigenvalues EBANDS = -2534.39172621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91799556 eV
energy without entropy = -417.91768566 energy(sigma->0) = -417.91789226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.1562516E-03 (-0.6803796E-07)
number of electron 674.0000011 magnetization -0.0009595
augmentation part 200.2246383 magnetization -0.0004336
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.119778 electrons x Angstroem
Tr[quadrupol] -14248.828558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction -6.309966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23214E-03 rms(broyden)= 0.23133E-03
rms(prec ) = 0.28641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5620
20.7886 11.7152 6.3704 3.9123 2.3299 2.2958 1.9873 1.6047 1.6047 1.4728
1.3919 0.9351 0.9351 0.7646 0.7646 0.7772 0.6466 0.6150 0.6150 0.0534
0.5632 0.4538 0.4538 0.4134 0.1922 0.1650 0.1671 0.1673 0.1692 0.3889
0.3718 0.2222 0.3473 0.3250 0.3154 0.3154 0.2432 0.2469 0.2506 0.2576
0.2652 0.2691 0.2993 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.34199764
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406722.15016926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17596830
PAW double counting = 61673.00449616 -60051.61174219
entropy T*S EENTRO = -0.00031011
eigenvalues EBANDS = -2535.08045842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91815181 eV
energy without entropy = -417.91784170 energy(sigma->0) = -417.91804844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3371
total energy-change (2. order) :-0.8894248E-04 (-0.4814703E-07)
number of electron 674.0000011 magnetization -0.0021070
augmentation part 200.2246285 magnetization -0.0014771
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.119744 electrons x Angstroem
Tr[quadrupol] -14248.844904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -5.950912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11962E-03 rms(broyden)= 0.11803E-03
rms(prec ) = 0.12582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
12.0888 7.4309 7.4309 3.4879 2.4118 2.1424 1.8459 1.4735 1.4735 0.9919
0.9919 0.8925 0.8925 0.7775 0.7775 0.6903 0.6028 0.5747 0.5747 0.0646
0.4682 0.4110 0.3796 0.1649 0.1693 0.1673 0.1670 0.3560 0.3339 0.3183
0.3112 0.2979 0.2842 0.2680 0.2644 0.2406 0.2417 0.2465 0.2511 0.3287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.70105151
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406722.15267897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17590373
PAW double counting = 61672.98597977 -60051.59306547
entropy T*S EENTRO = -0.00031044
eigenvalues EBANDS = -2535.43718695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91824075 eV
energy without entropy = -417.91793031 energy(sigma->0) = -417.91813727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.5371499E-04 (-0.5116658E-07)
number of electron 674.0000011 magnetization -0.0013272
augmentation part 200.2246431 magnetization -0.0005634
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.119670 electrons x Angstroem
Tr[quadrupol] -14248.879731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -5.233156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12192E-03 rms(broyden)= 0.12037E-03
rms(prec ) = 0.13166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
12.1278 7.7378 7.7378 3.5320 2.4786 2.1209 1.8751 1.4787 1.4787 1.1344
1.1344 0.9115 0.9115 0.7840 0.7840 0.7291 0.6200 0.5718 0.5718 0.0631
0.5017 0.4595 0.4101 0.3765 0.1650 0.1692 0.1672 0.1670 0.3550 0.3305
0.3184 0.3058 0.3058 0.2959 0.2404 0.2419 0.2465 0.2514 0.2681 0.2644
0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.41880802
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406722.14220070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17580078
PAW double counting = 61672.96654897 -60051.57345907
entropy T*S EENTRO = -0.00030987
eigenvalues EBANDS = -2536.16554867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91829447 eV
energy without entropy = -417.91798459 energy(sigma->0) = -417.91819117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.1855083E-04 (-0.2041004E-07)
number of electron 674.0000011 magnetization -0.0005565
augmentation part 200.2246323 magnetization -0.0000741
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.119685 electrons x Angstroem
Tr[quadrupol] -14248.915286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -4.519616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70793E-04 rms(broyden)= 0.68087E-04
rms(prec ) = 0.72922E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
12.1615 7.8758 7.8758 3.5082 2.5480 2.1181 1.9967 1.6602 1.4552 1.1094
1.1094 0.9246 0.9246 0.8202 0.7518 0.7518 0.0627 0.6649 0.6185 0.5668
0.5668 0.4504 0.4140 0.1650 0.1692 0.1672 0.1670 0.3730 0.3672 0.3551
0.3300 0.3118 0.3118 0.2965 0.2965 0.2407 0.2420 0.2466 0.2513 0.2683
0.2643 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.13234833
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406722.14346766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17581303
PAW double counting = 61672.96765784 -60051.57448486
entropy T*S EENTRO = -0.00031005
eigenvalues EBANDS = -2536.87793572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91831302 eV
energy without entropy = -417.91800297 energy(sigma->0) = -417.91820967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2595
total energy-change (2. order) :-0.8277253E-05 (-0.1410382E-07)
number of electron 674.0000011 magnetization -0.0005565
augmentation part 200.2246323 magnetization -0.0000741
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.119701 electrons x Angstroem
Tr[quadrupol] -14248.951181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -3.805915 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84604861
Ewald energy TEWEN = 356813.45143276
-Hartree energ DENC = -406722.14329104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17582166
PAW double counting = 61672.97267697 -60051.57947342
entropy T*S EENTRO = -0.00031040
eigenvalues EBANDS = -2537.59185974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91832129 eV
energy without entropy = -417.91801089 energy(sigma->0) = -417.91821783
--------------------------------------------------------------------------------------------------------
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 -73.8417 2 -73.8432 3 -73.8455 4 -73.8487 5 -73.8300
6 -73.8210 7 -73.8304 8 -73.8324 9 -73.8552 10 -73.8374
11 -73.8541 12 -73.8255 13 -73.8464 14 -73.8514 15 -73.8547
16 -73.8411 17 -74.3677 18 -74.3706 19 -74.3527 20 -74.3418
21 -74.3702 22 -74.3643 23 -74.3501 24 -74.3678 25 -74.3370
26 -74.3603 27 -74.3577 28 -74.3637 29 -74.3743 30 -74.3722
31 -74.3670 32 -74.3344 33 -74.3606 34 -74.3518 35 -74.3645
36 -74.3673 37 -74.3635 38 -74.3571 39 -74.3583 40 -74.3662
41 -74.3407 42 -74.3506 43 -74.3497 44 -74.3373 45 -74.3334
46 -74.3562 47 -74.3847 48 -74.3554 49 -73.8421 50 -73.8594
51 -73.8549 52 -73.8732 53 -74.2329 54 -73.8251 55 -73.8472
56 -73.8665 57 -73.8711 58 -73.8498 59 -73.8570 60 -73.8469
61 -73.8711 62 -73.8399 63 -73.8246 64 -73.8692 65 -40.0575
66 -39.8242 67 -39.4784 68 -40.7526 69 -76.8860 70 -77.1763
71 -76.9773 72 -75.9786 73 -95.1110
E-fermi : -0.1936 XC(G=0): -5.1078 alpha+bet : -5.3894
Fermi energy: -0.1936144915
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6115 1.00000
2 -21.5635 1.00000
3 -21.0832 1.00000
4 -20.6304 1.00000
5 -12.6354 1.00000
6 -9.7921 1.00000
7 -9.7603 1.00000
8 -9.4636 1.00000
9 -8.4454 1.00000
10 -7.9723 1.00000
11 -7.9506 1.00000
12 -7.9500 1.00000
13 -7.9463 1.00000
14 -7.9436 1.00000
15 -7.9407 1.00000
16 -7.7404 1.00000
17 -7.3144 1.00000
18 -7.2658 1.00000
19 -7.1834 1.00000
20 -7.0269 1.00000
21 -7.0175 1.00000
22 -7.0139 1.00000
23 -6.9532 1.00000
24 -6.8766 1.00000
25 -6.8747 1.00000
26 -6.8728 1.00000
27 -6.8640 1.00000
28 -6.8616 1.00000
29 -6.8589 1.00000
30 -6.8548 1.00000
31 -6.8497 1.00000
32 -6.6142 1.00000
33 -6.4126 1.00000
34 -6.4092 1.00000
35 -6.3930 1.00000
36 -6.1241 1.00000
37 -6.1217 1.00000
38 -6.1149 1.00000
39 -6.1107 1.00000
40 -6.1088 1.00000
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42 -6.1059 1.00000
43 -6.1050 1.00000
44 -6.1014 1.00000
45 -6.0994 1.00000
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47 -6.0950 1.00000
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49 -6.0890 1.00000
50 -6.0826 1.00000
51 -6.0169 1.00000
52 -6.0133 1.00000
53 -6.0084 1.00000
54 -5.9497 1.00000
55 -5.9461 1.00000
56 -5.9384 1.00000
57 -5.9380 1.00000
58 -5.9344 1.00000
59 -5.9261 1.00000
60 -5.7690 1.00000
61 -5.7635 1.00000
62 -5.7600 1.00000
63 -5.7522 1.00000
64 -5.7433 1.00000
65 -5.7303 1.00000
66 -5.6296 1.00000
67 -5.6270 1.00000
68 -5.6238 1.00000
69 -5.6210 1.00000
70 -5.6163 1.00000
71 -5.6136 1.00000
72 -5.5104 1.00000
73 -5.2930 1.00000
74 -5.2769 1.00000
75 -5.2752 1.00000
76 -5.2741 1.00000
77 -5.2708 1.00000
78 -5.2634 1.00000
79 -5.2232 1.00000
80 -5.1878 1.00000
81 -5.1789 1.00000
82 -5.1506 1.00000
83 -5.1205 1.00000
84 -5.1182 1.00000
85 -5.1139 1.00000
86 -5.1089 1.00000
87 -5.1055 1.00000
88 -5.0872 1.00000
89 -5.0775 1.00000
90 -5.0738 1.00000
91 -5.0718 1.00000
92 -5.0703 1.00000
93 -5.0647 1.00000
94 -5.0599 1.00000
95 -4.7644 1.00000
96 -4.6790 1.00000
97 -4.6681 1.00000
98 -4.6669 1.00000
99 -4.6576 1.00000
100 -4.6521 1.00000
101 -4.6315 1.00000
102 -4.6137 1.00000
103 -4.6132 1.00000
104 -4.6108 1.00000
105 -4.6069 1.00000
106 -4.6032 1.00000
107 -4.6014 1.00000
108 -4.5998 1.00000
109 -4.5954 1.00000
110 -4.5951 1.00000
111 -4.5905 1.00000
112 -4.5817 1.00000
113 -4.5271 1.00000
114 -4.4711 1.00000
115 -4.4687 1.00000
116 -4.4677 1.00000
117 -4.4649 1.00000
118 -4.4604 1.00000
119 -4.3730 1.00000
120 -4.1953 1.00000
121 -4.1924 1.00000
122 -4.1880 1.00000
123 -4.1803 1.00000
124 -4.1772 1.00000
125 -4.1735 1.00000
126 -4.1709 1.00000
127 -4.1681 1.00000
128 -4.1550 1.00000
129 -4.1053 1.00000
130 -4.0988 1.00000
131 -4.0840 1.00000
132 -4.0525 1.00000
133 -4.0326 1.00000
134 -4.0236 1.00000
135 -4.0208 1.00000
136 -4.0154 1.00000
137 -4.0143 1.00000
138 -4.0004 1.00000
139 -3.9099 1.00000
140 -3.8897 1.00000
141 -3.8824 1.00000
142 -3.8815 1.00000
143 -3.8765 1.00000
144 -3.8704 1.00000
145 -3.8534 1.00000
146 -3.8509 1.00000
147 -3.8456 1.00000
148 -3.8401 1.00000
149 -3.7427 1.00000
150 -3.7394 1.00000
151 -3.7328 1.00000
152 -3.6531 1.00000
153 -3.6509 1.00000
154 -3.6472 1.00000
155 -3.6449 1.00000
156 -3.6362 1.00000
157 -3.6163 1.00000
158 -3.5475 1.00000
159 -3.5367 1.00000
160 -3.5339 1.00000
161 -3.4095 1.00000
162 -3.4006 1.00000
163 -3.3948 1.00000
164 -3.3913 1.00000
165 -3.3857 1.00000
166 -3.3830 1.00000
167 -3.3144 1.00000
168 -3.2964 1.00000
169 -3.2958 1.00000
170 -3.2932 1.00000
171 -3.2818 1.00000
172 -3.2788 1.00000
173 -3.2718 1.00000
174 -3.2692 1.00000
175 -3.2254 1.00000
176 -3.2214 1.00000
177 -3.2191 1.00000
178 -3.2074 1.00000
179 -3.1999 1.00000
180 -3.1986 1.00000
181 -3.1968 1.00000
182 -3.1943 1.00000
183 -3.1926 1.00000
184 -3.1910 1.00000
185 -3.1866 1.00000
186 -3.1846 1.00000
187 -3.1827 1.00000
188 -3.1804 1.00000
189 -3.1755 1.00000
190 -3.1699 1.00000
191 -3.1664 1.00000
192 -3.1599 1.00000
193 -3.1558 1.00000
194 -3.1521 1.00000
195 -3.0753 1.00000
196 -3.0675 1.00000
197 -3.0590 1.00000
198 -3.0527 1.00000
199 -3.0496 1.00000
200 -3.0422 1.00000
201 -3.0197 1.00000
202 -3.0088 1.00000
203 -2.9997 1.00000
204 -2.9963 1.00000
205 -2.9880 1.00000
206 -2.9638 1.00000
207 -2.9389 1.00000
208 -2.9034 1.00000
209 -2.8975 1.00000
210 -2.8941 1.00000
211 -2.8819 1.00000
212 -2.8763 1.00000
213 -2.8667 1.00000
214 -2.8593 1.00000
215 -2.8273 1.00000
216 -2.7979 1.00000
217 -2.5882 1.00000
218 -2.4925 1.00000
219 -2.4837 1.00000
220 -2.4809 1.00000
221 -2.4786 1.00000
222 -2.4710 1.00000
223 -2.4697 1.00000
224 -2.4508 1.00000
225 -2.4270 1.00000
226 -2.4247 1.00000
227 -2.4199 1.00000
228 -2.4179 1.00000
229 -2.4119 1.00000
230 -2.4013 1.00000
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spin component 2
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-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.82491
E6 (eV) : -20.0102
E8 (eV) : -17.8147
% 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 392256.87767392067.12707************ -248.70520 -167.03785 129.93542
Hartree402568.91405402385.74522************ -206.05772 -139.41166 94.85532
E(xc) -2991.56121 -2991.43249 -3009.76625 -0.15118 -0.18627 0.10725
Local ************************813587.33599 452.42868 309.75322 -219.30227
n-local 304.98656 301.33688 244.26264 0.46486 1.71697 2.18686
augment 3337.89711 3338.82801 3448.53580 -0.21084 -1.05606 -0.76665
Kinetic 9878.44990 9863.69787 10143.11951 2.34878 -2.50145 -6.18326
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79707 -39.74337 -26.91339 0.02724 0.01911 -0.01133
-------------------------------------------------------------------------------------
Total -67.14530 -67.09733 -3.20779 0.14461 1.29602 0.82134
in kB -34.78510 -34.76024 -1.66182 0.07492 0.67141 0.42550
external pressure = -23.74 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
-----------------------------------------------------------------------------------------------
-.480E-01 -.706E+00 0.288E+04 0.340E-01 0.693E+00 -.288E+04 0.138E-01 0.158E-01 -.107E+01 -.314E-03 -.606E-05 -.191E-03
0.509E+00 0.831E+00 0.288E+04 -.519E+00 -.809E+00 -.288E+04 0.961E-02 -.190E-01 -.100E+01 -.165E-03 -.406E-03 -.148E-03
0.195E+01 -.660E+00 0.288E+04 -.190E+01 0.647E+00 -.287E+04 -.441E-01 0.193E-01 -.104E+01 0.127E-03 0.171E-03 -.121E-03
0.149E+01 0.153E+01 0.287E+04 -.149E+01 -.149E+01 -.287E+04 0.521E-03 -.379E-01 -.105E+01 0.471E-04 -.177E-03 -.147E-03
-.460E+00 -.826E+00 0.288E+04 0.432E+00 0.801E+00 -.288E+04 0.260E-01 0.279E-01 -.108E+01 -.441E-03 0.633E-04 -.208E-03
0.925E+00 0.333E+01 0.288E+04 -.905E+00 -.321E+01 -.288E+04 -.198E-01 -.116E+00 -.106E+01 -.206E-04 -.748E-04 -.167E-03
0.179E+01 -.353E+00 0.288E+04 -.171E+01 0.334E+00 -.288E+04 -.780E-01 0.220E-01 -.106E+01 0.759E-04 0.215E-03 -.150E-03
0.277E+00 0.111E+01 0.288E+04 -.295E+00 -.108E+01 -.288E+04 0.189E-01 -.234E-01 -.106E+01 -.315E-03 -.363E-03 -.238E-03
-.490E+00 0.690E+00 0.287E+04 0.523E+00 -.667E+00 -.287E+04 -.323E-01 -.210E-01 -.106E+01 0.251E-03 0.492E-04 -.188E-03
-.185E+01 -.159E+01 0.288E+04 0.182E+01 0.156E+01 -.288E+04 0.371E-01 0.311E-01 -.106E+01 -.162E-03 0.181E-03 -.250E-03
-.147E+01 0.518E-01 0.288E+04 0.145E+01 -.542E-01 -.288E+04 0.156E-01 0.513E-02 -.101E+01 -.132E-03 -.171E-03 -.184E-03
-.421E-01 -.125E+01 0.288E+04 0.543E-01 0.126E+01 -.288E+04 -.927E-02 -.695E-02 -.953E+00 0.349E-03 0.347E-03 -.141E-03
-.959E-01 0.118E+01 0.288E+04 0.127E+00 -.115E+01 -.288E+04 -.288E-01 -.205E-01 -.108E+01 0.248E-03 0.339E-04 -.157E-03
0.188E+00 -.805E+00 0.288E+04 -.161E+00 0.829E+00 -.288E+04 -.227E-01 -.213E-01 -.107E+01 0.377E-03 0.278E-03 -.142E-03
-.107E+01 0.514E-01 0.288E+04 0.104E+01 -.464E-01 -.288E+04 0.243E-01 -.389E-02 -.101E+01 0.881E-04 -.288E-03 -.148E-03
-.127E+01 -.159E+01 0.288E+04 0.123E+01 0.159E+01 -.288E+04 0.401E-01 0.108E-01 -.107E+01 -.105E-04 0.154E-03 -.238E-03
-.376E-01 -.114E+01 0.107E+04 0.466E-01 0.115E+01 -.107E+04 -.106E-01 -.167E-01 -.362E+00 -.183E-03 0.414E-04 -.109E-02
-.183E+01 -.675E-01 0.108E+04 0.183E+01 0.776E-01 -.107E+04 -.489E-02 -.151E-01 -.411E+00 -.166E-03 0.164E-04 -.131E-02
-.218E+01 -.178E+01 0.107E+04 0.214E+01 0.183E+01 -.107E+04 0.388E-01 -.497E-01 -.356E+00 -.562E-04 -.424E-04 -.153E-02
0.257E+01 0.216E+00 0.108E+04 -.253E+01 -.182E+00 -.108E+04 -.384E-01 -.363E-01 -.331E+00 -.143E-03 0.118E-03 -.870E-03
-.123E-01 0.116E+01 0.107E+04 -.514E-02 -.116E+01 -.107E+04 0.163E-01 -.315E-03 -.362E+00 0.343E-04 -.178E-03 -.104E-02
0.261E+01 0.288E+01 0.108E+04 -.259E+01 -.288E+01 -.107E+04 -.221E-01 -.752E-02 -.370E+00 0.703E-04 -.109E-03 -.843E-03
0.788E+00 -.110E+01 0.107E+04 -.780E+00 0.111E+01 -.107E+04 -.443E-02 -.179E-01 -.319E+00 -.669E-04 -.304E-03 -.143E-02
0.620E+00 0.190E+01 0.108E+04 -.588E+00 -.193E+01 -.108E+04 -.388E-01 0.217E-01 -.367E+00 -.281E-03 -.478E-06 -.120E-02
-.247E+01 0.431E-01 0.107E+04 0.242E+01 0.382E-01 -.107E+04 0.499E-01 -.836E-01 -.428E+00 0.908E-04 0.104E-03 -.133E-02
-.402E+00 -.530E+01 0.106E+04 0.397E+00 0.531E+01 -.106E+04 0.229E-02 -.180E-01 -.386E+00 0.481E-04 0.423E-04 -.144E-02
0.187E+01 0.669E+00 0.107E+04 -.187E+01 -.661E+00 -.107E+04 -.286E-02 -.127E-01 -.344E+00 0.216E-03 0.209E-03 -.888E-03
0.248E+01 -.421E+01 0.107E+04 -.244E+01 0.422E+01 -.107E+04 -.416E-01 -.194E-01 -.353E+00 0.187E-03 0.118E-03 -.977E-03
-.236E+01 0.321E+01 0.108E+04 0.237E+01 -.320E+01 -.108E+04 -.104E-01 -.181E-01 -.397E+00 0.409E-04 0.878E-04 -.116E-02
-.690E+00 0.111E+01 0.107E+04 0.682E+00 -.113E+01 -.107E+04 0.402E-02 0.171E-01 -.398E+00 0.700E-05 0.285E-04 -.970E-03
-.649E+00 0.415E+01 0.108E+04 0.604E+00 -.414E+01 -.108E+04 0.459E-01 -.148E-01 -.384E+00 0.170E-03 -.231E-04 -.835E-03
0.229E-01 -.934E+00 0.106E+04 0.571E-02 0.812E+00 -.106E+04 -.292E-01 0.116E+00 -.444E+00 0.256E-04 -.115E-03 -.136E-02
0.137E+02 0.178E+02 -.739E+03 -.136E+02 -.178E+02 0.739E+03 -.683E-01 -.470E-01 0.346E+00 0.735E-04 -.139E-04 -.910E-03
0.188E+02 -.203E+01 -.743E+03 -.187E+02 0.208E+01 0.743E+03 -.106E+00 -.640E-01 0.240E+00 -.749E-04 0.416E-04 -.880E-03
0.731E+01 0.919E+01 -.751E+03 -.739E+01 -.917E+01 0.751E+03 0.742E-01 -.341E-01 0.513E+00 0.184E-03 0.325E-03 -.110E-02
-.115E+01 -.305E+01 -.754E+03 0.112E+01 0.299E+01 0.754E+03 0.201E-01 0.599E-01 0.487E+00 0.274E-03 0.116E-03 -.110E-02
0.500E+01 0.151E+02 -.761E+03 -.496E+01 -.150E+02 0.761E+03 -.421E-01 -.291E-01 0.414E+00 0.173E-04 -.151E-04 -.970E-03
-.559E+01 -.778E+01 -.766E+03 0.556E+01 0.775E+01 0.766E+03 0.274E-01 0.307E-01 0.433E+00 0.408E-03 0.185E-03 -.128E-02
0.293E+01 0.390E+01 -.767E+03 -.296E+01 -.391E+01 0.767E+03 0.224E-01 0.868E-02 0.443E+00 0.475E-03 0.148E-03 -.128E-02
0.751E+01 -.446E+01 -.763E+03 -.748E+01 0.450E+01 0.762E+03 -.343E-01 -.443E-01 0.373E+00 -.326E-04 -.233E-04 -.860E-03
-.175E+02 -.849E+01 -.742E+03 0.175E+02 0.843E+01 0.742E+03 0.463E-01 0.593E-01 0.437E+00 0.120E-03 -.140E-03 -.160E-02
-.725E+01 0.162E+02 -.733E+03 0.734E+01 -.161E+02 0.733E+03 -.830E-01 -.892E-01 0.508E+00 -.206E-03 -.233E-03 -.128E-02
-.816E+00 -.671E+01 -.740E+03 0.644E+00 0.685E+01 0.740E+03 0.159E+00 -.156E+00 0.392E-01 -.330E-03 -.201E-03 -.141E-02
-.136E+02 0.678E+01 -.761E+03 0.136E+02 -.678E+01 0.761E+03 0.430E-01 -.155E-01 0.369E+00 -.580E-04 0.103E-03 -.152E-02
-.701E+01 -.194E+02 -.754E+03 0.700E+01 0.193E+02 0.754E+03 0.390E-02 0.318E-01 0.388E+00 0.212E-04 -.842E-04 -.176E-02
-.401E+01 -.266E+01 -.766E+03 0.395E+01 0.266E+01 0.765E+03 0.558E-01 -.106E-01 0.488E+00 -.128E-03 0.914E-04 -.166E-02
0.557E+01 -.223E+02 -.780E+03 -.554E+01 0.219E+02 0.780E+03 -.339E-01 0.380E+00 -.138E+00 -.410E-03 -.231E-03 -.143E-02
-.371E+01 0.773E+01 -.758E+03 0.378E+01 -.770E+01 0.757E+03 -.672E-01 -.383E-01 0.517E+00 -.369E-03 -.927E-04 -.130E-02
0.291E+02 0.625E+02 -.243E+04 -.287E+02 -.630E+02 0.243E+04 -.349E+00 0.403E+00 0.115E+01 -.380E-03 -.368E-03 -.494E-03
0.371E+02 0.608E+02 -.260E+04 -.371E+02 -.609E+02 0.260E+04 -.526E-01 0.707E-01 0.103E+01 0.399E-03 0.188E-03 -.667E-03
0.763E+02 0.498E+02 -.253E+04 -.766E+02 -.505E+02 0.253E+04 0.327E+00 0.659E+00 0.133E+01 0.198E-03 0.229E-03 -.660E-03
-.415E+01 0.830E+02 -.256E+04 0.415E+01 -.830E+02 0.256E+04 -.241E-02 -.592E-01 0.717E+00 -.485E-03 -.199E-03 -.656E-03
0.391E+02 -.762E+02 -.241E+04 -.387E+02 0.765E+02 0.241E+04 -.373E+00 -.317E+00 0.200E+01 -.593E-03 -.356E-03 -.655E-03
0.201E+02 -.239E+02 -.260E+04 -.202E+02 0.242E+02 0.260E+04 0.113E+00 -.354E+00 0.995E+00 -.658E-03 -.309E-03 -.791E-03
0.515E+02 -.165E+02 -.258E+04 -.521E+02 0.166E+02 0.257E+04 0.626E+00 -.826E-01 0.136E+01 0.158E-03 0.108E-03 -.756E-03
0.866E+01 0.892E+01 -.263E+04 -.870E+01 -.886E+01 0.263E+04 0.306E-01 -.777E-01 0.988E+00 0.317E-03 0.934E-04 -.779E-03
0.707E+01 0.948E+01 -.263E+04 -.706E+01 -.952E+01 0.263E+04 -.195E-01 0.265E-01 0.967E+00 0.494E-03 0.491E-03 -.710E-03
-.229E+02 0.120E+02 -.261E+04 0.228E+02 -.121E+02 0.261E+04 0.866E-01 0.156E-01 0.958E+00 0.375E-03 0.413E-03 -.694E-03
-.396E+02 0.240E+02 -.261E+04 0.396E+02 -.239E+02 0.261E+04 0.440E-02 -.364E-01 0.927E+00 -.408E-03 0.109E-03 -.724E-03
-.899E+02 0.240E+02 -.250E+04 0.899E+02 -.241E+02 0.250E+04 0.989E-01 0.137E+00 0.151E+00 -.175E-03 -.159E-03 -.507E-03
-.211E+02 -.398E+02 -.261E+04 0.210E+02 0.398E+02 0.261E+04 0.453E-01 0.445E-01 0.101E+01 0.669E-03 0.188E-03 -.678E-03
-.436E+02 -.867E+02 -.246E+04 0.440E+02 0.865E+02 0.246E+04 -.441E+00 0.246E+00 -.915E-01 -.120E-03 -.330E-03 -.445E-03
-.778E+01 -.684E+02 -.260E+04 0.797E+01 0.686E+02 0.260E+04 -.201E+00 -.256E+00 0.955E+00 -.320E-03 -.208E-03 -.695E-03
-.567E+02 -.355E+02 -.259E+04 0.567E+02 0.355E+02 0.259E+04 0.424E-01 0.205E-01 0.982E+00 0.582E-03 0.129E-03 -.598E-03
-.171E+02 0.314E+02 -.229E+03 0.169E+02 -.320E+02 0.222E+03 0.165E+00 0.579E+00 0.695E+01 -.427E-04 0.190E-04 0.293E-04
-.173E+02 -.183E+02 -.233E+03 0.173E+02 0.180E+02 0.227E+03 -.709E-01 0.344E+00 0.643E+01 -.146E-04 -.496E-04 0.512E-04
0.570E+00 0.394E+02 -.318E+03 0.284E+01 -.445E+02 0.320E+03 -.343E+01 0.532E+01 -.229E+01 0.294E-04 -.474E-04 -.155E-04
-.117E+02 -.888E+02 -.348E+03 0.146E+02 0.959E+02 0.352E+03 -.281E+01 -.701E+01 -.376E+01 0.873E-05 -.516E-04 -.370E-04
-.142E+03 -.269E+03 -.176E+04 0.155E+03 0.303E+03 0.178E+04 -.129E+02 -.340E+02 -.172E+02 -.776E-04 -.345E-03 0.780E-04
0.169E+03 -.633E+02 -.187E+04 -.204E+03 0.542E+02 0.186E+04 0.350E+02 0.914E+01 0.162E+02 0.267E-04 -.292E-03 -.253E-03
-.205E+03 0.230E+03 -.176E+04 0.230E+03 -.255E+03 0.178E+04 -.252E+02 0.247E+02 -.227E+02 -.253E-03 0.194E-03 0.212E-04
0.263E+03 0.136E+03 -.174E+04 -.305E+03 -.150E+03 0.173E+04 0.414E+02 0.135E+02 0.112E+02 0.172E-03 -.776E-04 -.529E-05
-.592E+02 0.526E+00 -.191E+04 0.559E+02 0.455E+00 0.193E+04 0.350E+01 -.853E+00 -.178E+02 -.457E-04 -.907E-04 -.198E-05
-----------------------------------------------------------------------------------------------
-.354E+02 -.120E+02 0.245E+02 0.000E+00 -.782E-13 -.218E-10 0.354E+02 0.120E+02 -.245E+02 -.185E-03 -.745E-03 -.521E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96061 6.34646 0.04953 -0.000464 0.002078 -0.019619
9.57620 8.74903 0.04835 -0.000526 0.002316 -0.018907
8.19074 6.34772 0.05997 -0.001197 0.006298 -0.000795
6.80406 8.74780 0.06057 0.002483 0.001170 -0.000798
12.34558 3.94597 0.04804 -0.002371 0.002637 -0.030193
10.96177 1.54775 0.04958 0.001098 -0.000971 -0.018130
9.57706 3.94684 0.05232 0.001214 0.003220 -0.014014
2.64565 1.54742 0.04338 0.000595 -0.000457 -0.028361
15.12027 8.74824 0.06138 0.001134 0.002445 -0.001417
13.73214 6.34830 0.05421 0.002434 0.004603 -0.018014
12.34613 8.74813 0.05440 0.000846 0.002499 -0.016491
5.41916 6.34752 0.05831 0.003246 0.007609 0.005889
8.19082 1.54710 0.05154 0.002208 0.000623 -0.016702
6.80567 3.94718 0.06049 0.004534 0.003195 -0.012588
5.41796 1.54592 0.05454 0.001210 0.000880 -0.020007
4.03239 3.94561 0.05385 0.000518 0.003652 -0.028460
12.34648 7.14472 2.34468 -0.001886 -0.000748 0.002090
10.95873 4.74283 2.34675 -0.003057 -0.004919 0.003351
9.57325 7.14833 2.34592 0.003827 0.003037 0.010131
13.73362 4.74489 2.33896 -0.000745 -0.002013 -0.002557
10.96017 9.54423 2.34850 -0.001254 -0.001116 0.005739
4.03259 2.34329 2.34307 -0.003589 -0.003166 -0.007911
8.19062 9.54507 2.34166 0.004038 -0.001068 0.007945
12.34506 2.33988 2.34062 -0.006675 -0.009507 -0.007726
8.18494 4.74846 2.35668 -0.003055 -0.002255 0.016618
6.79851 7.14177 2.36653 -0.002682 -0.007037 0.031613
5.41772 4.74606 2.35511 -0.005251 -0.004698 0.012694
15.12267 7.14244 2.35870 -0.003279 -0.008987 0.025814
9.57572 2.34226 2.34631 -0.001306 -0.007724 0.008345
13.73132 9.54320 2.34796 -0.003223 -0.004488 0.013200
6.80250 2.34353 2.34834 0.000747 -0.003662 0.005052
16.50522 9.53395 2.35858 -0.000498 -0.006425 0.015957
5.42158 3.13460 4.60455 -0.012554 -0.016984 -0.012520
4.02652 5.53429 4.60654 -0.008135 -0.017559 -0.014598
2.63283 3.13406 4.58765 -0.012537 -0.011538 -0.018616
12.33870 5.53219 4.59384 -0.007166 -0.007973 -0.006107
6.80728 0.74072 4.60465 0.000310 -0.004665 -0.001788
10.95843 7.93507 4.60279 -0.002534 -0.002150 -0.002422
4.02783 0.73788 4.60094 -0.003991 -0.003269 -0.007067
13.72977 7.94277 4.60430 -0.004489 -0.009229 0.005049
9.57066 5.53382 4.60910 0.001195 -0.008093 0.000559
8.19488 3.14076 4.60676 0.004813 -0.012369 0.004393
6.79577 5.53871 4.63457 -0.013225 -0.014696 -0.004849
10.95460 3.13614 4.61070 -0.009585 -0.010638 0.003122
8.18895 7.93910 4.60885 -0.004051 0.000621 0.003467
1.25320 0.73397 4.60067 -0.004002 -0.011779 0.006441
5.41617 7.91771 4.65131 -0.004146 -0.009487 0.006185
9.57763 0.73771 4.60172 -0.004016 -0.007504 0.012459
6.81263 3.89979 6.90776 -0.013176 -0.023980 -0.010109
5.41520 1.51805 6.90415 -0.013090 -0.012572 -0.009246
4.00638 3.89028 6.86462 -0.004455 -0.012825 -0.029127
8.18697 1.52672 6.91531 0.003084 -0.011289 0.003129
5.40098 6.30255 6.93907 0.000144 -0.008005 0.066185
15.10423 8.74551 6.90370 -0.008790 -0.014944 0.012100
13.69703 6.33154 6.87470 -0.007107 -0.013758 -0.016159
12.33760 8.73443 6.90236 -0.004943 -0.015744 -0.000183
2.63821 1.52141 6.90171 -0.014374 -0.012484 -0.011975
12.33424 3.92514 6.90533 -0.010781 -0.009316 -0.013482
10.95648 1.53021 6.90839 -0.004700 -0.010111 0.010178
9.57283 3.92529 6.93764 -0.009638 -0.008685 0.007210
9.56987 8.72649 6.90276 -0.003900 -0.006747 0.003769
8.19947 6.32605 6.91629 0.001586 -0.016321 0.015591
6.80915 8.73727 6.90998 -0.009267 -0.007440 0.020256
10.95145 6.32739 6.90671 -0.006158 -0.003987 -0.000194
8.78167 3.21357 9.23273 0.038202 -0.098572 0.225109
8.33676 5.63532 9.04881 -0.007802 0.076219 0.178738
5.61514 5.13725 9.44138 -0.018142 0.220157 0.041686
5.40858 6.71392 9.52441 0.077997 0.172083 0.204781
8.34722 5.72104 10.06821 0.098492 0.066846 -0.022413
5.06463 5.91813 9.08400 0.043020 0.027063 0.027531
8.83110 3.26269 10.24277 -0.012937 -0.052021 -0.390890
6.48130 4.10871 10.30275 -0.138368 -0.187371 -0.146774
7.83970 4.38817 10.82446 0.120143 0.134095 -0.041169
-----------------------------------------------------------------------------------
total drift: 0.000202 -0.000430 -0.002543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.7432313608 eV
energy without entropy= -455.7429209581 energy(sigma->0) = -455.74312789
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.203 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.204 7.793
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.793
8 0.374 0.213 7.204 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.203 7.792
13 0.375 0.214 7.203 7.791
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.196 7.834
19 0.365 0.272 7.198 7.836
20 0.365 0.273 7.200 7.838
21 0.366 0.274 7.197 7.836
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.199 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.200 7.837
26 0.365 0.272 7.197 7.834
27 0.365 0.273 7.198 7.836
28 0.365 0.273 7.197 7.835
29 0.365 0.273 7.195 7.833
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.365 0.272 7.201 7.837
33 0.365 0.273 7.198 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.274 7.198 7.838
36 0.366 0.274 7.197 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.200 7.837
42 0.365 0.272 7.199 7.836
43 0.366 0.273 7.197 7.836
44 0.365 0.272 7.200 7.838
45 0.365 0.272 7.202 7.838
46 0.365 0.272 7.198 7.836
47 0.366 0.274 7.192 7.832
48 0.366 0.273 7.198 7.837
49 0.373 0.215 7.216 7.804
50 0.376 0.215 7.202 7.794
51 0.375 0.214 7.215 7.804
52 0.377 0.218 7.202 7.797
53 0.358 0.245 7.164 7.766
54 0.375 0.213 7.210 7.797
55 0.374 0.212 7.212 7.798
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.201 7.793
58 0.376 0.214 7.203 7.793
59 0.376 0.215 7.201 7.793
60 0.378 0.220 7.208 7.806
61 0.376 0.216 7.200 7.793
62 0.381 0.221 7.217 7.819
63 0.374 0.213 7.209 7.796
64 0.376 0.216 7.201 7.793
65 1.112 0.609 0.321 2.042
66 1.110 0.627 0.314 2.051
67 1.109 0.710 0.329 2.148
68 1.177 0.628 0.354 2.159
69 0.151 0.633 0.000 0.784
70 0.147 0.640 0.000 0.787
71 0.151 0.633 0.000 0.784
72 0.152 0.631 0.000 0.783
73 0.516 0.674 0.102 1.292
--------------------------------------------------
tot 29.31 21.41 462.26 512.98
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): 5216.373
User time (sec): 4093.423
System time (sec): 1122.950
Elapsed time (sec): 5219.444
Maximum memory used (kb): 217416.
Average memory used (kb): N/A
Minor page faults: 140747
Major page faults: 0
Voluntary context switches: 3334