./iterations/neb0_image04_iter13_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 05:49:51
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 0.660 0.662 0.002- 3 2.77 10 2.77 7 2.77 11 2.77 2 2.77 5 2.77 17 2.79 19 2.79
18 2.79
2 0.410 0.912 0.002- 11 2.77 15 2.77 4 2.77 8 2.77 1 2.77 3 2.77 23 2.79 21 2.79
19 2.79
3 0.410 0.662 0.002- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.79 25 2.79
26 2.79
4 0.160 0.912 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.79
26 2.80
5 0.910 0.412 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.79
6 0.910 0.162 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 29 2.79 24 2.80
32 2.80
7 0.660 0.412 0.002- 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 14 2.77 18 2.79 29 2.79
25 2.80
8 0.160 0.162 0.002- 4 2.77 6 2.77 5 2.77 2 2.77 16 2.77 15 2.77 23 2.79 24 2.79
22 2.80
9 0.910 0.912 0.002- 13 2.77 6 2.77 4 2.77 11 2.77 10 2.77 12 2.77 30 2.79 32 2.79
28 2.80
10 0.910 0.662 0.002- 1 2.77 11 2.77 5 2.77 12 2.77 9 2.77 16 2.77 17 2.79 20 2.79
28 2.79
11 0.660 0.912 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.79 21 2.79
17 2.79
12 0.160 0.662 0.002- 14 2.77 16 2.77 3 2.77 10 2.77 9 2.77 4 2.77 26 2.79 28 2.79
27 2.80
13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.79
31 2.80
14 0.410 0.412 0.002- 13 2.77 15 2.77 3 2.77 7 2.77 12 2.77 16 2.77 31 2.79 25 2.79
27 2.80
15 0.410 0.162 0.002- 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 8 2.77 31 2.79 22 2.79
21 2.79
16 0.160 0.412 0.002- 15 2.77 8 2.77 5 2.77 12 2.77 10 2.77 14 2.77 20 2.79 22 2.79
27 2.80
17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.76 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77
28 2.77 10 2.79 1 2.79 11 2.79
18 0.743 0.495 0.080- 36 2.75 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 25 2.77
20 2.77 5 2.79 7 2.79 1 2.79
19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 18 2.77
26 2.77 3 2.79 1 2.79 2 2.79
20 0.994 0.496 0.080- 36 2.76 34 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.79 10 2.79 5 2.79
21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.76 19 2.77 23 2.77 17 2.77 31 2.77 22 2.77
30 2.77 11 2.79 15 2.79 2 2.79
22 0.243 0.246 0.080- 35 2.76 39 2.76 33 2.77 31 2.77 24 2.77 20 2.77 27 2.77 21 2.77
23 2.77 16 2.79 15 2.79 8 2.80
23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.76 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.79 2 2.79 8 2.79
24 0.994 0.246 0.080- 46 2.76 35 2.76 44 2.76 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77
32 2.78 5 2.79 8 2.79 6 2.80
25 0.493 0.496 0.080- 41 2.76 42 2.76 26 2.77 43 2.77 27 2.77 19 2.77 31 2.77 18 2.77
29 2.77 14 2.79 3 2.79 7 2.80
26 0.243 0.745 0.080- 45 2.76 47 2.77 25 2.77 28 2.77 32 2.77 27 2.77 43 2.77 19 2.77
23 2.78 12 2.79 3 2.79 4 2.80
27 0.243 0.496 0.081- 34 2.76 43 2.76 28 2.77 33 2.77 20 2.77 26 2.77 25 2.77 22 2.77
31 2.77 16 2.80 14 2.80 12 2.80
28 0.994 0.745 0.080- 40 2.76 34 2.76 27 2.77 20 2.77 26 2.77 47 2.77 32 2.77 17 2.77
30 2.78 12 2.79 10 2.79 9 2.80
29 0.743 0.245 0.080- 42 2.76 44 2.76 48 2.76 18 2.77 30 2.77 24 2.77 31 2.77 25 2.77
32 2.78 13 2.79 6 2.79 7 2.79
30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.78 9 2.79 11 2.79 13 2.79
31 0.493 0.246 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77
29 2.77 15 2.79 14 2.79 13 2.80
32 0.994 0.995 0.080- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78
47 2.78 9 2.79 4 2.79 6 2.80
33 0.327 0.328 0.158- 31 2.76 27 2.77 22 2.77 43 2.77 34 2.77 35 2.77 42 2.77 37 2.77
39 2.78 51 2.78 49 2.80 50 2.80
34 0.077 0.578 0.158- 27 2.76 20 2.76 47 2.76 28 2.76 35 2.77 33 2.77 43 2.77 36 2.77
40 2.78 55 2.79 53 2.81 51 2.81
35 0.077 0.328 0.158- 22 2.76 24 2.76 20 2.77 34 2.77 36 2.77 33 2.77 39 2.77 51 2.77
46 2.78 44 2.78 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.76 44 2.77 35 2.77 41 2.77 38 2.77 34 2.77
40 2.78 55 2.78 64 2.81 58 2.81
37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.80 56 2.81 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.76 45 2.77 40 2.77 36 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.828 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 38 2.77 48 2.77 47 2.77 34 2.78
36 2.78 55 2.79 54 2.80 56 2.80
41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 19 2.77 36 2.77 43 2.77 38 2.77
45 2.78 62 2.80 64 2.80 60 2.83
42 0.577 0.328 0.158- 29 2.76 31 2.76 25 2.76 41 2.76 44 2.77 48 2.77 37 2.77 33 2.77
43 2.77 49 2.80 52 2.82 60 2.82
43 0.327 0.578 0.158- 47 2.76 27 2.76 25 2.77 33 2.77 34 2.77 26 2.77 45 2.77 41 2.77
42 2.77 62 2.80 53 2.80 49 2.81
44 0.827 0.328 0.158- 29 2.76 24 2.76 18 2.77 42 2.77 48 2.77 41 2.77 46 2.77 36 2.77
35 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.76 39 2.77 47 2.77 38 2.77 43 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.077 0.078 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.78
47 2.78 57 2.80 59 2.80 63 2.81
47 0.078 0.827 0.158- 43 2.76 34 2.76 26 2.77 28 2.77 45 2.77 40 2.77 32 2.78 46 2.78
48 2.78 63 2.79 54 2.79 53 2.80
48 0.827 0.078 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.78 54 2.80 59 2.80 52 2.81
49 0.413 0.409 0.237- 52 2.75 60 2.75 50 2.78 62 2.79 42 2.80 53 2.80 33 2.80 51 2.81
43 2.81
50 0.411 0.160 0.237- 56 2.76 61 2.77 51 2.77 52 2.77 57 2.78 49 2.78 37 2.80 39 2.80
33 2.80
51 0.161 0.408 0.237- 57 2.75 58 2.76 50 2.77 35 2.77 33 2.78 53 2.80 55 2.80 49 2.81
34 2.81
52 0.661 0.161 0.238- 49 2.75 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81
42 2.82
53 0.160 0.661 0.237- 68 2.56 54 2.78 63 2.79 55 2.79 62 2.79 51 2.80 49 2.80 47 2.80
43 2.80 34 2.81
54 0.909 0.912 0.237- 52 2.76 59 2.76 56 2.77 55 2.78 53 2.78 63 2.79 47 2.79 40 2.80
48 2.80
55 0.908 0.661 0.236- 64 2.75 56 2.76 58 2.77 36 2.78 54 2.78 53 2.79 40 2.79 34 2.79
51 2.80
56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.80
37 2.81
57 0.161 0.160 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.161 0.237- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80
44 2.81
60 0.661 0.410 0.238- 49 2.75 58 2.76 52 2.77 59 2.77 62 2.77 64 2.78 65 2.78 42 2.82
44 2.82 41 2.83
61 0.411 0.910 0.237- 62 2.76 63 2.76 50 2.77 56 2.77 64 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.16 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.79 41 2.80
43 2.80 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.79 54 2.79 47 2.79 45 2.80
46 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.78 41 2.80 36 2.81
38 2.81
65 0.595 0.343 0.323- 71 1.21 66 2.27 60 2.78
66 0.451 0.570 0.305- 69 1.16 62 2.16 65 2.27
67 0.251 0.507 0.326- 70 1.05 68 1.53
68 0.127 0.656 0.325- 70 0.96 67 1.53 53 2.56
69 0.438 0.573 0.345- 66 1.16
70 0.150 0.566 0.312- 68 0.96 67 1.05
71 0.626 0.345 0.363- 65 1.21
72 0.325 0.468 0.378-
73 0.456 0.469 0.382-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.659999810 0.662243770 0.001544970
0.410013260 0.912271900 0.001511320
0.410090730 0.662218130 0.001600320
0.160043190 0.912302170 0.001579670
0.910009410 0.412177900 0.001571960
0.910014980 0.162250380 0.001526590
0.660110790 0.412210400 0.001532200
0.159980010 0.162203280 0.001500070
0.910000370 0.912291210 0.001611130
0.909972650 0.662246820 0.001577330
0.659971460 0.912235990 0.001580160
0.160042710 0.662215370 0.001555600
0.660085080 0.162208140 0.001536720
0.410092910 0.412193740 0.001615140
0.410050930 0.162204690 0.001588470
0.160032540 0.412179160 0.001584700
0.743394970 0.745458700 0.080314140
0.743404960 0.495466870 0.080328340
0.493279010 0.745649880 0.080338600
0.993641270 0.495527730 0.080374130
0.493344930 0.995435800 0.080344040
0.243425160 0.245582860 0.080364010
0.243492380 0.995483960 0.080247390
0.993617520 0.245543960 0.080351490
0.493035590 0.495696830 0.080423580
0.243319020 0.745243730 0.080438020
0.243241110 0.495588850 0.080539930
0.993739120 0.745071580 0.080445320
0.743402570 0.245492260 0.080301010
0.743414990 0.995375970 0.080337910
0.493081320 0.245587570 0.080386470
0.993693000 0.994957020 0.080454550
0.327070850 0.328435310 0.158138710
0.077110670 0.577988330 0.157950930
0.077161290 0.328312990 0.157889720
0.826999530 0.577818130 0.157647260
0.577208030 0.078431600 0.157753850
0.577000200 0.827977610 0.157754000
0.326950740 0.078095730 0.157693340
0.826862470 0.828368100 0.157686740
0.577209880 0.577594520 0.157843080
0.577192700 0.328284270 0.157776330
0.326740190 0.578309000 0.158235540
0.826866520 0.328072250 0.157844880
0.326892240 0.828275240 0.157711410
0.076668490 0.078265070 0.157639550
0.077651240 0.827037980 0.158375900
0.826868080 0.078491170 0.157723590
0.413287720 0.408945390 0.237282490
0.411280590 0.159505570 0.236801190
0.160516930 0.408289720 0.236593580
0.660805280 0.160617140 0.237545360
0.160119440 0.660584560 0.237497240
0.909345530 0.911909450 0.236804420
0.908133620 0.661481860 0.236276540
0.660218860 0.910797790 0.236896720
0.160787610 0.159884020 0.236822750
0.910100700 0.410381160 0.236873430
0.910828940 0.160538330 0.236968430
0.660962880 0.409978040 0.238088270
0.410906940 0.910268730 0.236936450
0.411935520 0.661032020 0.237102230
0.161040520 0.911391840 0.236888170
0.660561410 0.660549490 0.236999270
0.594506570 0.342763900 0.322858460
0.451357210 0.570172180 0.305008680
0.251121700 0.507170870 0.325514290
0.126925750 0.655561610 0.324613570
0.438353420 0.573021960 0.344542440
0.149690220 0.566275870 0.312127200
0.625504930 0.344718440 0.362608960
0.324768750 0.468481030 0.377684510
0.455612260 0.469424550 0.381776610
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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 = 0.985183 1.861727 13.205631 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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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 0.01735833 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)
0.65999981 0.66224377 0.00154497
0.41001326 0.91227190 0.00151132
0.41009073 0.66221813 0.00160032
0.16004319 0.91230217 0.00157967
0.91000941 0.41217790 0.00157196
0.91001498 0.16225038 0.00152659
0.66011079 0.41221040 0.00153220
0.15998001 0.16220328 0.00150007
0.91000037 0.91229121 0.00161113
0.90997265 0.66224682 0.00157733
0.65997146 0.91223599 0.00158016
0.16004271 0.66221537 0.00155560
0.66008508 0.16220814 0.00153672
0.41009291 0.41219374 0.00161514
0.41005093 0.16220469 0.00158847
0.16003254 0.41217916 0.00158470
0.74339497 0.74545870 0.08031414
0.74340496 0.49546687 0.08032834
0.49327901 0.74564988 0.08033860
0.99364127 0.49552773 0.08037413
0.49334493 0.99543580 0.08034404
0.24342516 0.24558286 0.08036401
0.24349238 0.99548396 0.08024739
0.99361752 0.24554396 0.08035149
0.49303559 0.49569683 0.08042358
0.24331902 0.74524373 0.08043802
0.24324111 0.49558885 0.08053993
0.99373912 0.74507158 0.08044532
0.74340257 0.24549226 0.08030101
0.74341499 0.99537597 0.08033791
0.49308132 0.24558757 0.08038647
0.99369300 0.99495702 0.08045455
0.32707085 0.32843531 0.15813871
0.07711067 0.57798833 0.15795093
0.07716129 0.32831299 0.15788972
0.82699953 0.57781813 0.15764726
0.57720803 0.07843160 0.15775385
0.57700020 0.82797761 0.15775400
0.32695074 0.07809573 0.15769334
0.82686247 0.82836810 0.15768674
0.57720988 0.57759452 0.15784308
0.57719270 0.32828427 0.15777633
0.32674019 0.57830900 0.15823554
0.82686652 0.32807225 0.15784488
0.32689224 0.82827524 0.15771141
0.07666849 0.07826507 0.15763955
0.07765124 0.82703798 0.15837590
0.82686808 0.07849117 0.15772359
0.41328772 0.40894539 0.23728249
0.41128059 0.15950557 0.23680119
0.16051693 0.40828972 0.23659358
0.66080528 0.16061714 0.23754536
0.16011944 0.66058456 0.23749724
0.90934553 0.91190945 0.23680442
0.90813362 0.66148186 0.23627654
0.66021886 0.91079779 0.23689672
0.16078761 0.15988402 0.23682275
0.91010070 0.41038116 0.23687343
0.91082894 0.16053833 0.23696843
0.66096288 0.40997804 0.23808827
0.41090694 0.91026873 0.23693645
0.41193552 0.66103202 0.23710223
0.16104052 0.91139184 0.23688817
0.66056141 0.66054949 0.23699927
0.59450657 0.34276390 0.32285846
0.45135721 0.57017218 0.30500868
0.25112170 0.50717087 0.32551429
0.12692575 0.65556161 0.32461357
0.43835342 0.57302196 0.34454244
0.14969022 0.56627587 0.31212720
0.62550493 0.34471844 0.36260896
0.32476875 0.46848103 0.37768451
0.45561226 0.46942455 0.38177661
position of ions in cartesian coordinates (Angst):
10.98846558 6.35855752 0.04488511
9.60290819 8.75921166 0.04390749
8.21760678 6.35831134 0.04649316
6.83168314 8.75950230 0.04589322
12.37406931 3.95754102 0.04566923
10.98867062 1.55785290 0.04435112
9.60364878 3.95785307 0.04451411
2.67284777 1.55740066 0.04358065
15.14632169 8.75939707 0.04680721
13.75990605 6.35858681 0.04582524
12.37397037 8.75886687 0.04590746
5.44533441 6.35828484 0.04519393
8.21748898 1.55744733 0.04464542
6.83163351 3.95769311 0.04692371
5.44536655 1.55741420 0.04614889
4.05915869 3.95755312 0.04603936
12.37435699 7.15754869 2.33331953
10.98865080 4.75724308 2.33373207
9.60240647 7.15938431 2.33403015
13.76333280 4.75782743 2.33506238
10.98781281 9.55771286 2.33418820
4.06020614 2.35797272 2.33476837
8.21798986 9.55817527 2.33138028
12.37729723 2.35759922 2.33440464
8.21410572 4.75945105 2.33649902
6.82887390 7.15548464 2.33691854
5.44406104 4.75841428 2.33987927
15.14775125 7.15383174 2.33713062
9.60290282 2.35710282 2.33293807
13.75998257 9.55713840 2.33401010
6.82814482 2.35801794 2.33542089
16.53246710 9.55311584 2.33739878
5.44686576 3.15348352 4.59431104
4.05896698 5.54957587 4.58885558
2.67546570 3.15230906 4.58707728
12.37196534 5.54794169 4.58003323
6.83422854 0.75306385 4.58312993
10.98699439 7.94985699 4.58313429
4.05778944 0.74983898 4.58137197
13.75935673 7.95360629 4.58118022
9.60133322 5.54579469 4.58572228
8.21910410 3.15203330 4.58378303
6.82836181 5.55265479 4.59712419
10.98603714 3.14999758 4.58577457
8.21572266 7.95271469 4.58189695
1.28387420 0.75146490 4.57980924
5.44555425 7.94083510 4.60120198
9.60251446 0.75363581 4.58225081
6.84904699 3.92650396 6.89362879
5.44403723 1.53149850 6.87964586
4.04296816 3.92020852 6.87361429
8.21665413 1.54217128 6.90126580
5.43714479 6.34262656 6.89986780
15.13694528 8.75573159 6.87973970
13.73527639 6.35124202 6.86440352
12.36874068 8.74505794 6.88242124
2.66894485 1.53513220 6.88027223
12.36512130 3.94028956 6.88174461
10.98820425 1.54141459 6.88450459
9.60072085 3.93641899 6.91703864
9.60171186 8.73997815 6.88357549
8.23148464 6.34692286 6.88839180
6.83769407 8.75076174 6.88217284
10.98529983 6.34228983 6.88540057
8.49132831 3.29105999 9.37981718
8.16487205 5.47452882 8.86123800
5.59563668 4.86961946 9.45697544
5.04128525 6.29439852 9.43080735
8.03649795 5.50189109 10.00978911
4.79872168 5.43711826 9.06804818
8.84583888 3.30982658 10.53466510
6.19767891 4.49813756 10.97264620
7.65355801 4.50719681 11.09153158
--------------------------------------------------------------------------------------------------------
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 4610 (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) : 0.4227256E+04 (-0.2538740E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14308.777596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66436785
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405863.62433741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03309519
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00228480
eigenvalues EBANDS = 2480.28120420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.25609494 eV
energy without entropy = 4227.25381014 energy(sigma->0) = 4227.25533334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4330223E+04 (-0.3924044E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14308.777596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66436785
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405863.62433741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03309519
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00319280
eigenvalues EBANDS = -1849.93667077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.96725763 eV
energy without entropy = -102.96406483 energy(sigma->0) = -102.96619337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) :-0.3222778E+03 (-0.3014442E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14308.777596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66436785
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405863.62433741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03309519
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00671607
eigenvalues EBANDS = -2172.22438378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.24506178 eV
energy without entropy = -425.25177784 energy(sigma->0) = -425.24730046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8571341E+01 (-0.8458746E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14308.777596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66436785
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405863.62433741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03309519
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01099355
eigenvalues EBANDS = -2180.80000211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.81640262 eV
energy without entropy = -433.82739617 energy(sigma->0) = -433.82006714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.2900300E+00 (-0.2892728E+00)
number of electron 674.0000009 magnetization 69.7935453
augmentation part 188.5370576 magnetization 54.5065836
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14308.777596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10026E+02 rms(broyden)= 0.10026E+02
rms(prec ) = 0.10095E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66436785
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405863.62433741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03309519
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01105766
eigenvalues EBANDS = -2181.09009621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.10643261 eV
energy without entropy = -434.11749027 energy(sigma->0) = -434.11011850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9679
total energy-change (2. order) : 0.5504059E+02 (-0.1127719E+02)
number of electron 674.0000010 magnetization 66.6624009
augmentation part 198.7185170 magnetization 49.1722864
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.424307 electrons x Angstroem
Tr[quadrupol] -14298.160082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005267 eV
added-field ion interaction -0.346558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69887E+01 rms(broyden)= 0.69884E+01
rms(prec ) = 0.73176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
1.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30051299
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405092.38781803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.33600106
PAW double counting = 52108.32610445 -50399.78076051
entropy T*S EENTRO = -0.00156313
eigenvalues EBANDS = -2813.90587383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.06584040 eV
energy without entropy = -379.06427727 energy(sigma->0) = -379.06531936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.2804967E+03 (-0.2906844E+02)
number of electron 674.0000009 magnetization 64.8828458
augmentation part 185.9894476 magnetization 45.7384983
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -4.825190 electrons x Angstroem
Tr[quadrupol] -14316.482100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.681141 eV
added-field ion interaction -68.042025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13278E+02 rms(broyden)= 0.13278E+02
rms(prec ) = 0.16857E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
1.2201 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.92917140
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405839.00662082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.82391881
PAW double counting = 56764.63407914 -55096.75832848
entropy T*S EENTRO = -0.00554822
eigenvalues EBANDS = -2227.22673263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.56250419 eV
energy without entropy = -659.55695597 energy(sigma->0) = -659.56065478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) : 0.1502817E+03 (-0.1058521E+02)
number of electron 674.0000010 magnetization 62.6175245
augmentation part 197.7831206 magnetization 49.6582722
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 3.031450 electrons x Angstroem
Tr[quadrupol] -14315.355035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.268850 eV
added-field ion interaction 78.926719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91744E+01 rms(broyden)= 0.91738E+01
rms(prec ) = 0.10735E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6812
1.5091 0.3621 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.31020758
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405551.39566187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.97362486
PAW double counting = 59144.11400178 -57503.52384951
entropy T*S EENTRO = -0.00631061
eigenvalues EBANDS = -2484.80033110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -509.28076226 eV
energy without entropy = -509.27445165 energy(sigma->0) = -509.27865873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.1046138E+03 (-0.6215877E+01)
number of electron 674.0000010 magnetization 60.5370450
augmentation part 201.1546202 magnetization 47.5830802
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.290844 electrons x Angstroem
Tr[quadrupol] -14298.074927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002475 eV
added-field ion interaction -9.307959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50073E+01 rms(broyden)= 0.50065E+01
rms(prec ) = 0.64169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
1.7448 0.5639 0.4397 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.34190387
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405065.21801243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.84345756
PAW double counting = 61302.13517121 -59684.21161033
entropy T*S EENTRO = 0.00461505
eigenvalues EBANDS = -2758.61008464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.66700310 eV
energy without entropy = -404.67161815 energy(sigma->0) = -404.66854145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) : 0.3311390E+02 (-0.3016963E+01)
number of electron 674.0000010 magnetization 58.1405362
augmentation part 200.7970074 magnetization 41.6945305
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.558149 electrons x Angstroem
Tr[quadrupol] -14310.786667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009114 eV
added-field ion interaction -14.531940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18148E+01 rms(broyden)= 0.18144E+01
rms(prec ) = 0.18561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7462
2.0313 0.5257 0.5257 0.5173 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.11128373
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405401.82354824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.90878069
PAW double counting = 61342.13227599 -59716.26270418
entropy T*S EENTRO = -0.00826763
eigenvalues EBANDS = -2392.65848109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.55310411 eV
energy without entropy = -371.54483648 energy(sigma->0) = -371.55034823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) :-0.6611036E+01 (-0.6452551E+00)
number of electron 674.0000010 magnetization 57.3735158
augmentation part 200.9400374 magnetization 39.9903232
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.447803 electrons x Angstroem
Tr[quadrupol] -14311.716862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005867 eV
added-field ion interaction 15.667221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27184E+01 rms(broyden)= 0.27182E+01
rms(prec ) = 0.35104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
2.0924 0.7022 0.4556 0.4556 0.1319 0.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.31369208
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405411.18554989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.65657895
PAW double counting = 62063.05144369 -60442.64159182
entropy T*S EENTRO = 0.00088153
eigenvalues EBANDS = -2413.40715134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.16414020 eV
energy without entropy = -378.16502172 energy(sigma->0) = -378.16443404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9956
total energy-change (2. order) : 0.5760867E+01 (-0.2649167E+00)
number of electron 674.0000010 magnetization 55.2305997
augmentation part 200.8813015 magnetization 38.6368374
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.128216 electrons x Angstroem
Tr[quadrupol] -14308.529714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction 1.808029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12882E+01 rms(broyden)= 0.12881E+01
rms(prec ) = 0.13337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
2.0853 0.7345 0.7345 0.4966 0.4966 0.1319 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45988604
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405351.84477161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.83973393
PAW double counting = 62247.76262546 -60629.16695504
entropy T*S EENTRO = -0.01657667
eigenvalues EBANDS = -2452.48477237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.40327365 eV
energy without entropy = -372.38669699 energy(sigma->0) = -372.39774810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) :-0.6757153E+01 (-0.1752507E+00)
number of electron 674.0000010 magnetization 53.2324106
augmentation part 200.8396868 magnetization 36.9383150
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.368777 electrons x Angstroem
Tr[quadrupol] -14306.557581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003979 eV
added-field ion interaction 7.400867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11605E+01 rms(broyden)= 0.11605E+01
rms(prec ) = 0.12637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7007
2.0313 0.9457 0.9457 0.1319 0.4420 0.4420 0.4260 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.04922623
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405318.65907303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.36000862
PAW double counting = 62241.22821035 -60621.88532901
entropy T*S EENTRO = -0.00158531
eigenvalues EBANDS = -2494.29944135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.16042689 eV
energy without entropy = -379.15884158 energy(sigma->0) = -379.15989845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10347
total energy-change (2. order) :-0.4200868E+01 (-0.1364748E+00)
number of electron 674.0000010 magnetization 50.6082286
augmentation part 200.6889714 magnetization 34.5855202
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.476736 electrons x Angstroem
Tr[quadrupol] -14305.752354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006649 eV
added-field ion interaction 8.145063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12190E+01 rms(broyden)= 0.12190E+01
rms(prec ) = 0.14066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
1.6878 1.6878 0.8671 0.5521 0.4919 0.4919 0.1319 0.2706 0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.79075152
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405316.26733275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16602262
PAW double counting = 62214.51226654 -60594.18718814
entropy T*S EENTRO = 0.00007079
eigenvalues EBANDS = -2500.42344166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36129447 eV
energy without entropy = -383.36136526 energy(sigma->0) = -383.36131806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.3806134E+01 (-0.1063613E+00)
number of electron 674.0000010 magnetization 48.8026128
augmentation part 200.3844683 magnetization 33.5048988
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.566970 electrons x Angstroem
Tr[quadrupol] -14306.401333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009404 eV
added-field ion interaction 7.995081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90648E+00 rms(broyden)= 0.90647E+00
rms(prec ) = 0.99610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
1.8689 1.8689 0.6959 0.6959 0.5315 0.5315 0.4012 0.1319 0.2301 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.63801403
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405349.36887166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.59524138
PAW double counting = 62164.72661706 -60542.97005240
entropy T*S EENTRO = -0.00533445
eigenvalues EBANDS = -2469.83059894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.16742837 eV
energy without entropy = -387.16209392 energy(sigma->0) = -387.16565022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) :-0.2443657E+01 (-0.4893972E-01)
number of electron 674.0000010 magnetization 46.2009818
augmentation part 200.2965895 magnetization 31.3703923
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.579910 electrons x Angstroem
Tr[quadrupol] -14306.842694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009839 eV
added-field ion interaction 8.177552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75601E+00 rms(broyden)= 0.75599E+00
rms(prec ) = 0.80243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
1.9560 1.9560 0.7345 0.7345 0.5721 0.5721 0.4054 0.1319 0.2626 0.2626
0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.82005108
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405361.68494721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.72185820
PAW double counting = 62137.77952645 -60515.69039270
entropy T*S EENTRO = -0.00041468
eigenvalues EBANDS = -2458.60432342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.61108567 eV
energy without entropy = -389.61067099 energy(sigma->0) = -389.61094745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10961
total energy-change (2. order) :-0.2958631E+01 (-0.5660800E-01)
number of electron 674.0000010 magnetization 42.0634312
augmentation part 200.3015574 magnetization 27.9197745
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.570624 electrons x Angstroem
Tr[quadrupol] -14308.218560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009526 eV
added-field ion interaction 26.774471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59663E+00 rms(broyden)= 0.59662E+00
rms(prec ) = 0.61217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7703
2.1186 2.1186 0.9470 0.9470 0.6695 0.6695 0.4679 0.4679 0.1319 0.2685
0.2187 0.2187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.41728252
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405369.84080132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.53448709
PAW double counting = 62116.64351591 -60494.60547504
entropy T*S EENTRO = -0.01088314
eigenvalues EBANDS = -2469.75539907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.56971645 eV
energy without entropy = -392.55883331 energy(sigma->0) = -392.56608874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11865
total energy-change (2. order) :-0.4108537E+01 (-0.1181829E+00)
number of electron 674.0000010 magnetization 37.5581712
augmentation part 200.3508460 magnetization 24.8643235
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.524717 electrons x Angstroem
Tr[quadrupol] -14308.909655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008055 eV
added-field ion interaction 29.317146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61079E+00 rms(broyden)= 0.61078E+00
rms(prec ) = 0.64140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8119
2.8052 1.9346 1.2234 1.2234 0.6273 0.6273 0.4768 0.4768 0.1319 0.3327
0.2589 0.2224 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.96142865
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405376.46840550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.71205105
PAW double counting = 62104.03561046 -60482.34376955
entropy T*S EENTRO = -0.01939278
eigenvalues EBANDS = -2466.60333199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.67825304 eV
energy without entropy = -396.65886027 energy(sigma->0) = -396.67178878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12133
total energy-change (2. order) :-0.3377310E+01 (-0.1319195E+00)
number of electron 674.0000010 magnetization 33.6762050
augmentation part 200.2775266 magnetization 22.5768079
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.480887 electrons x Angstroem
Tr[quadrupol] -14309.835361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006765 eV
added-field ion interaction 26.868283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52026E+00 rms(broyden)= 0.52024E+00
rms(prec ) = 0.53902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
3.3023 1.9921 1.3601 1.3601 0.6251 0.6251 0.4885 0.4885 0.4613 0.1319
0.2989 0.2496 0.2280 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.51385565
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405396.41876044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.47575968
PAW double counting = 62064.40914307 -60442.63540773
entropy T*S EENTRO = -0.01551094
eigenvalues EBANDS = -2445.43219910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.05556321 eV
energy without entropy = -400.04005227 energy(sigma->0) = -400.05039289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11921
total energy-change (2. order) :-0.3525864E+01 (-0.9613796E-01)
number of electron 674.0000010 magnetization 26.7390167
augmentation part 200.1411974 magnetization 17.0197348
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.404822 electrons x Angstroem
Tr[quadrupol] -14310.532673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004794 eV
added-field ion interaction 20.202661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53118E+00 rms(broyden)= 0.53116E+00
rms(prec ) = 0.55814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9229
4.4803 2.1413 1.4703 1.4703 0.6733 0.6733 0.4966 0.4966 0.5183 0.3657
0.1319 0.2606 0.2383 0.2131 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.85020454
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405415.48043381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.84250726
PAW double counting = 61983.23613740 -60360.93814117
entropy T*S EENTRO = -0.01460894
eigenvalues EBANDS = -2421.12464877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58142688 eV
energy without entropy = -403.56681794 energy(sigma->0) = -403.57655724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13185
total energy-change (2. order) :-0.4562610E+01 (-0.2154793E+00)
number of electron 674.0000010 magnetization 23.6440589
augmentation part 199.9185994 magnetization 16.7079637
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.270142 electrons x Angstroem
Tr[quadrupol] -14312.079173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002135 eV
added-field ion interaction 11.063441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54149E+00 rms(broyden)= 0.54146E+00
rms(prec ) = 0.56186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9193
4.8842 2.2445 1.4946 1.4946 0.6976 0.6976 0.5130 0.5130 0.4498 0.4498
0.1319 0.2755 0.2592 0.2165 0.2165 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.71364381
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405447.36780122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.35392344
PAW double counting = 61813.35744161 -60190.05513442
entropy T*S EENTRO = -0.02967596
eigenvalues EBANDS = -2382.16399114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.14403728 eV
energy without entropy = -408.11436132 energy(sigma->0) = -408.13414529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.1801509E+01 (-0.4185449E-01)
number of electron 674.0000010 magnetization 23.4057066
augmentation part 199.8530103 magnetization 17.9574884
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.177372 electrons x Angstroem
Tr[quadrupol] -14312.634386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000920 eV
added-field ion interaction 6.734907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51950E+00 rms(broyden)= 0.51949E+00
rms(prec ) = 0.52768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8770
4.8826 2.1893 1.4866 1.4866 0.6899 0.6899 0.5115 0.5115 0.4638 0.4638
0.2411 0.1319 0.2862 0.2567 0.2219 0.2133 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.38632438
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405454.18396612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81993514
PAW double counting = 61734.84256474 -60111.23912593
entropy T*S EENTRO = -0.03090387
eigenvalues EBANDS = -2371.58793098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94554603 eV
energy without entropy = -409.91464217 energy(sigma->0) = -409.93524474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10803
total energy-change (2. order) :-0.2711944E+00 (-0.2728020E-02)
number of electron 674.0000010 magnetization 24.9187486
augmentation part 199.8497514 magnetization 19.6071217
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.171176 electrons x Angstroem
Tr[quadrupol] -14312.651323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000857 eV
added-field ion interaction 5.988916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51897E+00 rms(broyden)= 0.51897E+00
rms(prec ) = 0.52701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8854
4.9096 2.1215 1.4686 1.4686 1.0336 0.6965 0.6965 0.5302 0.5302 0.4850
0.4850 0.1319 0.3059 0.2585 0.2218 0.2218 0.2050 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.64039692
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405454.56498503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56246162
PAW double counting = 61728.97500355 -60105.36498815
entropy T*S EENTRO = -0.03056694
eigenvalues EBANDS = -2370.48161899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.21674043 eV
energy without entropy = -410.18617348 energy(sigma->0) = -410.20655144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10644
total energy-change (2. order) : 0.4681473E+00 (-0.5039639E-02)
number of electron 674.0000010 magnetization 28.3777321
augmentation part 199.8706364 magnetization 22.1164242
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.191645 electrons x Angstroem
Tr[quadrupol] -14312.311384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001074 eV
added-field ion interaction 6.705062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49554E+00 rms(broyden)= 0.49554E+00
rms(prec ) = 0.50804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9802
5.6262 2.6479 2.0292 1.3990 1.3990 0.7133 0.7133 0.6038 0.6038 0.5061
0.5061 0.1319 0.3160 0.3160 0.2536 0.2536 0.2197 0.2120 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.35632479
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405452.06424066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00368405
PAW double counting = 61769.10855449 -60145.57768723
entropy T*S EENTRO = -0.03096734
eigenvalues EBANDS = -2373.59181780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74859309 eV
energy without entropy = -409.71762576 energy(sigma->0) = -409.73827065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13159
total energy-change (2. order) : 0.8005408E+00 (-0.2264652E-01)
number of electron 674.0000010 magnetization 31.8634310
augmentation part 199.8864368 magnetization 23.5327534
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.263016 electrons x Angstroem
Tr[quadrupol] -14311.968375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002024 eV
added-field ion interaction 9.202118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49782E+00 rms(broyden)= 0.49781E+00
rms(prec ) = 0.51825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0190
5.8110 3.7963 2.0341 1.4130 1.4130 0.7586 0.6975 0.6975 0.5033 0.5033
0.4876 0.4876 0.3357 0.1319 0.2582 0.2582 0.2241 0.2109 0.1891 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.85243217
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405453.52000201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99228935
PAW double counting = 61848.11494459 -60224.67683765
entropy T*S EENTRO = -0.01449234
eigenvalues EBANDS = -2374.74394303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.94805231 eV
energy without entropy = -408.93355996 energy(sigma->0) = -408.94322153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12452
total energy-change (2. order) : 0.5041451E+00 (-0.1297931E-01)
number of electron 674.0000010 magnetization 33.8377643
augmentation part 199.9247369 magnetization 24.1910151
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.270898 electrons x Angstroem
Tr[quadrupol] -14311.376380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002147 eV
added-field ion interaction 10.286122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50653E+00 rms(broyden)= 0.50653E+00
rms(prec ) = 0.51456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9925
5.7361 4.2213 2.0465 1.4201 1.4201 0.7029 0.7029 0.6948 0.5189 0.5189
0.4861 0.4861 0.3403 0.1319 0.2586 0.2586 0.2222 0.2119 0.1854 0.1643
0.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.93631273
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405444.39287547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.65887555
PAW double counting = 61903.89442141 -60280.68649531
entropy T*S EENTRO = -0.00893269
eigenvalues EBANDS = -2384.89277008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.44390726 eV
energy without entropy = -408.43497457 energy(sigma->0) = -408.44092969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) : 0.3512162E+00 (-0.3250705E-02)
number of electron 674.0000010 magnetization 26.3778000
augmentation part 199.9334652 magnetization 16.2132761
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.285025 electrons x Angstroem
Tr[quadrupol] -14311.209998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002377 eV
added-field ion interaction 11.672950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56382E+00 rms(broyden)= 0.56382E+00
rms(prec ) = 0.57010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
7.4042 2.0839 1.5946 1.5946 1.4655 1.4655 0.8535 0.7009 0.7009 0.5782
0.5782 0.4654 0.4654 0.3904 0.1319 0.3166 0.2685 0.2462 0.2286 0.2093
0.1923 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.32291074
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405442.79391566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10785854
PAW double counting = 61921.62386974 -60298.36648985
entropy T*S EENTRO = -0.00905606
eigenvalues EBANDS = -2388.02542514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.09269110 eV
energy without entropy = -408.08363503 energy(sigma->0) = -408.08967241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14767
total energy-change (2. order) :-0.1854862E+01 (-0.6251974E-01)
number of electron 674.0000010 magnetization 20.2596346
augmentation part 199.8977011 magnetization 12.6570134
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.185592 electrons x Angstroem
Tr[quadrupol] -14312.164666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001008 eV
added-field ion interaction 7.047011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55251E+00 rms(broyden)= 0.55250E+00
rms(prec ) = 0.57458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
10.1568 2.1874 1.7930 1.7930 1.5716 1.5716 0.8694 0.8694 0.6354 0.6354
0.6231 0.4767 0.4767 0.4070 0.1319 0.3285 0.2795 0.2436 0.2436 0.2234
0.2099 0.1915 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.69834097
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405447.24120072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18473254
PAW double counting = 61812.58757209 -60189.39466430
entropy T*S EENTRO = -0.02184745
eigenvalues EBANDS = -2378.80804326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94755355 eV
energy without entropy = -409.92570609 energy(sigma->0) = -409.94027106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15006
total energy-change (2. order) :-0.1300709E+01 (-0.6077402E-01)
number of electron 674.0000010 magnetization 13.5362407
augmentation part 199.8738749 magnetization 8.8228273
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.089995 electrons x Angstroem
Tr[quadrupol] -14313.146126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 2.611605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65081E+00 rms(broyden)= 0.65080E+00
rms(prec ) = 0.67399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
13.4251 2.2430 1.8944 1.8944 1.6767 1.6767 0.9670 0.9670 0.6516 0.6516
0.5358 0.4863 0.4863 0.3895 0.3895 0.3202 0.1319 0.2552 0.2552 0.2261
0.2100 0.1906 0.1700 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.26370626
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405449.99603207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90874511
PAW double counting = 61691.35977533 -60068.02832926
entropy T*S EENTRO = -0.02642081
eigenvalues EBANDS = -2371.77726369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.24826253 eV
energy without entropy = -411.22184172 energy(sigma->0) = -411.23945559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14413
total energy-change (2. order) :-0.1053189E+01 (-0.3811996E-01)
number of electron 674.0000010 magnetization 9.0160474
augmentation part 199.8894174 magnetization 6.6494335
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.027900 electrons x Angstroem
Tr[quadrupol] -14313.872231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.726413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57812E+00 rms(broyden)= 0.57811E+00
rms(prec ) = 0.60519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
16.0562 2.1485 1.8962 1.8962 1.7254 1.7254 0.9715 0.9715 0.6867 0.6867
0.5138 0.5138 0.5086 0.4544 0.4544 0.3566 0.1319 0.2929 0.2655 0.2431
0.2292 0.2091 0.1937 0.1694 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92590205
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405440.99245204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72536728
PAW double counting = 61602.68903322 -59979.39990178
entropy T*S EENTRO = 0.00113077
eigenvalues EBANDS = -2377.29808749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30145139 eV
energy without entropy = -412.30258215 energy(sigma->0) = -412.30182831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12364
total energy-change (2. order) :-0.6502905E+00 (-0.1083219E-01)
number of electron 674.0000010 magnetization 7.0649648
augmentation part 199.8987716 magnetization 5.6090081
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.066500 electrons x Angstroem
Tr[quadrupol] -14314.102060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction -1.136151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42592E+00 rms(broyden)= 0.42592E+00
rms(prec ) = 0.44811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
16.5622 2.1211 1.8920 1.8920 1.7215 1.7215 0.9588 0.9588 0.7038 0.7038
0.5330 0.5086 0.5086 0.4443 0.4443 0.3636 0.1319 0.2794 0.2783 0.2364
0.2364 0.2136 0.2136 0.1896 0.1719 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.51605731
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405430.53597680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94687236
PAW double counting = 61606.00693846 -59983.06160368
entropy T*S EENTRO = 0.01513937
eigenvalues EBANDS = -2386.88672547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.95174184 eV
energy without entropy = -412.96688122 energy(sigma->0) = -412.95678830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.4681586E+00 (-0.2516280E-02)
number of electron 674.0000010 magnetization 6.3012350
augmentation part 199.9139437 magnetization 5.0895649
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.075552 electrons x Angstroem
Tr[quadrupol] -14314.080490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction -1.065392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33716E+00 rms(broyden)= 0.33715E+00
rms(prec ) = 0.35740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
16.8339 2.1022 1.9314 1.9314 1.7090 1.7090 0.9268 0.9268 0.6971 0.6971
0.5079 0.5079 0.5589 0.4896 0.4896 0.3670 0.3523 0.3523 0.1319 0.2690
0.2690 0.2375 0.2310 0.2091 0.1933 0.1695 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58677845
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405422.52445446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38905131
PAW double counting = 61615.07674363 -59992.35240826
entropy T*S EENTRO = 0.01243386
eigenvalues EBANDS = -2394.65560158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41990045 eV
energy without entropy = -413.43233431 energy(sigma->0) = -413.42404507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) :-0.2095452E+00 (-0.1176462E-02)
number of electron 674.0000010 magnetization 5.6615812
augmentation part 199.9356514 magnetization 4.6012616
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.072092 electrons x Angstroem
Tr[quadrupol] -14313.919413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction -1.016593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30469E+00 rms(broyden)= 0.30469E+00
rms(prec ) = 0.32621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
17.4344 2.1031 2.1031 2.0106 1.7407 1.7407 0.9915 0.9915 0.9070 0.9070
0.6553 0.6553 0.5020 0.5020 0.5009 0.4384 0.4384 0.3507 0.1319 0.2965
0.2647 0.2450 0.2284 0.2092 0.1946 0.1876 0.1698 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63559298
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405414.13477447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11025446
PAW double counting = 61625.22929857 -60002.67653206
entropy T*S EENTRO = 0.00972765
eigenvalues EBANDS = -2402.85056938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62944565 eV
energy without entropy = -413.63917331 energy(sigma->0) = -413.63268820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.3722497E+00 (-0.2411535E-02)
number of electron 674.0000010 magnetization 5.4040566
augmentation part 199.9841821 magnetization 4.4905320
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.046686 electrons x Angstroem
Tr[quadrupol] -14313.375816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -0.658343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26210E+00 rms(broyden)= 0.26209E+00
rms(prec ) = 0.29123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
18.9014 2.1234 2.1234 2.1367 2.1367 1.5347 1.1972 1.1972 0.9933 0.9933
0.6742 0.6742 0.5511 0.5511 0.4752 0.4752 0.4464 0.3647 0.1319 0.3083
0.2752 0.2588 0.2471 0.2278 0.2094 0.1928 0.1774 0.1704 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99393099
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405392.94103979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58759162
PAW double counting = 61659.22527265 -60037.07607594
entropy T*S EENTRO = 0.00705438
eigenvalues EBANDS = -2423.84598589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00169537 eV
energy without entropy = -414.00874976 energy(sigma->0) = -414.00404683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11374
total energy-change (2. order) :-0.2418230E+00 (-0.2376947E-02)
number of electron 674.0000010 magnetization 4.3379284
augmentation part 200.0367662 magnetization 3.4676560
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.012417 electrons x Angstroem
Tr[quadrupol] -14312.444321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.175102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19713E+00 rms(broyden)= 0.19712E+00
rms(prec ) = 0.21028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
20.1452 2.3154 2.3154 1.9580 1.9580 1.3233 1.3233 1.3619 1.0633 1.0633
0.6883 0.6883 0.5604 0.5604 0.4812 0.4812 0.4834 0.4258 0.3510 0.1319
0.3061 0.2679 0.2587 0.2463 0.2280 0.2094 0.1928 0.1777 0.1696 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47723133
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405362.33529082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12333740
PAW double counting = 61716.90146440 -60095.34098302
entropy T*S EENTRO = 0.00759754
eigenvalues EBANDS = -2454.12443184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.24351839 eV
energy without entropy = -414.25111593 energy(sigma->0) = -414.24605091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10786
total energy-change (2. order) :-0.2244497E+00 (-0.1376879E-02)
number of electron 674.0000010 magnetization 3.3752122
augmentation part 200.0776006 magnetization 2.6714779
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.011356 electrons x Angstroem
Tr[quadrupol] -14311.831969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.126250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15164E+00 rms(broyden)= 0.15164E+00
rms(prec ) = 0.16191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
20.9616 2.2823 2.2823 1.9206 1.9206 1.4188 1.4188 1.4187 1.0952 1.0952
0.7112 0.7112 0.5898 0.5898 0.5404 0.4869 0.4869 0.4431 0.3542 0.1319
0.3143 0.2876 0.2702 0.2477 0.2477 0.2276 0.2094 0.1928 0.1775 0.1699
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77858393
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405341.03139358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75541282
PAW double counting = 61733.07431776 -60111.78051163
entropy T*S EENTRO = 0.00420876
eigenvalues EBANDS = -2475.31614274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46796807 eV
energy without entropy = -414.47217683 energy(sigma->0) = -414.46937099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10635
total energy-change (2. order) :-0.1228776E+00 (-0.8682398E-03)
number of electron 674.0000010 magnetization 2.7069583
augmentation part 200.1028060 magnetization 2.2001270
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.052454 electrons x Angstroem
Tr[quadrupol] -14311.556981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 2.304713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15116E+00 rms(broyden)= 0.15116E+00
rms(prec ) = 0.17920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
21.2272 2.4741 2.4741 1.7525 1.7525 1.4765 1.4765 1.5375 1.0517 1.0517
0.7532 0.7532 0.6182 0.6182 0.4920 0.4920 0.5216 0.4901 0.3615 0.3615
0.1319 0.3028 0.2734 0.2520 0.2501 0.2277 0.2094 0.1923 0.1886 0.1779
0.1697 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.95696988
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405326.54328484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56109086
PAW double counting = 61726.00262819 -60104.71857538
entropy T*S EENTRO = 0.00240178
eigenvalues EBANDS = -2491.89963282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59084572 eV
energy without entropy = -414.59324750 energy(sigma->0) = -414.59164631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10835
total energy-change (2. order) :-0.2096208E-01 (-0.7484606E-03)
number of electron 674.0000010 magnetization 2.2131629
augmentation part 200.1273011 magnetization 1.8440153
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.074799 electrons x Angstroem
Tr[quadrupol] -14310.806628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction 1.724290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10722E+00 rms(broyden)= 0.10722E+00
rms(prec ) = 0.12502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
21.3730 2.8090 2.8090 1.5170 1.5170 1.7582 1.5697 1.5697 0.9525 0.9525
0.8511 0.8511 0.6515 0.6515 0.5456 0.5456 0.4741 0.4741 0.4236 0.3790
0.1319 0.3192 0.2998 0.2668 0.2566 0.2467 0.2279 0.2094 0.1928 0.1779
0.1709 0.1709 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.37646370
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405306.77083158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45647153
PAW double counting = 61731.20742240 -60109.98208738
entropy T*S EENTRO = 0.00023356
eigenvalues EBANDS = -2510.94703664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61180780 eV
energy without entropy = -414.61204136 energy(sigma->0) = -414.61188565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.1483057E+00 (-0.9597168E-03)
number of electron 674.0000010 magnetization 1.2528492
augmentation part 200.1442663 magnetization 0.9933239
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.136408 electrons x Angstroem
Tr[quadrupol] -14310.036187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000544 eV
added-field ion interaction 5.993469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76724E-01 rms(broyden)= 0.76719E-01
rms(prec ) = 0.85989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4150
21.9697 3.2359 3.2359 2.0718 1.6013 1.6013 1.4362 1.4362 1.0967 1.0967
0.9186 0.9186 0.6752 0.6752 0.5773 0.5773 0.4808 0.4808 0.4597 0.4027
0.3544 0.1319 0.3109 0.2824 0.2674 0.2504 0.2487 0.2278 0.2094 0.1928
0.1776 0.1700 0.1700 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.64526251
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405281.59316421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23771211
PAW double counting = 61743.19050600 -60122.00606088
entropy T*S EENTRO = -0.00074870
eigenvalues EBANDS = -2540.28117693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76011351 eV
energy without entropy = -414.75936480 energy(sigma->0) = -414.75986394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12319
total energy-change (2. order) :-0.9843414E-01 (-0.1642797E-02)
number of electron 674.0000010 magnetization 0.3722216
augmentation part 200.1610221 magnetization 0.3113028
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.212920 electrons x Angstroem
Tr[quadrupol] -14308.717647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001326 eV
added-field ion interaction 10.625789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55777E-01 rms(broyden)= 0.55763E-01
rms(prec ) = 0.57519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
22.8120 3.4336 3.4336 2.4513 1.6448 1.6448 1.2937 1.2937 1.1980 1.1980
1.0155 1.0155 0.6822 0.6822 0.5877 0.5877 0.4830 0.4830 0.5058 0.4541
0.3557 0.3557 0.1319 0.3051 0.2763 0.2598 0.2495 0.2482 0.2279 0.2094
0.1928 0.1777 0.1697 0.1697 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.27680060
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405243.02991708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04492144
PAW double counting = 61752.79461973 -60131.58157420
entropy T*S EENTRO = -0.00210517
eigenvalues EBANDS = -2583.40884957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85854765 eV
energy without entropy = -414.85644249 energy(sigma->0) = -414.85784593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11225
total energy-change (2. order) :-0.9435923E-01 (-0.7803659E-03)
number of electron 674.0000010 magnetization 0.0514621
augmentation part 200.1708840 magnetization 0.1606994
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.246139 electrons x Angstroem
Tr[quadrupol] -14307.878106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001772 eV
added-field ion interaction 11.549187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53090E-01 rms(broyden)= 0.53086E-01
rms(prec ) = 0.54467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
23.4269 4.5816 2.6406 2.6406 1.6402 1.6402 1.6487 1.2045 1.2045 1.1173
1.1173 1.0313 0.7614 0.6745 0.6745 0.5896 0.5896 0.4817 0.4817 0.5111
0.4220 0.3683 0.1319 0.3214 0.3040 0.2715 0.2580 0.2483 0.2449 0.2278
0.2094 0.1928 0.1777 0.1697 0.1697 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.19975212
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405219.68132833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88114722
PAW double counting = 61748.51541849 -60127.24260129
entropy T*S EENTRO = -0.00163372
eigenvalues EBANDS = -2607.67121798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95290688 eV
energy without entropy = -414.95127316 energy(sigma->0) = -414.95236231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10898
total energy-change (2. order) :-0.8770201E-01 (-0.4712063E-03)
number of electron 674.0000010 magnetization 0.2569581
augmentation part 200.1814583 magnetization 0.4016948
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.257445 electrons x Angstroem
Tr[quadrupol] -14307.306247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001939 eV
added-field ion interaction 11.311569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49283E-01 rms(broyden)= 0.49283E-01
rms(prec ) = 0.51060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
23.5279 4.9671 2.7269 2.7269 1.6350 1.6350 1.9473 1.1613 1.1613 1.2404
1.2404 0.9875 0.9875 0.6757 0.6757 0.5905 0.5905 0.5793 0.4830 0.4830
0.4700 0.3730 0.3730 0.1319 0.3112 0.3055 0.2702 0.2576 0.2278 0.2470
0.2454 0.2094 0.1928 0.1777 0.1697 0.1697 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.96196776
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405205.97753826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74978713
PAW double counting = 61749.35205810 -60128.09549743
entropy T*S EENTRO = -0.00160998
eigenvalues EBANDS = -2621.07733281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04060889 eV
energy without entropy = -415.03899891 energy(sigma->0) = -415.04007223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11529
total energy-change (2. order) :-0.6436176E-01 (-0.6553848E-03)
number of electron 674.0000010 magnetization 0.3806185
augmentation part 200.1766943 magnetization 0.4284428
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.271351 electrons x Angstroem
Tr[quadrupol] -14306.663625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002154 eV
added-field ion interaction 11.112937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46047E-01 rms(broyden)= 0.46046E-01
rms(prec ) = 0.51285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
23.5291 5.2351 2.8096 2.8096 1.6360 1.6360 1.7609 1.4342 1.4342 1.1662
1.1662 1.0054 1.0054 0.6850 0.6850 0.6505 0.5987 0.5987 0.4831 0.4831
0.5052 0.3994 0.3778 0.3462 0.1319 0.3069 0.2990 0.2690 0.2565 0.2278
0.2479 0.2440 0.2094 0.1928 0.1777 0.1697 0.1697 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.76312012
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405193.63999061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67591728
PAW double counting = 61757.52779444 -60136.27471056
entropy T*S EENTRO = -0.00201534
eigenvalues EBANDS = -2633.20264258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10497064 eV
energy without entropy = -415.10295531 energy(sigma->0) = -415.10429887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11113
total energy-change (2. order) :-0.2383243E-01 (-0.3360965E-03)
number of electron 674.0000010 magnetization 0.2571393
augmentation part 200.1703942 magnetization 0.2487398
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.271917 electrons x Angstroem
Tr[quadrupol] -14306.351623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002163 eV
added-field ion interaction 10.324821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41070E-01 rms(broyden)= 0.41070E-01
rms(prec ) = 0.46900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
23.6325 5.5758 2.8866 2.8866 1.6367 1.6367 1.8876 1.8876 1.1749 1.1749
1.1913 1.0399 1.0399 0.7639 0.6792 0.6792 0.5944 0.5944 0.5416 0.4817
0.4817 0.4641 0.4205 0.3660 0.1319 0.3273 0.3038 0.2879 0.2696 0.2566
0.2278 0.2481 0.2440 0.2094 0.1928 0.1777 0.1697 0.1697 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.97499518
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405188.78544214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66026534
PAW double counting = 61758.65163177 -60137.37006016
entropy T*S EENTRO = -0.00230412
eigenvalues EBANDS = -2637.30544555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12880308 eV
energy without entropy = -415.12649896 energy(sigma->0) = -415.12803504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11322
total energy-change (2. order) :-0.6579214E-01 (-0.3102175E-03)
number of electron 674.0000010 magnetization -0.0378415
augmentation part 200.1653241 magnetization -0.0414501
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.261194 electrons x Angstroem
Tr[quadrupol] -14306.296033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001996 eV
added-field ion interaction 9.917686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25761E-01 rms(broyden)= 0.25760E-01
rms(prec ) = 0.27825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
23.8580 7.0693 3.1449 3.1449 2.0465 2.0465 1.6388 1.6388 1.1754 1.1754
1.1473 1.1473 1.1248 0.8540 0.6780 0.6780 0.7105 0.5932 0.5932 0.5360
0.4822 0.4822 0.4276 0.3687 0.3644 0.1319 0.3074 0.3074 0.2710 0.2278
0.2606 0.2532 0.2485 0.2435 0.2094 0.1928 0.1777 0.1697 0.1697 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.56802778
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405188.30263401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60118510
PAW double counting = 61751.45462548 -60130.13086648
entropy T*S EENTRO = -0.00198015
eigenvalues EBANDS = -2637.43050952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19459521 eV
energy without entropy = -415.19261506 energy(sigma->0) = -415.19393516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12173
total energy-change (2. order) :-0.8386985E-01 (-0.6396174E-03)
number of electron 674.0000010 magnetization -0.0280979
augmentation part 200.1657342 magnetization 0.0158718
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.243626 electrons x Angstroem
Tr[quadrupol] -14306.175111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001736 eV
added-field ion interaction 9.250591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23558E-01 rms(broyden)= 0.23556E-01
rms(prec ) = 0.26125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
23.7968 8.4499 3.2380 3.2380 1.9514 1.9514 1.6397 1.6397 1.1726 1.1726
1.2039 1.2039 1.1704 0.8128 0.8128 0.6786 0.6786 0.5864 0.5864 0.5396
0.4829 0.4829 0.4388 0.4388 0.3719 0.1319 0.3513 0.3046 0.3046 0.2703
0.2094 0.2278 0.2585 0.2484 0.2484 0.2430 0.1928 0.1777 0.1697 0.1697
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.90119270
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405185.86904442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51300547
PAW double counting = 61746.45682276 -60125.13797339
entropy T*S EENTRO = -0.00177603
eigenvalues EBANDS = -2639.18824875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27846506 eV
energy without entropy = -415.27668903 energy(sigma->0) = -415.27787305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11115
total energy-change (2. order) :-0.3514105E-01 (-0.1509202E-03)
number of electron 674.0000010 magnetization 0.0202096
augmentation part 200.1625515 magnetization 0.0536797
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.237526 electrons x Angstroem
Tr[quadrupol] -14306.112177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001651 eV
added-field ion interaction 9.018965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17069E-01 rms(broyden)= 0.17068E-01
rms(prec ) = 0.19520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
23.7357 9.9149 3.3313 3.3313 2.1564 1.6400 1.6400 1.4981 1.4981 1.1735
1.1735 1.2312 1.2312 0.9113 0.9113 0.6812 0.6812 0.5942 0.5942 0.5925
0.5925 0.4818 0.4818 0.4445 0.3733 0.3733 0.1319 0.3238 0.3068 0.2997
0.2704 0.2094 0.2278 0.2575 0.2471 0.2471 0.2424 0.1928 0.1777 0.1697
0.1697 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.66965258
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405185.21678193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48111744
PAW double counting = 61748.64978002 -60127.34276630
entropy T*S EENTRO = -0.00175454
eigenvalues EBANDS = -2639.60040998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31360612 eV
energy without entropy = -415.31185158 energy(sigma->0) = -415.31302127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11531
total energy-change (2. order) :-0.4999777E-01 (-0.1539942E-03)
number of electron 674.0000010 magnetization -0.0400226
augmentation part 200.1598994 magnetization -0.0247324
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.230849 electrons x Angstroem
Tr[quadrupol] -14306.044836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001559 eV
added-field ion interaction 8.765440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15859E-01 rms(broyden)= 0.15858E-01
rms(prec ) = 0.19215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
23.8470 10.5547 3.4930 3.4930 1.6403 1.6403 1.9753 1.7128 1.7128 1.1746
1.1746 1.2062 1.2062 0.9836 0.9836 0.6815 0.6815 0.5947 0.5947 0.6244
0.6244 0.4816 0.4816 0.4759 0.4261 0.3715 0.3658 0.1319 0.3142 0.3053
0.2918 0.2700 0.2094 0.2278 0.2573 0.2467 0.2467 0.2417 0.1928 0.1777
0.1697 0.1697 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.41621896
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405184.55233560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43857481
PAW double counting = 61752.36731014 -60131.07491625
entropy T*S EENTRO = -0.00189638
eigenvalues EBANDS = -2640.00411616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36360389 eV
energy without entropy = -415.36170751 energy(sigma->0) = -415.36297176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11198
total energy-change (2. order) :-0.4003114E-01 (-0.8536759E-04)
number of electron 674.0000010 magnetization -0.0974908
augmentation part 200.1578537 magnetization -0.0752913
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.217427 electrons x Angstroem
Tr[quadrupol] -14306.083055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001383 eV
added-field ion interaction 7.607084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99271E-02 rms(broyden)= 0.99262E-02
rms(prec ) = 0.11830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
23.9399 10.8583 3.6072 3.6072 2.1245 2.1245 1.6404 1.6404 1.4954 1.1743
1.1743 1.2139 1.2139 1.0106 1.0106 0.6795 0.6795 0.6848 0.6848 0.5933
0.5933 0.5444 0.4819 0.4819 0.4384 0.3806 0.3806 0.1319 0.3459 0.3067
0.3067 0.2843 0.2695 0.2094 0.2278 0.2574 0.2467 0.2467 0.2413 0.1928
0.1777 0.1697 0.1697 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.25803903
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405186.87481959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40881334
PAW double counting = 61749.77463287 -60128.47142054
entropy T*S EENTRO = -0.00179369
eigenvalues EBANDS = -2636.54464306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40363503 eV
energy without entropy = -415.40184134 energy(sigma->0) = -415.40303713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.2200277E-01 (-0.2831489E-04)
number of electron 674.0000010 magnetization -0.0983963
augmentation part 200.1578931 magnetization -0.0656101
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.207941 electrons x Angstroem
Tr[quadrupol] -14306.152110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001265 eV
added-field ion interaction 7.275219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86286E-02 rms(broyden)= 0.86281E-02
rms(prec ) = 0.10321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5776
24.1301 11.1661 2.7551 2.4816 1.7796 1.7796 1.8053 1.8053 1.3300 1.3300
0.8927 0.8927 0.9846 0.9846 0.6479 0.6479 0.6316 0.6316 0.5495 0.5051
0.5051 0.4428 0.3658 0.3658 0.1280 0.3295 0.1684 0.1711 0.1711 0.1782
0.1909 0.2087 0.3075 0.3025 0.2770 0.2688 0.2526 0.2526 0.2448 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.92629186
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405188.82970399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39318280
PAW double counting = 61747.40697117 -60126.09682599
entropy T*S EENTRO = -0.00173552
eigenvalues EBANDS = -2634.27137472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42563780 eV
energy without entropy = -415.42390228 energy(sigma->0) = -415.42505930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10530
total energy-change (2. order) :-0.1929323E-01 (-0.2300854E-04)
number of electron 674.0000010 magnetization -0.0416331
augmentation part 200.1555569 magnetization -0.0109441
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.199322 electrons x Angstroem
Tr[quadrupol] -14306.198400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001162 eV
added-field ion interaction 6.378935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64579E-02 rms(broyden)= 0.64572E-02
rms(prec ) = 0.72691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
23.9968 11.6501 2.9180 2.4757 1.7759 1.7759 2.0065 2.0065 1.3112 1.3112
1.0512 1.0512 0.8907 0.8907 0.7561 0.6651 0.6651 0.5938 0.5938 0.5106
0.5106 0.4689 0.1280 0.3728 0.3728 0.3563 0.1683 0.1710 0.1710 0.1782
0.1908 0.2087 0.3173 0.3031 0.2976 0.2693 0.2644 0.2524 0.2524 0.2446
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.03011087
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405191.27578966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38392251
PAW double counting = 61745.90678844 -60124.58364331
entropy T*S EENTRO = -0.00169026
eigenvalues EBANDS = -2630.95218623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44493103 eV
energy without entropy = -415.44324077 energy(sigma->0) = -415.44436761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10417
total energy-change (2. order) :-0.1260933E-01 (-0.1844595E-04)
number of electron 674.0000010 magnetization -0.0388528
augmentation part 200.1541348 magnetization -0.0224421
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.195038 electrons x Angstroem
Tr[quadrupol] -14306.201676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001113 eV
added-field ion interaction 5.659914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40381E-02 rms(broyden)= 0.40377E-02
rms(prec ) = 0.44482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5772
23.9468 11.8412 3.5656 2.4618 1.7822 1.7822 2.0244 2.0244 1.2564 1.2564
1.2756 1.1650 0.8917 0.8917 0.8800 0.6538 0.6538 0.6083 0.6083 0.5170
0.5170 0.5057 0.4189 0.3716 0.3716 0.1280 0.3381 0.1683 0.1710 0.1710
0.1782 0.1910 0.2087 0.3071 0.3071 0.2851 0.2691 0.2415 0.2449 0.2527
0.2527 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.31113892
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405192.56297238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37748123
PAW double counting = 61746.08055912 -60124.75186581
entropy T*S EENTRO = -0.00173072
eigenvalues EBANDS = -2628.95770732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45754036 eV
energy without entropy = -415.45580964 energy(sigma->0) = -415.45696345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8754
total energy-change (2. order) :-0.3429652E-02 (-0.5632432E-05)
number of electron 674.0000010 magnetization -0.0525412
augmentation part 200.1542252 magnetization -0.0376942
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.190537 electrons x Angstroem
Tr[quadrupol] -14306.494569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001062 eV
added-field ion interaction 10.645732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35375E-02 rms(broyden)= 0.35373E-02
rms(prec ) = 0.44911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
23.9946 11.9217 4.1328 2.4350 1.7791 1.7791 1.9959 1.9959 1.5505 1.3093
1.3093 1.1142 0.8954 0.8954 0.9247 0.6417 0.6417 0.6417 0.6417 0.5761
0.5157 0.5157 0.5018 0.1173 0.3742 0.3742 0.3734 0.1681 0.1705 0.1705
0.1781 0.1912 0.2087 0.3315 0.3053 0.3053 0.2832 0.2691 0.2527 0.2527
0.2414 0.2447 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.29700801
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405193.47327209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37668064
PAW double counting = 61745.30289771 -60123.97255510
entropy T*S EENTRO = -0.00170752
eigenvalues EBANDS = -2633.03757825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46097001 eV
energy without entropy = -415.45926249 energy(sigma->0) = -415.46040084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7556
total energy-change (2. order) :-0.1379556E-02 (-0.2591165E-05)
number of electron 674.0000010 magnetization -0.0439607
augmentation part 200.1549279 magnetization -0.0269984
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.188082 electrons x Angstroem
Tr[quadrupol] -14306.597665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001035 eV
added-field ion interaction 12.192061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33515E-02 rms(broyden)= 0.33514E-02
rms(prec ) = 0.42256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5651
23.9917 12.0144 4.2749 1.7956 1.7956 2.3997 2.0823 2.0823 1.4709 1.3244
1.3244 1.2906 0.8958 0.8958 0.9577 0.6444 0.6444 0.6910 0.6397 0.6397
0.5186 0.5186 0.5134 0.4366 0.1180 0.3719 0.3719 0.3631 0.1681 0.1705
0.1705 0.1781 0.1912 0.2087 0.3159 0.3044 0.3044 0.2779 0.2691 0.2525
0.2525 0.2413 0.2449 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.84336424
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405193.94297703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37605157
PAW double counting = 61744.54186461 -60123.21208314
entropy T*S EENTRO = -0.00169575
eigenvalues EBANDS = -2634.11443066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46234957 eV
energy without entropy = -415.46065381 energy(sigma->0) = -415.46178432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7109
total energy-change (2. order) :-0.8682610E-03 (-0.1534131E-05)
number of electron 674.0000010 magnetization -0.0258220
augmentation part 200.1551666 magnetization -0.0118040
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.187524 electrons x Angstroem
Tr[quadrupol] -14306.604696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001029 eV
added-field ion interaction 12.155901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20350E-02 rms(broyden)= 0.20348E-02
rms(prec ) = 0.21929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
18.9209 10.5851 3.4583 2.3698 1.8611 1.8611 1.7277 1.7277 1.3346 1.3346
0.8875 0.8875 1.0593 0.8038 0.6922 0.6922 0.6158 0.6158 0.6227 0.5033
0.5033 0.1249 0.3823 0.3640 0.3640 0.1696 0.1682 0.1750 0.1794 0.2006
0.3130 0.3058 0.2994 0.2194 0.2771 0.2623 0.2575 0.2418 0.2488 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.80720962
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405194.18406867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37563788
PAW double counting = 61744.42333592 -60123.09463049
entropy T*S EENTRO = -0.00168981
eigenvalues EBANDS = -2633.83656888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46321783 eV
energy without entropy = -415.46152802 energy(sigma->0) = -415.46265456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6954
total energy-change (2. order) :-0.2894074E-03 (-0.1457714E-05)
number of electron 674.0000010 magnetization -0.0087449
augmentation part 200.1552772 magnetization 0.0002437
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.186569 electrons x Angstroem
Tr[quadrupol] -14306.595239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001018 eV
added-field ion interaction 11.537365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15613E-02 rms(broyden)= 0.15609E-02
rms(prec ) = 0.18470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
18.8195 11.4149 3.4771 2.3721 1.8021 1.8021 1.7814 1.7814 1.3428 1.3428
1.1165 0.8983 0.8983 0.8323 0.6890 0.6890 0.6206 0.6206 0.6390 0.5073
0.5073 0.4798 0.1133 0.3721 0.3721 0.3505 0.1681 0.1695 0.1749 0.1789
0.1930 0.2191 0.3123 0.3035 0.2993 0.2775 0.2626 0.2548 0.2415 0.2486
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.18868403
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405194.78809491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37673303
PAW double counting = 61744.23877246 -60122.91065092
entropy T*S EENTRO = -0.00168710
eigenvalues EBANDS = -2632.61482043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46350724 eV
energy without entropy = -415.46182013 energy(sigma->0) = -415.46294487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6340
total energy-change (2. order) :-0.7824602E-04 (-0.4304709E-06)
number of electron 674.0000010 magnetization -0.0095564
augmentation part 200.1549506 magnetization -0.0047954
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.186229 electrons x Angstroem
Tr[quadrupol] -14306.593961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001015 eV
added-field ion interaction 11.516309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64488E-03 rms(broyden)= 0.64422E-03
rms(prec ) = 0.69934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
19.0120 11.4246 3.5413 2.3721 1.7925 1.7925 1.8223 1.8223 1.5546 1.3165
1.3165 0.8887 0.8887 0.8973 0.7103 0.7103 0.6952 0.5952 0.5952 0.5933
0.5233 0.5233 0.1051 0.3934 0.3652 0.3652 0.1680 0.1694 0.1721 0.1781
0.1914 0.2191 0.3264 0.3122 0.3029 0.2962 0.2777 0.2628 0.2571 0.2414
0.2476 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.16763214
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405194.86991929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37726312
PAW double counting = 61744.51040129 -60123.18262263
entropy T*S EENTRO = -0.00169270
eigenvalues EBANDS = -2632.51220401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46358548 eV
energy without entropy = -415.46189278 energy(sigma->0) = -415.46302125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4805
total energy-change (2. order) :-0.1414744E-03 (-0.3005212E-06)
number of electron 674.0000010 magnetization -0.0117445
augmentation part 200.1550515 magnetization -0.0073845
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.185858 electrons x Angstroem
Tr[quadrupol] -14306.597256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001011 eV
added-field ion interaction 11.493402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59306E-03 rms(broyden)= 0.59243E-03
rms(prec ) = 0.62897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
19.0492 11.5224 3.5845 2.3858 1.7994 1.7994 2.1460 1.6933 1.6933 1.3361
1.3361 0.9090 0.9090 0.9320 0.7058 0.7058 0.7190 0.6055 0.6055 0.6336
0.5390 0.5390 0.1048 0.4319 0.3811 0.3708 0.1914 0.1780 0.1722 0.1680
0.1692 0.2103 0.3486 0.3133 0.3133 0.3008 0.2938 0.2769 0.2634 0.2553
0.2412 0.2475 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.14472955
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405195.00537903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37702397
PAW double counting = 61744.45822218 -60123.13116211
entropy T*S EENTRO = -0.00169158
eigenvalues EBANDS = -2632.35302654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46372696 eV
energy without entropy = -415.46203537 energy(sigma->0) = -415.46316310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) :-0.1367177E-03 (-0.1373770E-06)
number of electron 674.0000010 magnetization -0.0107126
augmentation part 200.1550348 magnetization -0.0060653
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.185528 electrons x Angstroem
Tr[quadrupol] -14306.626209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001007 eV
added-field ion interaction 12.026539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63279E-03 rms(broyden)= 0.63222E-03
rms(prec ) = 0.67699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
19.0685 11.5823 3.5864 2.4918 1.8138 1.8138 2.2587 1.7390 1.7390 1.3370
1.3370 0.9017 0.9017 1.0248 0.8133 0.7067 0.7067 0.7052 0.6624 0.5447
0.5447 0.5434 0.5434 0.1052 0.4029 0.3687 0.3687 0.1690 0.1680 0.1724
0.1780 0.1911 0.2076 0.3352 0.3124 0.3049 0.2977 0.2815 0.2751 0.2616
0.2546 0.2415 0.2475 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.67786988
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405195.06493017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37686615
PAW double counting = 61744.50173948 -60123.17508999
entropy T*S EENTRO = -0.00169167
eigenvalues EBANDS = -2632.82618396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46386368 eV
energy without entropy = -415.46217200 energy(sigma->0) = -415.46329978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3854
total energy-change (2. order) :-0.1203314E-03 (-0.1065953E-06)
number of electron 674.0000010 magnetization -0.0096598
augmentation part 200.1550232 magnetization -0.0054862
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.185439 electrons x Angstroem
Tr[quadrupol] -14306.625832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001006 eV
added-field ion interaction 12.020764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56717E-03 rms(broyden)= 0.56653E-03
rms(prec ) = 0.58272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
11.8103 5.9613 3.0201 2.5072 2.5072 1.8926 1.8926 1.6247 1.4548 1.2017
1.2017 0.9592 0.7933 0.7933 0.7489 0.6941 0.6335 0.6335 0.5259 0.4949
0.4949 0.0998 0.4056 0.3839 0.3537 0.1681 0.1720 0.1720 0.1782 0.3286
0.3177 0.2133 0.2986 0.2858 0.2784 0.2624 0.2545 0.2383 0.2433 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.67209530
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405195.10277204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37675216
PAW double counting = 61744.56205294 -60123.23557799
entropy T*S EENTRO = -0.00168868
eigenvalues EBANDS = -2632.78240230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46398401 eV
energy without entropy = -415.46229533 energy(sigma->0) = -415.46342111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5157
total energy-change (2. order) :-0.9707485E-04 (-0.1801175E-06)
number of electron 674.0000010 magnetization -0.0091585
augmentation part 200.1550872 magnetization -0.0055931
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.187202 electrons x Angstroem
Tr[quadrupol] -14306.201117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001025 eV
added-field ion interaction 3.756907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17129E-02 rms(broyden)= 0.17126E-02
rms(prec ) = 0.24548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
11.8125 6.2105 3.2141 2.5094 2.5094 1.8173 1.8173 1.6175 1.5834 1.1839
1.1839 0.9518 0.7892 0.7892 0.7952 0.7368 0.6914 0.0168 0.5705 0.5705
0.6085 0.4557 0.4557 0.3939 0.3765 0.3548 0.1673 0.1700 0.1725 0.1776
0.2068 0.3293 0.3161 0.2988 0.2882 0.2761 0.2622 0.2403 0.2442 0.2442
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40821912
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405195.13100396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37661347
PAW double counting = 61744.57577842 -60123.24930175
entropy T*S EENTRO = -0.00168644
eigenvalues EBANDS = -2624.49025655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46408108 eV
energy without entropy = -415.46239464 energy(sigma->0) = -415.46351893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3127
total energy-change (2. order) :-0.1534457E-04 (-0.3320625E-07)
number of electron 674.0000010 magnetization -0.0091398
augmentation part 200.1551035 magnetization -0.0057741
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.187999 electrons x Angstroem
Tr[quadrupol] -14305.973806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001034 eV
added-field ion interaction -0.714470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19539E-02 rms(broyden)= 0.19537E-02
rms(prec ) = 0.28402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
11.8110 6.2652 3.4912 2.4801 2.4801 1.7691 1.7691 1.6384 1.6384 1.2086
1.2086 1.0739 0.8075 0.8075 0.9368 0.0093 0.7401 0.6584 0.6108 0.6108
0.5790 0.4720 0.4720 0.3961 0.3961 0.3769 0.1673 0.1701 0.1725 0.1777
0.3468 0.2068 0.3141 0.3141 0.2988 0.2879 0.2332 0.2762 0.2623 0.2420
0.2464 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93683366
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405195.12389049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37657371
PAW double counting = 61744.57920488 -60123.25268220
entropy T*S EENTRO = -0.00168549
eigenvalues EBANDS = -2620.02600709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46409643 eV
energy without entropy = -415.46241094 energy(sigma->0) = -415.46353460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2609
total energy-change (2. order) :-0.1677530E-05 (-0.1476007E-07)
number of electron 674.0000010 magnetization -0.0091398
augmentation part 200.1551035 magnetization -0.0057741
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 0.188398 electrons x Angstroem
Tr[quadrupol] -14305.860094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001038 eV
added-field ion interaction -2.964439 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68685994
Ewald energy TEWEN = 355369.09692329
-Hartree energ DENC = -405195.12233001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37656542
PAW double counting = 61744.57988872 -60123.25337022
entropy T*S EENTRO = -0.00168526
eigenvalues EBANDS = -2617.77758330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46409810 eV
energy without entropy = -415.46241285 energy(sigma->0) = -415.46353635
--------------------------------------------------------------------------------------------------------
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 -74.0160 2 -74.0092 3 -74.0116 4 -74.0101 5 -74.0045
6 -73.9944 7 -74.0017 8 -74.0048 9 -74.0119 10 -74.0066
11 -74.0167 12 -73.9984 13 -74.0124 14 -74.0129 15 -74.0131
16 -74.0083 17 -74.5383 18 -74.5358 19 -74.5283 20 -74.5191
21 -74.5316 22 -74.5252 23 -74.5120 24 -74.5360 25 -74.5184
26 -74.5250 27 -74.5215 28 -74.5241 29 -74.5408 30 -74.5373
31 -74.5293 32 -74.5236 33 -74.5200 34 -74.4988 35 -74.5370
36 -74.5300 37 -74.5217 38 -74.5197 39 -74.5274 40 -74.5290
41 -74.5062 42 -74.5021 43 -74.5036 44 -74.5101 45 -74.4951
46 -74.5234 47 -74.5692 48 -74.5137 49 -73.9706 50 -74.0078
51 -73.9857 52 -74.0089 53 -74.1692 54 -73.9848 55 -73.9913
56 -74.0158 57 -74.0160 58 -73.9966 59 -74.0066 60 -74.0006
61 -74.0188 62 -74.0355 63 -73.9925 64 -74.0184 65 -38.1690
66 -38.6710 67 -39.0706 68 -40.6065 69 -76.4762 70 -76.7693
71 -75.9049 72 -75.9958 73 -94.6317
E-fermi : -0.3492 XC(G=0): -5.1119 alpha+bet : -5.3882
Fermi energy: -0.3491646658
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2947 1.00000
2 -21.1577 1.00000
3 -20.4004 1.00000
4 -19.0109 1.00000
5 -11.7987 1.00000
6 -9.9637 1.00000
7 -8.8842 1.00000
8 -8.5983 1.00000
9 -8.3320 1.00000
10 -8.1285 1.00000
11 -8.1248 1.00000
12 -8.1225 1.00000
13 -8.1211 1.00000
14 -8.1190 1.00000
15 -8.1120 1.00000
16 -7.4978 1.00000
17 -7.4400 1.00000
18 -7.1974 1.00000
19 -7.1937 1.00000
20 -7.1897 1.00000
21 -7.1059 1.00000
22 -7.0620 1.00000
23 -7.0495 1.00000
24 -7.0493 1.00000
25 -7.0405 1.00000
26 -7.0290 1.00000
27 -7.0273 1.00000
28 -7.0225 1.00000
29 -7.0222 1.00000
30 -6.9492 1.00000
31 -6.8271 1.00000
32 -6.5894 1.00000
33 -6.5877 1.00000
34 -6.5873 1.00000
35 -6.3557 1.00000
36 -6.2869 1.00000
37 -6.2864 1.00000
38 -6.2836 1.00000
39 -6.2831 1.00000
40 -6.2795 1.00000
41 -6.2779 1.00000
42 -6.2756 1.00000
43 -6.2740 1.00000
44 -6.2733 1.00000
45 -6.2724 1.00000
46 -6.2710 1.00000
47 -6.2673 1.00000
48 -6.2661 1.00000
49 -6.2650 1.00000
50 -6.1886 1.00000
51 -6.1756 1.00000
52 -6.1727 1.00000
53 -6.1270 1.00000
54 -6.1238 1.00000
55 -6.1192 1.00000
56 -6.1147 1.00000
57 -6.1137 1.00000
58 -6.1118 1.00000
59 -6.0562 1.00000
60 -5.9269 1.00000
61 -5.9216 1.00000
62 -5.9157 1.00000
63 -5.9150 1.00000
64 -5.9075 1.00000
65 -5.8194 1.00000
66 -5.8001 1.00000
67 -5.7969 1.00000
68 -5.7959 1.00000
69 -5.7912 1.00000
70 -5.7903 1.00000
71 -5.7831 1.00000
72 -5.4538 1.00000
73 -5.4483 1.00000
74 -5.4450 1.00000
75 -5.4420 1.00000
76 -5.4399 1.00000
77 -5.4381 1.00000
78 -5.3657 1.00000
79 -5.3473 1.00000
80 -5.3350 1.00000
81 -5.3066 1.00000
82 -5.2876 1.00000
83 -5.2867 1.00000
84 -5.2839 1.00000
85 -5.2792 1.00000
86 -5.2752 1.00000
87 -5.2465 1.00000
88 -5.2446 1.00000
89 -5.2424 1.00000
90 -5.2396 1.00000
91 -5.2343 1.00000
92 -5.2310 1.00000
93 -5.1606 1.00000
94 -4.8571 1.00000
95 -4.8397 1.00000
96 -4.8362 1.00000
97 -4.8256 1.00000
98 -4.8237 1.00000
99 -4.8186 1.00000
100 -4.7839 1.00000
101 -4.7815 1.00000
102 -4.7768 1.00000
103 -4.7759 1.00000
104 -4.7723 1.00000
105 -4.7707 1.00000
106 -4.7678 1.00000
107 -4.7669 1.00000
108 -4.7661 1.00000
109 -4.7641 1.00000
110 -4.7615 1.00000
111 -4.7389 1.00000
112 -4.6581 1.00000
113 -4.6389 1.00000
114 -4.6384 1.00000
115 -4.6356 1.00000
116 -4.6331 1.00000
117 -4.6292 1.00000
118 -4.4329 1.00000
119 -4.4100 1.00000
120 -4.3533 1.00000
121 -4.3487 1.00000
122 -4.3432 1.00000
123 -4.3390 1.00000
124 -4.3364 1.00000
125 -4.3358 1.00000
126 -4.3271 1.00000
127 -4.2611 1.00000
128 -4.2562 1.00000
129 -4.2529 1.00000
130 -4.2273 1.00000
131 -4.2089 1.00000
132 -4.2012 1.00000
133 -4.1881 1.00000
134 -4.1861 1.00000
135 -4.1833 1.00000
136 -4.1789 1.00000
137 -4.1678 1.00000
138 -4.0900 1.00000
139 -4.0392 1.00000
140 -4.0368 1.00000
141 -4.0344 1.00000
142 -4.0303 1.00000
143 -4.0267 1.00000
144 -4.0258 1.00000
145 -4.0218 1.00000
146 -4.0192 1.00000
147 -3.9721 1.00000
148 -3.9126 1.00000
149 -3.9115 1.00000
150 -3.8077 1.00000
151 -3.8044 1.00000
152 -3.8033 1.00000
153 -3.8021 1.00000
154 -3.7941 1.00000
155 -3.7804 1.00000
156 -3.7268 1.00000
157 -3.7173 1.00000
158 -3.7159 1.00000
159 -3.6796 1.00000
160 -3.5592 1.00000
161 -3.5536 1.00000
162 -3.5523 1.00000
163 -3.5473 1.00000
164 -3.5446 1.00000
165 -3.5415 1.00000
166 -3.4594 1.00000
167 -3.4500 1.00000
168 -3.4477 1.00000
169 -3.4358 1.00000
170 -3.4353 1.00000
171 -3.4314 1.00000
172 -3.4250 1.00000
173 -3.4048 1.00000
174 -3.3758 1.00000
175 -3.3729 1.00000
176 -3.3706 1.00000
177 -3.3656 1.00000
178 -3.3622 1.00000
179 -3.3592 1.00000
180 -3.3582 1.00000
181 -3.3560 1.00000
182 -3.3549 1.00000
183 -3.3536 1.00000
184 -3.3514 1.00000
185 -3.3474 1.00000
186 -3.3450 1.00000
187 -3.3437 1.00000
188 -3.3426 1.00000
189 -3.3365 1.00000
190 -3.3349 1.00000
191 -3.3334 1.00000
192 -3.3298 1.00000
193 -3.3124 1.00000
194 -3.2261 1.00000
195 -3.2206 1.00000
196 -3.2146 1.00000
197 -3.2117 1.00000
198 -3.2057 1.00000
199 -3.1958 1.00000
200 -3.1697 1.00000
201 -3.1587 1.00000
202 -3.1496 1.00000
203 -3.1448 1.00000
204 -3.1426 1.00000
205 -3.1215 1.00000
206 -3.0889 1.00000
207 -3.0710 1.00000
208 -3.0623 1.00000
209 -3.0542 1.00000
210 -3.0452 1.00000
211 -3.0352 1.00000
212 -3.0286 1.00000
213 -3.0213 1.00000
214 -3.0036 1.00000
215 -2.8335 1.00000
216 -2.7528 1.00000
217 -2.6549 1.00000
218 -2.6527 1.00000
219 -2.6498 1.00000
220 -2.6465 1.00000
221 -2.6417 1.00000
222 -2.6410 1.00000
223 -2.5822 1.00000
224 -2.5808 1.00000
225 -2.5772 1.00000
226 -2.5722 1.00000
227 -2.5699 1.00000
228 -2.5650 1.00000
229 -2.5244 1.00000
230 -2.5220 1.00000
231 -2.5149 1.00000
232 -2.4711 1.00000
233 -2.4576 1.00000
234 -2.4553 1.00000
235 -2.3810 1.00000
236 -2.3775 1.00000
237 -2.3738 1.00000
238 -2.3699 1.00000
239 -2.3656 1.00000
240 -2.3603 1.00000
241 -2.3299 1.00000
242 -2.2901 1.00000
243 -2.2820 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
------------------------ 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) -37.81163
E6 (eV) : -19.9985
E8 (eV) : -17.8132
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 390963.45729390352.84816************ -284.85610 -268.65620 54.98058
Hartree401117.18313400655.49555************ -218.20569 -186.12303 61.58317
E(xc) -2990.55387 -2991.00574 -3008.89724 -0.28326 -0.37771 -0.02339
Local ************************810362.74486 495.58926 452.59101 -116.79319
n-local 309.54452 304.20459 250.50963 -0.44147 0.63323 1.94929
augment 3336.68662 3338.70927 3447.92730 0.73611 -0.84144 -0.66555
Kinetic 9863.66234 9872.62977 10139.64610 10.58197 3.32197 -1.66964
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76022 -39.70370 -26.63254 0.02074 0.02263 0.02981
-------------------------------------------------------------------------------------
Total -66.68699 -63.16027 -6.37971 3.14156 0.57045 -0.60894
in kB -34.54767 -32.72062 -3.30505 1.62751 0.29553 -0.31546
external pressure = -23.52 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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.307E+00 -.112E+00 0.288E+04 0.297E+00 0.118E+00 -.288E+04 0.384E-02 -.264E-02 -.109E+01 0.142E-02 -.947E-03 0.445E-01
-.143E+00 -.443E-01 0.288E+04 0.132E+00 0.576E-01 -.288E+04 0.163E-01 -.893E-02 -.104E+01 0.412E-03 0.482E-03 0.441E-01
0.151E+00 -.434E+00 0.288E+04 -.134E+00 0.419E+00 -.288E+04 -.129E-01 0.216E-01 -.106E+01 0.143E-02 0.506E-03 0.429E-01
0.783E+00 -.597E-01 0.288E+04 -.774E+00 0.884E-01 -.288E+04 -.116E-01 -.280E-01 -.106E+01 0.475E-03 0.142E-02 0.434E-01
-.201E+00 0.162E-01 0.288E+04 0.187E+00 -.435E-01 -.288E+04 0.161E-01 0.276E-01 -.107E+01 0.701E-03 0.243E-03 0.443E-01
-.105E+00 0.908E+00 0.288E+04 0.103E+00 -.870E+00 -.288E+04 0.835E-02 -.375E-01 -.110E+01 0.104E-02 0.139E-02 0.437E-01
0.940E-01 0.187E+00 0.288E+04 -.598E-01 -.203E+00 -.288E+04 -.360E-01 0.241E-01 -.109E+01 0.237E-02 -.263E-03 0.430E-01
0.143E+00 -.449E-01 0.288E+04 -.170E+00 0.543E-01 -.288E+04 0.246E-01 0.506E-02 -.108E+01 -.261E-03 0.154E-02 0.439E-01
-.131E+00 -.111E-01 0.288E+04 0.150E+00 0.392E-01 -.288E+04 -.129E-01 -.255E-01 -.105E+01 -.474E-03 0.258E-04 0.441E-01
-.598E-01 -.497E+00 0.288E+04 0.469E-01 0.490E+00 -.288E+04 0.110E-01 0.144E-01 -.107E+01 -.117E-02 -.173E-02 0.446E-01
-.501E+00 -.127E+00 0.288E+04 0.496E+00 0.130E+00 -.288E+04 0.617E-03 0.351E-02 -.104E+01 -.411E-03 -.854E-03 0.447E-01
0.216E+00 -.617E+00 0.288E+04 -.212E+00 0.632E+00 -.288E+04 0.305E-02 -.140E-01 -.102E+01 -.168E-02 -.364E-03 0.428E-01
-.957E-02 0.564E+00 0.288E+04 0.355E-01 -.564E+00 -.288E+04 -.272E-01 0.504E-02 -.111E+01 0.556E-03 -.209E-03 0.431E-01
0.127E+00 0.202E+00 0.288E+04 -.110E+00 -.191E+00 -.288E+04 -.118E-01 -.328E-02 -.107E+01 -.677E-03 -.772E-03 0.420E-01
-.595E-01 0.338E+00 0.288E+04 0.674E-01 -.322E+00 -.288E+04 -.755E-02 -.135E-01 -.104E+01 -.133E-02 -.127E-03 0.434E-01
0.658E-01 0.650E-01 0.288E+04 -.883E-01 -.627E-01 -.288E+04 0.266E-01 -.253E-02 -.106E+01 -.241E-02 -.357E-03 0.434E-01
0.539E+00 -.149E+01 0.107E+04 -.532E+00 0.150E+01 -.107E+04 -.849E-02 -.165E-01 -.395E+00 -.219E-03 -.418E-03 0.156E+00
-.143E+01 0.535E+00 0.107E+04 0.144E+01 -.522E+00 -.107E+04 -.102E-01 -.249E-01 -.406E+00 0.297E-02 0.127E-02 0.153E+00
-.207E+01 -.166E+01 0.107E+04 0.204E+01 0.170E+01 -.107E+04 0.234E-01 -.382E-01 -.396E+00 0.312E-02 0.154E-02 0.155E+00
0.361E+01 0.997E+00 0.107E+04 -.358E+01 -.984E+00 -.107E+04 -.315E-01 -.237E-01 -.376E+00 -.221E-02 0.355E-03 0.153E+00
-.460E+00 0.769E+00 0.107E+04 0.441E+00 -.755E+00 -.107E+04 0.231E-01 -.133E-01 -.368E+00 -.222E-03 -.185E-02 0.156E+00
0.193E+01 0.336E+01 0.107E+04 -.192E+01 -.336E+01 -.107E+04 -.507E-02 -.154E-01 -.366E+00 -.236E-02 -.977E-03 0.153E+00
0.755E+00 -.137E+01 0.107E+04 -.750E+00 0.141E+01 -.107E+04 -.395E-02 -.175E-01 -.381E+00 0.107E-02 0.111E-02 0.155E+00
0.105E+01 0.191E+01 0.107E+04 -.984E+00 -.191E+01 -.107E+04 -.623E-01 -.187E-01 -.412E+00 0.101E-02 0.806E-03 0.153E+00
-.280E+01 0.577E+00 0.107E+04 0.276E+01 -.524E+00 -.107E+04 0.393E-01 -.595E-01 -.416E+00 0.265E-02 0.694E-03 0.152E+00
-.576E+00 -.487E+01 0.107E+04 0.587E+00 0.488E+01 -.107E+04 -.191E-01 -.155E-01 -.341E+00 0.254E-05 0.254E-02 0.154E+00
0.741E+00 0.145E+01 0.107E+04 -.746E+00 -.146E+01 -.107E+04 0.890E-02 -.550E-02 -.379E+00 -.343E-02 0.615E-04 0.152E+00
0.206E+01 -.487E+01 0.107E+04 -.205E+01 0.486E+01 -.107E+04 -.564E-03 0.955E-02 -.343E+00 -.292E-02 0.594E-03 0.155E+00
-.236E+01 0.296E+01 0.107E+04 0.237E+01 -.295E+01 -.107E+04 -.348E-02 -.154E-01 -.402E+00 0.208E-02 -.131E-02 0.152E+00
-.375E+00 0.439E+00 0.107E+04 0.370E+00 -.449E+00 -.107E+04 0.522E-02 0.628E-02 -.415E+00 -.678E-03 -.193E-02 0.156E+00
-.608E+00 0.424E+01 0.107E+04 0.547E+00 -.422E+01 -.107E+04 0.614E-01 -.205E-01 -.403E+00 -.740E-03 -.317E-02 0.153E+00
0.129E+00 -.169E+01 0.106E+04 -.112E+00 0.158E+01 -.106E+04 -.135E-01 0.765E-01 -.444E+00 -.174E-03 0.711E-03 0.155E+00
0.775E+01 0.186E+02 -.752E+03 -.769E+01 -.185E+02 0.752E+03 -.268E-01 -.943E-01 0.333E+00 -.331E-02 -.302E-02 0.160E+00
0.156E+02 -.456E+01 -.749E+03 -.156E+02 0.454E+01 0.748E+03 -.568E-01 0.101E-01 0.321E+00 -.332E-02 0.283E-02 0.161E+00
0.109E+02 0.111E+02 -.767E+03 -.109E+02 -.111E+02 0.767E+03 -.508E-01 -.711E-01 0.419E+00 -.459E-03 -.503E-03 0.159E+00
0.321E+01 -.275E+01 -.763E+03 -.324E+01 0.269E+01 0.763E+03 -.140E-02 0.450E-01 0.484E+00 0.894E-03 0.323E-02 0.159E+00
0.244E+01 0.129E+02 -.768E+03 -.240E+01 -.129E+02 0.768E+03 -.347E-01 -.221E-01 0.488E+00 -.865E-03 -.525E-02 0.161E+00
-.400E+01 -.658E+01 -.773E+03 0.397E+01 0.657E+01 0.773E+03 0.244E-01 0.648E-02 0.492E+00 0.177E-02 0.111E-02 0.160E+00
0.251E+01 0.543E+01 -.773E+03 -.252E+01 -.546E+01 0.772E+03 0.974E-02 0.222E-01 0.488E+00 0.254E-03 -.239E-02 0.161E+00
0.693E+01 -.765E+01 -.767E+03 -.690E+01 0.768E+01 0.766E+03 -.308E-01 -.110E-01 0.470E+00 -.137E-02 0.372E-03 0.161E+00
-.154E+02 -.627E+01 -.752E+03 0.154E+02 0.623E+01 0.751E+03 0.533E-01 0.292E-01 0.500E+00 0.424E-02 0.396E-02 0.158E+00
-.877E+01 0.148E+02 -.744E+03 0.880E+01 -.148E+02 0.743E+03 -.305E-02 -.484E-01 0.622E+00 0.102E-02 -.336E-02 0.159E+00
-.352E+01 -.684E+01 -.740E+03 0.347E+01 0.687E+01 0.739E+03 0.645E-01 -.443E-01 0.240E+00 -.185E-02 0.373E-02 0.160E+00
-.924E+01 0.633E+01 -.767E+03 0.919E+01 -.633E+01 0.767E+03 0.259E-01 0.122E-01 0.504E+00 0.276E-02 -.970E-03 0.158E+00
-.671E+01 -.167E+02 -.759E+03 0.671E+01 0.166E+02 0.759E+03 0.130E-01 0.674E-01 0.440E+00 0.159E-02 0.365E-02 0.161E+00
-.177E+01 -.203E+01 -.772E+03 0.173E+01 0.204E+01 0.771E+03 0.363E-01 -.198E-01 0.523E+00 0.480E-03 -.140E-02 0.161E+00
0.383E+01 -.213E+02 -.768E+03 -.381E+01 0.211E+02 0.768E+03 -.686E-02 0.233E+00 0.216E+00 -.198E-02 0.217E-02 0.162E+00
-.333E+01 0.574E+01 -.768E+03 0.334E+01 -.569E+01 0.767E+03 -.606E-02 -.562E-01 0.527E+00 0.141E-03 -.401E-02 0.161E+00
0.117E+02 0.631E+02 -.245E+04 -.113E+02 -.636E+02 0.245E+04 -.360E+00 0.439E+00 0.768E+00 -.341E-02 -.622E-03 0.550E-01
0.263E+02 0.612E+02 -.260E+04 -.263E+02 -.613E+02 0.259E+04 -.156E-01 0.108E+00 0.104E+01 -.126E-02 -.399E-02 0.532E-01
0.738E+02 0.648E+02 -.252E+04 -.744E+02 -.659E+02 0.251E+04 0.481E+00 0.104E+01 0.208E+01 -.853E-03 0.119E-02 0.549E-01
-.782E+01 0.729E+02 -.258E+04 0.782E+01 -.729E+02 0.258E+04 -.466E-02 -.336E-01 0.812E+00 -.598E-03 -.561E-02 0.522E-01
0.178E+02 -.908E+02 -.244E+04 -.173E+02 0.918E+02 0.244E+04 -.577E+00 -.111E+01 0.233E+01 -.354E-02 0.298E-02 0.528E-01
0.143E+02 -.285E+02 -.261E+04 -.144E+02 0.287E+02 0.260E+04 0.103E+00 -.185E+00 0.996E+00 -.422E-03 -.150E-02 0.521E-01
0.580E+02 -.285E+02 -.257E+04 -.586E+02 0.287E+02 0.257E+04 0.524E+00 -.203E+00 0.136E+01 0.691E-03 0.274E-02 0.534E-01
0.835E+01 0.362E+01 -.263E+04 -.839E+01 -.357E+01 0.263E+04 0.339E-01 -.128E-01 0.102E+01 -.154E-03 -.843E-03 0.514E-01
0.111E+02 0.174E+02 -.263E+04 -.111E+02 -.175E+02 0.263E+04 0.203E-01 0.773E-01 0.104E+01 0.852E-03 -.250E-02 0.525E-01
-.449E+01 0.148E+02 -.261E+04 0.437E+01 -.148E+02 0.261E+04 0.939E-01 0.130E-01 0.108E+01 0.250E-02 0.989E-03 0.525E-01
-.296E+02 0.209E+02 -.261E+04 0.296E+02 -.209E+02 0.261E+04 -.280E-01 0.133E-01 0.103E+01 0.102E-02 -.441E-02 0.526E-01
-.819E+02 0.250E+02 -.252E+04 0.819E+02 -.251E+02 0.252E+04 0.136E-01 0.156E+00 0.721E+00 0.189E-02 -.453E-03 0.521E-01
-.170E+02 -.320E+02 -.262E+04 0.170E+02 0.319E+02 0.262E+04 0.886E-02 0.643E-01 0.103E+01 0.154E-02 0.153E-02 0.519E-01
-.448E+02 -.830E+02 -.248E+04 0.451E+02 0.825E+02 0.248E+04 -.304E+00 0.276E+00 -.320E+00 -.378E-04 0.489E-02 0.534E-01
-.569E+01 -.597E+02 -.260E+04 0.586E+01 0.599E+02 0.260E+04 -.156E+00 -.171E+00 0.103E+01 -.948E-03 0.950E-03 0.525E-01
-.420E+02 -.309E+02 -.260E+04 0.420E+02 0.309E+02 0.260E+04 -.121E-01 -.137E-01 0.106E+01 0.295E-02 0.450E-02 0.515E-01
-.104E+01 0.315E+02 -.243E+03 0.178E+01 -.320E+02 0.243E+03 0.961E+00 0.161E+00 0.337E+01 -.931E-05 -.536E-04 -.355E-02
-.207E+02 -.147E+02 -.249E+03 0.209E+02 0.144E+02 0.248E+03 -.467E+00 -.594E-01 0.329E+01 -.139E-03 0.245E-03 -.309E-02
-.197E+02 0.373E+02 -.304E+03 0.226E+02 -.400E+02 0.306E+03 -.447E+01 0.340E+01 -.220E+01 -.762E-03 0.560E-03 -.406E-02
0.428E+00 -.937E+02 -.338E+03 0.149E+01 0.102E+03 0.342E+03 -.209E+01 -.779E+01 -.326E+01 -.291E-03 -.755E-03 -.437E-02
-.135E+03 -.247E+03 -.166E+04 0.145E+03 0.281E+03 0.166E+04 -.823E+01 -.309E+02 0.212E+01 -.105E-02 -.226E-03 -.238E-01
0.177E+03 -.163E+02 -.183E+04 -.210E+03 -.384E+01 0.182E+04 0.353E+02 0.192E+02 0.168E+02 0.232E-03 0.144E-02 -.237E-01
-.197E+03 0.209E+03 -.170E+04 0.220E+03 -.223E+03 0.171E+04 -.264E+02 0.142E+02 -.189E+02 -.750E-03 0.393E-03 -.246E-01
0.270E+03 0.611E+02 -.172E+04 -.317E+03 -.614E+02 0.172E+04 0.461E+02 -.156E+01 -.308E+01 -.189E-03 0.914E-03 -.266E-01
-.104E+03 0.499E+02 -.183E+04 0.105E+03 -.448E+02 0.185E+04 0.127E+01 -.544E+01 -.168E+02 -.598E-03 0.332E-03 -.256E-01
-----------------------------------------------------------------------------------------------
-.418E+02 0.847E+01 0.114E+02 -.199E-12 -.142E-12 -.207E-10 0.418E+02 -.848E+01 -.178E+02 -.339E-02 0.288E-02 0.643E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98847 6.35856 0.04489 -0.004371 0.002679 -0.060001
9.60291 8.75921 0.04391 0.006014 0.004907 -0.069914
8.21761 6.35831 0.04649 0.005721 0.006936 -0.041078
6.83168 8.75950 0.04589 -0.002548 0.002160 -0.039773
12.37407 3.95754 0.04567 0.002521 0.000550 -0.047665
10.98867 1.55785 0.04435 0.008030 0.001747 -0.053245
9.60365 3.95785 0.04451 0.000643 0.007643 -0.056797
2.67285 1.55740 0.04358 -0.002728 0.016006 -0.082008
15.14632 8.75940 0.04681 0.005347 0.002660 -0.027406
13.75991 6.35859 0.04583 -0.003238 0.005772 -0.053611
12.37397 8.75887 0.04591 -0.004631 0.006565 -0.052205
5.44533 6.35828 0.04519 0.004697 0.000667 -0.050309
8.21749 1.55745 0.04465 -0.000705 0.004454 -0.057537
6.83163 3.95769 0.04692 0.004464 0.006345 -0.029772
5.44537 1.55741 0.04615 -0.001004 0.001869 -0.045495
4.05916 3.95755 0.04604 0.001593 -0.000660 -0.046557
12.37436 7.15755 2.33332 -0.001940 -0.007029 -0.015429
10.98865 4.75724 2.33373 0.000059 -0.010533 -0.013747
9.60241 7.15938 2.33403 -0.006885 0.000851 -0.000613
13.76333 4.75783 2.33506 -0.008973 -0.010014 -0.038345
10.98781 9.55771 2.33419 0.003235 -0.000677 -0.003454
4.06021 2.35797 2.33477 0.000314 -0.011462 -0.019254
8.21799 9.55818 2.33138 0.001608 0.019232 -0.053963
12.37730 2.35760 2.33440 0.004702 -0.013844 0.001200
8.21411 4.75945 2.33650 -0.005169 -0.005335 0.012485
6.82887 7.15548 2.33692 -0.008342 -0.004607 0.018431
5.44406 4.75841 2.33988 -0.000200 -0.012145 -0.020681
15.14775 7.15383 2.33713 0.011096 -0.004854 0.004468
9.60290 2.35710 2.33294 0.007723 -0.008459 -0.020017
13.75998 9.55714 2.33401 -0.000066 -0.006136 -0.002108
6.82814 2.35802 2.33542 -0.001066 -0.000481 0.002408
16.53247 9.55312 2.33740 0.002971 -0.037489 0.040021
5.44687 3.15348 4.59431 0.035826 -0.016332 0.032976
4.05897 5.54958 4.58886 -0.028710 -0.003998 -0.016277
2.67547 3.15231 4.58708 -0.048286 -0.029111 0.005003
12.37197 5.54794 4.58003 -0.023650 -0.006618 0.047511
6.83423 0.75306 4.58313 0.007173 0.007738 0.083476
10.98699 7.94986 4.58313 -0.001837 -0.004703 0.061951
4.05779 0.74984 4.58137 0.002430 -0.003026 0.058708
13.75936 7.95361 4.58118 0.002262 0.020251 0.070050
9.60133 5.54579 4.58572 0.000203 -0.011713 0.092601
8.21910 3.15203 4.58378 0.032827 -0.009908 0.103810
6.82836 5.55265 4.59712 0.010730 -0.008372 0.055361
10.98604 3.15000 4.58577 -0.024404 0.015332 0.110666
8.21572 7.95271 4.58190 0.013595 0.001466 0.074544
1.28387 0.75146 4.57981 -0.001900 -0.008088 0.064047
5.44555 7.94084 4.60120 0.009772 -0.056975 0.177960
9.60251 0.75364 4.58225 -0.001615 -0.011873 0.086202
6.84905 3.92650 6.89363 -0.034693 -0.029027 -0.031813
5.44404 1.53150 6.87965 0.022682 0.035648 0.024832
4.04297 3.92021 6.87361 -0.058403 -0.114287 -0.271386
8.21665 1.54217 6.90127 -0.007172 -0.008987 -0.025623
5.43714 6.34263 6.89987 -0.033856 -0.133186 -0.080274
15.13695 8.75573 6.87974 -0.003208 -0.004242 0.042036
13.73528 6.35124 6.86440 -0.032434 0.002342 -0.097081
12.36874 8.74506 6.88242 0.001091 0.031306 -0.003565
2.66894 1.53513 6.88027 -0.000688 -0.001680 0.016176
12.36512 3.94029 6.88174 -0.026266 0.001878 0.020836
10.98820 1.54141 6.88450 -0.033554 0.017489 -0.004103
9.60072 3.93642 6.91704 0.020043 0.004377 0.008885
9.60171 8.73998 6.88358 -0.010912 0.002742 -0.020747
8.23148 6.34692 6.88839 -0.064112 -0.194776 0.376517
6.83769 8.75076 6.88217 0.005228 -0.006693 0.009333
10.98530 6.34229 6.88540 -0.006545 -0.019833 -0.015194
8.49133 3.29106 9.37982 1.658015 -0.373025 3.568255
8.16487 5.47453 8.86124 -0.269119 -0.295166 1.890212
5.59564 4.86962 9.45698 -1.485846 0.626452 -0.129171
5.04129 6.29440 9.43081 -0.164429 0.968053 0.571512
8.03650 5.50189 10.00979 1.143340 2.687239 -3.096708
4.79872 5.43712 9.06805 1.421516 -0.925382 0.022563
8.84584 3.30983 10.53467 -3.460014 0.086587 -3.798534
6.19768 4.49814 10.97265 -1.007052 -1.850914 -0.192514
7.65356 4.50720 11.09153 2.423097 -0.338305 1.028941
-----------------------------------------------------------------------------------
total drift: -0.000181 0.000010 0.013019
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.2757237548 eV
energy without entropy= -453.2740384983 energy(sigma->0) = -453.27516200
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.215 7.203 7.793
2 0.376 0.215 7.203 7.793
3 0.375 0.215 7.203 7.793
4 0.375 0.215 7.203 7.793
5 0.375 0.215 7.204 7.794
6 0.376 0.214 7.205 7.794
7 0.376 0.214 7.204 7.794
8 0.375 0.215 7.204 7.793
9 0.375 0.215 7.203 7.793
10 0.375 0.215 7.203 7.793
11 0.376 0.215 7.202 7.793
12 0.376 0.214 7.203 7.793
13 0.376 0.214 7.203 7.793
14 0.375 0.215 7.203 7.793
15 0.376 0.215 7.203 7.793
16 0.375 0.215 7.203 7.793
17 0.366 0.275 7.197 7.839
18 0.366 0.275 7.197 7.838
19 0.366 0.275 7.198 7.839
20 0.366 0.275 7.200 7.840
21 0.366 0.275 7.198 7.839
22 0.366 0.275 7.199 7.839
23 0.366 0.275 7.200 7.841
24 0.366 0.275 7.197 7.837
25 0.366 0.274 7.199 7.839
26 0.366 0.274 7.198 7.839
27 0.366 0.275 7.199 7.839
28 0.366 0.275 7.199 7.839
29 0.366 0.275 7.196 7.837
30 0.366 0.275 7.197 7.839
31 0.366 0.274 7.198 7.838
32 0.366 0.274 7.198 7.838
33 0.365 0.274 7.197 7.837
34 0.366 0.274 7.201 7.841
35 0.366 0.275 7.195 7.836
36 0.366 0.275 7.197 7.838
37 0.366 0.273 7.197 7.836
38 0.365 0.273 7.198 7.836
39 0.366 0.273 7.197 7.836
40 0.366 0.274 7.197 7.837
41 0.365 0.272 7.199 7.837
42 0.365 0.272 7.199 7.836
43 0.366 0.273 7.199 7.837
44 0.365 0.273 7.199 7.837
45 0.366 0.273 7.203 7.841
46 0.366 0.274 7.197 7.837
47 0.367 0.276 7.189 7.831
48 0.366 0.273 7.198 7.837
49 0.373 0.214 7.219 7.806
50 0.376 0.215 7.202 7.792
51 0.365 0.209 7.220 7.794
52 0.375 0.216 7.201 7.792
53 0.357 0.224 7.194 7.775
54 0.375 0.214 7.206 7.795
55 0.374 0.212 7.213 7.798
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.204 7.792
59 0.376 0.215 7.201 7.791
60 0.373 0.216 7.205 7.794
61 0.376 0.215 7.200 7.792
62 0.383 0.226 7.207 7.816
63 0.374 0.213 7.204 7.792
64 0.375 0.215 7.201 7.792
65 0.918 0.343 0.173 1.434
66 0.932 0.476 0.209 1.616
67 1.071 0.629 0.307 2.007
68 1.194 0.664 0.370 2.228
69 0.149 0.641 0.000 0.790
70 0.149 0.634 0.000 0.783
71 0.156 0.606 0.000 0.762
72 0.153 0.630 0.000 0.783
73 0.521 0.673 0.106 1.300
--------------------------------------------------
tot 28.94 20.95 462.03 511.91
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 -0.000 0.000 -0.000 -0.000
66 -0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 0.000 -0.000 -0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.01 -0.01
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5416.292
User time (sec): 4314.440
System time (sec): 1101.851
Elapsed time (sec): 5418.035
Maximum memory used (kb): 205344.
Average memory used (kb): N/A
Minor page faults: 532675
Major page faults: 10
Voluntary context switches: 2873