./iterations/neb0_image04_iter9_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 2024.09.17 17:13:04
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 11 2.77 7 2.77 2 2.77 5 2.77 17 2.78 19 2.78
18 2.78
2 0.410 0.912 0.002- 11 2.77 4 2.77 15 2.77 8 2.77 1 2.77 3 2.77 23 2.78 21 2.78
19 2.78
3 0.410 0.662 0.002- 1 2.77 7 2.77 14 2.77 2 2.77 12 2.77 4 2.77 19 2.78 25 2.78
26 2.78
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 2.78 32 2.78
26 2.79
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 2.78 24 2.78
20 2.78
6 0.910 0.162 0.002- 5 2.77 7 2.77 13 2.77 8 2.77 9 2.77 4 2.77 29 2.78 24 2.78
32 2.79
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 2.78 29 2.78
25 2.79
8 0.160 0.162 0.002- 4 2.77 6 2.77 2 2.77 5 2.77 16 2.77 15 2.77 24 2.78 23 2.78
22 2.78
9 0.910 0.912 0.002- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.78 32 2.78
28 2.79
10 0.910 0.662 0.002- 1 2.77 11 2.77 5 2.77 12 2.77 16 2.77 9 2.77 17 2.78 20 2.78
28 2.78
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 2.78 21 2.78
17 2.78
12 0.160 0.662 0.002- 14 2.77 3 2.77 16 2.77 10 2.77 9 2.77 4 2.77 26 2.78 28 2.78
27 2.79
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 2.78 30 2.78
31 2.79
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 2.78 25 2.78
27 2.79
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 2.78 22 2.78
21 2.78
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 2.78 22 2.78
27 2.79
17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77
28 2.77 10 2.78 1 2.78 11 2.78
18 0.743 0.495 0.080- 36 2.76 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 2.78 7 2.78 1 2.78
19 0.493 0.745 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 2.78 1 2.78 2 2.78
20 0.993 0.495 0.080- 36 2.76 35 2.77 28 2.77 27 2.77 34 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.78 10 2.78 5 2.78
21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 17 2.77 31 2.77 22 2.77
30 2.77 11 2.78 2 2.78 15 2.78
22 0.243 0.245 0.080- 35 2.76 39 2.77 31 2.77 24 2.77 20 2.77 27 2.77 21 2.77 33 2.77
23 2.77 16 2.78 15 2.78 8 2.78
23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.78 2 2.78 8 2.78
24 0.993 0.245 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77
32 2.78 5 2.78 8 2.78 6 2.78
25 0.493 0.495 0.080- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 31 2.77 18 2.77 29 2.77
43 2.77 14 2.78 3 2.78 7 2.79
26 0.243 0.745 0.080- 45 2.76 47 2.77 25 2.77 28 2.77 27 2.77 32 2.77 19 2.77 23 2.77
43 2.78 12 2.78 3 2.78 4 2.79
27 0.243 0.495 0.080- 34 2.77 28 2.77 20 2.77 26 2.77 43 2.77 25 2.77 22 2.77 31 2.77
33 2.77 16 2.79 12 2.79 14 2.79
28 0.993 0.745 0.080- 40 2.76 47 2.77 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77 30 2.77
34 2.77 12 2.78 10 2.78 9 2.79
29 0.743 0.245 0.080- 44 2.76 42 2.76 48 2.76 18 2.77 30 2.77 24 2.77 31 2.77 25 2.77
32 2.77 13 2.78 6 2.78 7 2.78
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 2.77 9 2.78 11 2.78 13 2.78
31 0.493 0.245 0.080- 42 2.76 37 2.76 22 2.77 33 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.77 15 2.78 14 2.78 13 2.79
32 0.993 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77 24 2.78
47 2.78 9 2.78 4 2.78 6 2.79
33 0.327 0.328 0.158- 43 2.77 34 2.77 31 2.77 42 2.77 35 2.77 22 2.77 37 2.77 27 2.77
39 2.78 51 2.79 49 2.80 50 2.80
34 0.077 0.578 0.158- 47 2.76 43 2.77 27 2.77 33 2.77 35 2.77 20 2.77 28 2.77 40 2.78
36 2.78 55 2.79 53 2.80 51 2.81
35 0.077 0.328 0.158- 22 2.76 24 2.77 20 2.77 34 2.77 36 2.77 33 2.77 39 2.77 46 2.78
44 2.78 51 2.78 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.76 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 34 2.78
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 40 2.77 42 2.77 33 2.77 39 2.78
38 2.78 50 2.80 52 2.81 56 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 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- 23 2.76 21 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.828 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78
36 2.78 55 2.79 54 2.80 56 2.81
41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.77 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 41 2.77 25 2.77 44 2.77 48 2.77 37 2.77 33 2.77
43 2.77 49 2.80 60 2.82 52 2.82
43 0.326 0.578 0.158- 47 2.76 34 2.77 33 2.77 27 2.77 45 2.77 41 2.77 42 2.77 25 2.77
26 2.78 62 2.80 53 2.81 49 2.81
44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 46 2.77 18 2.77 42 2.77 41 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 2.77 47 2.77 39 2.77 43 2.77 38 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.076 0.078 0.158- 32 2.76 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 0.077 0.827 0.158- 43 2.76 34 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 32 2.78
48 2.78 54 2.80 63 2.80 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 2.76 50 2.78 62 2.79 42 2.80 33 2.80 53 2.80 51 2.80
43 2.81
50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 51 2.77 57 2.78 49 2.78 39 2.80 37 2.80
33 2.80
51 0.160 0.409 0.237- 57 2.76 58 2.77 50 2.77 35 2.78 33 2.79 53 2.80 55 2.80 49 2.80
34 2.81
52 0.661 0.160 0.237- 54 2.75 49 2.75 56 2.77 59 2.77 60 2.77 50 2.77 37 2.81 48 2.81
42 2.82
53 0.160 0.661 0.238- 68 2.54 54 2.78 63 2.78 55 2.79 62 2.80 51 2.80 49 2.80 47 2.80
34 2.80 43 2.81
54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.78 55 2.78 63 2.79 47 2.80 40 2.80
48 2.80
55 0.908 0.661 0.236- 64 2.75 56 2.76 58 2.77 54 2.78 36 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 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.161 0.160 0.237- 63 2.75 51 2.76 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 59 2.77 51 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.160 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- 65 2.71 49 2.76 58 2.76 59 2.77 52 2.77 64 2.77 62 2.77 44 2.82
42 2.82 41 2.83
61 0.411 0.910 0.237- 62 2.76 50 2.76 63 2.76 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 2.24 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.80 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 2.78 54 2.79 47 2.80 45 2.80
46 2.81
64 0.660 0.660 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81
38 2.81
65 0.593 0.341 0.319- 71 1.39 66 2.25 60 2.71
66 0.450 0.571 0.308- 69 1.07 62 2.24 65 2.25
67 0.251 0.511 0.325- 70 1.03 68 1.49 72 1.55
68 0.131 0.656 0.324- 70 0.94 67 1.49 53 2.54
69 0.443 0.559 0.344- 66 1.07
70 0.150 0.569 0.313- 68 0.94 67 1.03
71 0.622 0.358 0.365- 65 1.39
72 0.328 0.478 0.372- 67 1.55
73 0.463 0.461 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)
0.659824830 0.662083360 0.001838200
0.409826440 0.912100420 0.001822530
0.409870730 0.662065710 0.001864220
0.159848210 0.912116610 0.001852450
0.909823750 0.412048990 0.001849580
0.909828900 0.162086600 0.001826350
0.659882550 0.412063560 0.001829740
0.159820060 0.162050420 0.001816610
0.909818850 0.912111260 0.001865120
0.909807160 0.662081990 0.001852450
0.659806340 0.912077910 0.001854770
0.159844870 0.662068360 0.001839210
0.659869150 0.162062640 0.001832040
0.409873980 0.412053130 0.001869810
0.409848920 0.162060060 0.001857380
0.159839130 0.412046410 0.001856120
0.743184120 0.745356760 0.080210280
0.743186490 0.495360780 0.080218440
0.493131210 0.745454940 0.080220310
0.993324680 0.495397000 0.080247820
0.493159790 0.995337300 0.080224890
0.243202260 0.245424300 0.080237010
0.243246510 0.995350810 0.080182500
0.993301380 0.245407840 0.080224200
0.492992790 0.495485780 0.080266590
0.243150600 0.745235320 0.080272240
0.243101330 0.495433110 0.080336580
0.993371230 0.745143840 0.080280630
0.743181460 0.245378890 0.080203680
0.743197340 0.995313820 0.080221150
0.493020580 0.245421020 0.080246170
0.993339340 0.995090920 0.080276720
0.326850780 0.328302240 0.158187540
0.077077870 0.577950020 0.158167740
0.076969820 0.328197490 0.157889930
0.826808900 0.577678950 0.157649850
0.576975850 0.078234460 0.157731030
0.576797240 0.827846270 0.157750590
0.326721340 0.077968750 0.157694520
0.826658210 0.828183920 0.157678990
0.576922320 0.577587450 0.157793440
0.576809710 0.328239650 0.157774020
0.326467690 0.578197520 0.158294630
0.826791990 0.327827180 0.157783360
0.326699840 0.828040830 0.157718660
0.076468700 0.078104580 0.157627520
0.077193950 0.827236620 0.158202390
0.826731860 0.078343110 0.157688020
0.412950480 0.408975580 0.237315900
0.411181150 0.159137000 0.236862240
0.160272480 0.408570620 0.237022250
0.660770260 0.160178770 0.237385040
0.159664390 0.661235250 0.237626620
0.909017860 0.911867310 0.236808520
0.908011110 0.661300670 0.236482370
0.660027690 0.910592970 0.236988980
0.160578390 0.159637260 0.236880140
0.909857470 0.410234490 0.236931070
0.910651720 0.160390610 0.237082320
0.661080470 0.410021360 0.237793740
0.410695700 0.910154600 0.237023550
0.411894560 0.661039440 0.237126200
0.160844140 0.911310780 0.236935470
0.660381960 0.660429590 0.237101610
0.593158300 0.341334290 0.319499720
0.449882850 0.571172660 0.308215170
0.250817570 0.511077140 0.325028990
0.131329040 0.656377280 0.324180780
0.442768320 0.558567900 0.344352500
0.149925680 0.568841610 0.313324510
0.621823100 0.358244540 0.364870290
0.327824280 0.477669720 0.371882420
0.463284150 0.461249060 0.382032910
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)
0.65982483 0.66208336 0.00183820
0.40982644 0.91210042 0.00182253
0.40987073 0.66206571 0.00186422
0.15984821 0.91211661 0.00185245
0.90982375 0.41204899 0.00184958
0.90982890 0.16208660 0.00182635
0.65988255 0.41206356 0.00182974
0.15982006 0.16205042 0.00181661
0.90981885 0.91211126 0.00186512
0.90980716 0.66208199 0.00185245
0.65980634 0.91207791 0.00185477
0.15984487 0.66206836 0.00183921
0.65986915 0.16206264 0.00183204
0.40987398 0.41205313 0.00186981
0.40984892 0.16206006 0.00185738
0.15983913 0.41204641 0.00185612
0.74318412 0.74535676 0.08021028
0.74318649 0.49536078 0.08021844
0.49313121 0.74545494 0.08022031
0.99332468 0.49539700 0.08024782
0.49315979 0.99533730 0.08022489
0.24320226 0.24542430 0.08023701
0.24324651 0.99535081 0.08018250
0.99330138 0.24540784 0.08022420
0.49299279 0.49548578 0.08026659
0.24315060 0.74523532 0.08027224
0.24310133 0.49543311 0.08033658
0.99337123 0.74514384 0.08028063
0.74318146 0.24537889 0.08020368
0.74319734 0.99531382 0.08022115
0.49302058 0.24542102 0.08024617
0.99333934 0.99509092 0.08027672
0.32685078 0.32830224 0.15818754
0.07707787 0.57795002 0.15816774
0.07696982 0.32819749 0.15788993
0.82680890 0.57767895 0.15764985
0.57697585 0.07823446 0.15773103
0.57679724 0.82784627 0.15775059
0.32672134 0.07796875 0.15769452
0.82665821 0.82818392 0.15767899
0.57692232 0.57758745 0.15779344
0.57680971 0.32823965 0.15777402
0.32646769 0.57819752 0.15829463
0.82679199 0.32782718 0.15778336
0.32669984 0.82804083 0.15771866
0.07646870 0.07810458 0.15762752
0.07719395 0.82723662 0.15820239
0.82673186 0.07834311 0.15768802
0.41295048 0.40897558 0.23731590
0.41118115 0.15913700 0.23686224
0.16027248 0.40857062 0.23702225
0.66077026 0.16017877 0.23738504
0.15966439 0.66123525 0.23762662
0.90901786 0.91186731 0.23680852
0.90801111 0.66130067 0.23648237
0.66002769 0.91059297 0.23698898
0.16057839 0.15963726 0.23688014
0.90985747 0.41023449 0.23693107
0.91065172 0.16039061 0.23708232
0.66108047 0.41002136 0.23779374
0.41069570 0.91015460 0.23702355
0.41189456 0.66103944 0.23712620
0.16084414 0.91131078 0.23693547
0.66038196 0.66042959 0.23710161
0.59315830 0.34133429 0.31949972
0.44988285 0.57117266 0.30821517
0.25081757 0.51107714 0.32502899
0.13132904 0.65637728 0.32418078
0.44276832 0.55856790 0.34435250
0.14992568 0.56884161 0.31332451
0.62182310 0.35824454 0.36487029
0.32782428 0.47766972 0.37188242
0.46328415 0.46124906 0.38203291
position of ions in cartesian coordinates (Angst):
10.98563637 6.35701734 0.05340414
9.59988634 8.75756519 0.05294889
8.21432273 6.35684787 0.05416009
6.82849277 8.75772064 0.05381814
12.37129632 3.95630329 0.05373476
10.98569967 1.55628036 0.05305987
9.60030431 3.95644318 0.05315836
2.67022705 1.55593297 0.05277690
15.14331165 8.75766927 0.05418624
13.75715755 6.35700419 0.05381814
12.37126340 8.75734906 0.05388554
5.44232603 6.35687332 0.05343349
8.21428841 1.55605030 0.05322518
6.82842680 3.95634304 0.05432249
5.44232514 1.55602553 0.05396137
4.05627848 3.95627852 0.05392476
12.37145422 7.15656991 2.33030215
10.98564054 4.75622446 2.33053921
9.59968718 7.15751258 2.33059354
13.75909811 4.75657222 2.33139277
10.98521415 9.55676711 2.33072660
4.05685590 2.35645030 2.33107872
8.21452582 9.55689682 2.32949507
12.37303764 2.35629226 2.33070655
8.21246126 4.75742465 2.33193809
6.82696002 7.15540390 2.33210223
5.44164798 4.75691894 2.33397147
15.14407306 7.15452555 2.33234598
9.59982293 2.35601429 2.33011040
13.75722499 9.55654166 2.33061795
6.82654814 2.35641881 2.33134484
16.52928837 9.55440148 2.33223239
5.44368820 3.15220584 4.59572967
4.05839096 5.54920803 4.59515443
2.67270263 3.15120008 4.58708338
12.36908031 5.54660534 4.58010848
6.83056155 0.75117100 4.58246696
10.98401612 7.94859592 4.58303522
4.05454219 0.74861977 4.58140625
13.75607113 7.95183788 4.58095507
9.59810587 5.54572680 4.58428012
8.21461058 3.15160488 4.58371592
6.82472265 5.55158441 4.59884090
10.98385230 3.14764453 4.58398727
8.21229010 7.95046400 4.58210758
1.28076948 0.74992395 4.57945974
5.44158547 7.94274234 4.59616110
9.60018344 0.75221421 4.58121741
6.84547540 3.92679383 6.89459943
5.44089160 1.52795966 6.88141951
4.04181513 3.92290559 6.88606819
8.21383579 1.53796226 6.89660812
5.43570677 6.34887418 6.90362660
15.13307883 8.75532698 6.87985882
13.73291372 6.34950232 6.87038337
12.36548579 8.74309136 6.88510162
2.66525735 1.53276293 6.88193955
12.36161158 3.93888130 6.88341919
10.98542055 1.53999625 6.88781337
9.60226470 3.93683493 6.90848184
9.59873719 8.73888233 6.88610596
8.23107166 6.34699411 6.88908819
6.83506747 8.74998343 6.88354702
10.98264562 6.34113861 6.88837379
8.46845521 3.27733354 9.28223768
8.15407207 5.48413497 8.95439427
5.61391903 4.90712566 9.44287631
5.09462570 6.30223021 9.41823376
8.00532016 5.36310991 10.00427089
4.81555525 5.46175330 9.10283293
8.88000005 3.43969792 10.60036219
6.28249230 4.58636310 10.80408149
7.69329507 4.42869954 11.09897771
--------------------------------------------------------------------------------------------------------
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 4599 (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) : 0.4239258E+04 (-0.2539355E+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] -14332.611618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012053 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66439037
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -406303.69574258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.04064454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00166462
eigenvalues EBANDS = 2477.72110699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.25830123 eV
energy without entropy = 4239.25663661 energy(sigma->0) = 4239.25774636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.4339689E+04 (-0.3936578E+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] -14332.611618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012053 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66439037
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -406303.69574258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.04064454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00224348
eigenvalues EBANDS = -1861.96383976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.43055362 eV
energy without entropy = -100.42831014 energy(sigma->0) = -100.42980579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3236226E+03 (-0.3028494E+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] -14332.611618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012053 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66439037
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -406303.69574258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.04064454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00552664
eigenvalues EBANDS = -2185.59425019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.05319393 eV
energy without entropy = -424.05872057 energy(sigma->0) = -424.05503614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8629547E+01 (-0.8524852E+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] -14332.611618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012053 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66439037
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -406303.69574258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.04064454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00977614
eigenvalues EBANDS = -2194.22804650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.68274074 eV
energy without entropy = -432.69251688 energy(sigma->0) = -432.68599945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.3078962E+00 (-0.3069980E+00)
number of electron 674.0000010 magnetization 69.8226064
augmentation part 188.5481049 magnetization 54.2558529
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14332.611618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10257E+02 rms(broyden)= 0.10257E+02
rms(prec ) = 0.10327E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66439037
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -406303.69574258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.04064454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00987353
eigenvalues EBANDS = -2194.53604004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.99063689 eV
energy without entropy = -433.00051042 energy(sigma->0) = -432.99392807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9672
total energy-change (2. order) : 0.5222078E+02 (-0.1096235E+02)
number of electron 674.0000011 magnetization 67.0640482
augmentation part 199.4604393 magnetization 49.9523965
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.652656 electrons x Angstroem
Tr[quadrupol] -14321.560734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012462 eV
added-field ion interaction 1.393432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73610E+01 rms(broyden)= 0.73603E+01
rms(prec ) = 0.78918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9156
0.9156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.03330821
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405522.13289091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.14473315
PAW double counting = 52297.62509223 -50589.42696915
entropy T*S EENTRO = 0.00644272
eigenvalues EBANDS = -2841.69388456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.76985474 eV
energy without entropy = -380.77629745 energy(sigma->0) = -380.77200231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11603
total energy-change (2. order) :-0.4688437E+03 (-0.5261567E+02)
number of electron 674.0000009 magnetization 65.5673321
augmentation part 180.6715273 magnetization 46.5424744
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -7.038290 electrons x Angstroem
Tr[quadrupol] -14341.168818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.449248 eV
added-field ion interaction -120.025357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15829E+02 rms(broyden)= 0.15828E+02
rms(prec ) = 0.21089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6033
1.0728 0.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1232.17773269
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -406359.53045450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.33389474
PAW double counting = 56452.12171041 -54777.32080197
entropy T*S EENTRO = -0.00023573
eigenvalues EBANDS = -2305.06971310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -849.61355389 eV
energy without entropy = -849.61331816 energy(sigma->0) = -849.61347531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9929
total energy-change (2. order) : 0.3520788E+03 (-0.1064590E+02)
number of electron 674.0000011 magnetization 62.6535272
augmentation part 195.1393302 magnetization 50.8497630
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.396446 electrons x Angstroem
Tr[quadrupol] -14336.683108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057050 eV
added-field ion interaction 36.313320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91860E+01 rms(broyden)= 0.91857E+01
rms(prec ) = 0.10325E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6348
1.4168 0.3279 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.90860759
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -406110.59394083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.91367627
PAW double counting = 58557.04660556 -56906.51573122
entropy T*S EENTRO = 0.00980045
eigenvalues EBANDS = -2334.97806492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.53473351 eV
energy without entropy = -497.54453396 energy(sigma->0) = -497.53800033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) : 0.6977229E+02 (-0.7431907E+01)
number of electron 674.0000010 magnetization 60.1667789
augmentation part 199.6543708 magnetization 49.0349679
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.935318 electrons x Angstroem
Tr[quadrupol] -14314.567477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025593 eV
added-field ion interaction -29.903400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62360E+01 rms(broyden)= 0.62358E+01
rms(prec ) = 0.85779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
1.6749 0.6874 0.3539 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.72334430
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405426.76714211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.17388442
PAW double counting = 61536.63593485 -59916.90107871
entropy T*S EENTRO = -0.00926686
eigenvalues EBANDS = -2857.29242803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.76243858 eV
energy without entropy = -427.75317171 energy(sigma->0) = -427.75934962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10295
total energy-change (2. order) : 0.5833850E+02 (-0.3414567E+01)
number of electron 674.0000010 magnetization 57.8535421
augmentation part 200.0569848 magnetization 41.4132691
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.764284 electrons x Angstroem
Tr[quadrupol] -14345.033509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.091064 eV
added-field ion interaction -35.350660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23242E+01 rms(broyden)= 0.23240E+01
rms(prec ) = 0.28655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7379
1.9133 0.6572 0.6572 0.3404 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.21061355
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -406100.06003030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14800010
PAW double counting = 61787.52100552 -60161.22696819
entropy T*S EENTRO = -0.02476414
eigenvalues EBANDS = -2130.66610502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.42393491 eV
energy without entropy = -369.39917077 energy(sigma->0) = -369.41568020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10337
total energy-change (2. order) :-0.2850456E+01 (-0.1277390E+01)
number of electron 674.0000011 magnetization 56.5218376
augmentation part 201.1503825 magnetization 40.0546163
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.315616 electrons x Angstroem
Tr[quadrupol] -14343.434281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002914 eV
added-field ion interaction -9.149000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29588E+01 rms(broyden)= 0.29584E+01
rms(prec ) = 0.36636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
2.1572 0.6746 0.5214 0.5214 0.3123 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.50042369
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -406019.23566317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33958982
PAW double counting = 62559.45228107 -60939.28551864
entropy T*S EENTRO = 0.01056379
eigenvalues EBANDS = -2232.73038064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.27439050 eV
energy without entropy = -372.28495429 energy(sigma->0) = -372.27791176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10040
total energy-change (2. order) : 0.3212888E+01 (-0.3576918E+00)
number of electron 674.0000011 magnetization 55.3365912
augmentation part 201.0521639 magnetization 39.0918610
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.094620 electrons x Angstroem
Tr[quadrupol] -14339.183939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction 3.589739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17826E+01 rms(broyden)= 0.17825E+01
rms(prec ) = 0.21086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6759
2.1514 0.5764 0.5764 0.6168 0.1219 0.3883 0.2998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.24181476
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405942.18474223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.13681912
PAW double counting = 63027.80523014 -61412.00833368
entropy T*S EENTRO = -0.00319738
eigenvalues EBANDS = -2314.72340711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.06150280 eV
energy without entropy = -369.05830541 energy(sigma->0) = -369.06043700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) :-0.1112234E+01 (-0.1956664E+00)
number of electron 674.0000011 magnetization 53.9038741
augmentation part 200.9954552 magnetization 38.6212077
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.271020 electrons x Angstroem
Tr[quadrupol] -14334.574538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002149 eV
added-field ion interaction 10.282142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14619E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.15542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6677
2.0690 0.7030 0.7030 0.6021 0.6021 0.1219 0.3078 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.93233037
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405857.88073752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.84716795
PAW double counting = 63050.42517617 -61434.56662291
entropy T*S EENTRO = -0.01134816
eigenvalues EBANDS = -2405.59401637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.17373688 eV
energy without entropy = -370.16238872 energy(sigma->0) = -370.16995416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) :-0.2904893E+01 (-0.1250161E+00)
number of electron 674.0000011 magnetization 52.6992516
augmentation part 200.9323552 magnetization 36.6582458
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.434364 electrons x Angstroem
Tr[quadrupol] -14330.993736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005520 eV
added-field ion interaction 11.295251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10599E+01 rms(broyden)= 0.10599E+01
rms(prec ) = 0.11045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6591
2.0535 0.8823 0.8823 0.5040 0.5040 0.4651 0.3201 0.1219 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.94206888
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405791.61031020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.52662613
PAW double counting = 62839.92998992 -61221.27884705
entropy T*S EENTRO = -0.00126772
eigenvalues EBANDS = -2476.26120315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.07862962 eV
energy without entropy = -373.07736189 energy(sigma->0) = -373.07820704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10282
total energy-change (2. order) :-0.3877324E+01 (-0.8125575E-01)
number of electron 674.0000011 magnetization 48.5607499
augmentation part 200.8058190 magnetization 32.7025627
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.551603 electrons x Angstroem
Tr[quadrupol] -14331.220963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008901 eV
added-field ion interaction 32.447534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86917E+00 rms(broyden)= 0.86915E+00
rms(prec ) = 0.89026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7377
2.0262 1.3185 1.3185 0.6762 0.5500 0.5500 0.1219 0.3234 0.2962 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.09097015
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405785.69115943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.68402488
PAW double counting = 62783.07975116 -61163.13044642
entropy T*S EENTRO = -0.00766720
eigenvalues EBANDS = -2505.65573988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.95595317 eV
energy without entropy = -376.94828597 energy(sigma->0) = -376.95339743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11944
total energy-change (2. order) :-0.9714595E+01 (-0.2728167E+00)
number of electron 674.0000011 magnetization 46.7277660
augmentation part 200.5879529 magnetization 32.1327075
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.908497 electrons x Angstroem
Tr[quadrupol] -14327.779959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024147 eV
added-field ion interaction 61.573403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10110E+01 rms(broyden)= 0.10110E+01
rms(prec ) = 0.10822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7255
1.8660 1.8660 0.8893 0.8893 0.5727 0.5727 0.4368 0.1219 0.3156 0.2518
0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.20159416
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405714.01949707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.28851101
PAW double counting = 62879.07848603 -61258.74250508
entropy T*S EENTRO = 0.00142550
eigenvalues EBANDS = -2610.15287582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.67054769 eV
energy without entropy = -386.67197319 energy(sigma->0) = -386.67102285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10630
total energy-change (2. order) :-0.1580604E+01 (-0.6935168E-01)
number of electron 674.0000011 magnetization 45.4863112
augmentation part 200.5629698 magnetization 31.3309093
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.970550 electrons x Angstroem
Tr[quadrupol] -14326.818720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027558 eV
added-field ion interaction 71.570586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81782E+00 rms(broyden)= 0.81780E+00
rms(prec ) = 0.88777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
1.8575 1.8575 0.9971 0.9971 0.5807 0.5807 0.5138 0.1219 0.3267 0.2859
0.2466 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.19536604
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405689.45525947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.48459681
PAW double counting = 62864.25474704 -61243.58143627
entropy T*S EENTRO = -0.00485072
eigenvalues EBANDS = -2645.81862878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.25115176 eV
energy without entropy = -388.24630104 energy(sigma->0) = -388.24953485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.1341456E+01 (-0.3318499E-01)
number of electron 674.0000011 magnetization 43.2743889
augmentation part 200.4800004 magnetization 29.4069394
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.992658 electrons x Angstroem
Tr[quadrupol] -14327.173216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028828 eV
added-field ion interaction 70.239159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63696E+00 rms(broyden)= 0.63695E+00
rms(prec ) = 0.65890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7361
2.0387 2.0387 1.0085 1.0085 0.5698 0.5698 0.5855 0.5855 0.1219 0.3122
0.3122 0.1958 0.2217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.86266946
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405702.83190230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.56533568
PAW double counting = 62812.77466337 -61191.63097887
entropy T*S EENTRO = -0.00926476
eigenvalues EBANDS = -2631.99744435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.59260819 eV
energy without entropy = -389.58334343 energy(sigma->0) = -389.58951994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11405
total energy-change (2. order) :-0.3475314E+01 (-0.6412532E-01)
number of electron 674.0000011 magnetization 38.3717242
augmentation part 200.4168418 magnetization 25.3214045
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.983399 electrons x Angstroem
Tr[quadrupol] -14327.131271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028292 eV
added-field ion interaction 66.649898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63157E+00 rms(broyden)= 0.63156E+00
rms(prec ) = 0.65356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7998
2.4551 2.4551 1.1081 1.1081 0.9062 0.5645 0.5645 0.6056 0.1219 0.3162
0.3162 0.2651 0.1955 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.27394299
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405708.81552021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.97628628
PAW double counting = 62727.30475871 -61105.56575444
entropy T*S EENTRO = -0.01588256
eigenvalues EBANDS = -2623.90006695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.06792260 eV
energy without entropy = -393.05204004 energy(sigma->0) = -393.06262841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12810
total energy-change (2. order) :-0.4957430E+01 (-0.2010223E+00)
number of electron 674.0000011 magnetization 33.7131008
augmentation part 200.3959050 magnetization 22.2911447
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.925580 electrons x Angstroem
Tr[quadrupol] -14326.140051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025063 eV
added-field ion interaction 57.208014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66289E+00 rms(broyden)= 0.66287E+00
rms(prec ) = 0.73938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8479
3.4154 2.3176 1.2579 1.2579 0.8739 0.5671 0.5671 0.6217 0.1219 0.4164
0.3203 0.3122 0.2622 0.1952 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.83528816
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405700.07489400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.65913184
PAW double counting = 62624.30774358 -61002.08634657
entropy T*S EENTRO = -0.01438047
eigenvalues EBANDS = -2625.32620913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.02535300 eV
energy without entropy = -398.01097254 energy(sigma->0) = -398.02055951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12498
total energy-change (2. order) :-0.3801911E+01 (-0.1493846E+00)
number of electron 674.0000011 magnetization 28.8483639
augmentation part 200.2187800 magnetization 18.8591170
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.828592 electrons x Angstroem
Tr[quadrupol] -14325.919126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020086 eV
added-field ion interaction 31.435650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60524E+00 rms(broyden)= 0.60523E+00
rms(prec ) = 0.70085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9008
4.5259 2.2401 1.3620 1.3620 0.7489 0.7489 0.5709 0.5709 0.4405 0.4405
0.1219 0.3238 0.3074 0.2460 0.1955 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.06790196
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405722.35564622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.05888020
PAW double counting = 62530.24749591 -60907.25098018
entropy T*S EENTRO = -0.01622037
eigenvalues EBANDS = -2579.25300865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.82726377 eV
energy without entropy = -401.81104340 energy(sigma->0) = -401.82185698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12618
total energy-change (2. order) :-0.3808732E+01 (-0.1445016E+00)
number of electron 674.0000011 magnetization 25.2672457
augmentation part 200.0117245 magnetization 17.0719910
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.641654 electrons x Angstroem
Tr[quadrupol] -14328.079763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012045 eV
added-field ion interaction 20.514551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52774E+00 rms(broyden)= 0.52773E+00
rms(prec ) = 0.59140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9564
5.6750 2.2521 1.4537 1.4537 0.5717 0.5717 0.7084 0.7084 0.5987 0.5987
0.1219 0.3277 0.3084 0.2638 0.2401 0.1956 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.15484409
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405767.61079245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.13742406
PAW double counting = 62441.73638680 -60818.12756183
entropy T*S EENTRO = -0.01979830
eigenvalues EBANDS = -2524.58081130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.63599533 eV
energy without entropy = -405.61619704 energy(sigma->0) = -405.62939590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11938
total energy-change (2. order) :-0.2326553E+01 (-0.6929915E-01)
number of electron 674.0000011 magnetization 22.2102210
augmentation part 199.9354363 magnetization 15.5352482
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.466894 electrons x Angstroem
Tr[quadrupol] -14329.932249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006377 eV
added-field ion interaction 16.320297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55081E+00 rms(broyden)= 0.55080E+00
rms(prec ) = 0.61107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9797
6.4537 2.2873 1.5148 1.5148 0.7853 0.6980 0.6980 0.5697 0.5697 0.6450
0.1219 0.3261 0.2998 0.2998 0.2529 0.2124 0.1955 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.96625715
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405794.03178433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28256174
PAW double counting = 62366.92279557 -60743.07256975
entropy T*S EENTRO = -0.02429194
eigenvalues EBANDS = -2494.67983077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.96254875 eV
energy without entropy = -407.93825682 energy(sigma->0) = -407.95445144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11533
total energy-change (2. order) :-0.9872558E+00 (-0.3926581E-01)
number of electron 674.0000011 magnetization 20.4203565
augmentation part 199.9222639 magnetization 15.1030394
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.309690 electrons x Angstroem
Tr[quadrupol] -14331.493216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002806 eV
added-field ion interaction 10.825219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55415E+00 rms(broyden)= 0.55415E+00
rms(prec ) = 0.61360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9569
6.7077 2.3051 1.5394 1.5394 0.7270 0.7270 0.7783 0.5695 0.5695 0.6567
0.1219 0.3246 0.2872 0.2872 0.2705 0.2193 0.1960 0.1884 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.47475041
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405813.33280122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49984208
PAW double counting = 62303.20811489 -60679.31493357
entropy T*S EENTRO = -0.02544858
eigenvalues EBANDS = -2470.13364215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.94980455 eV
energy without entropy = -408.92435597 energy(sigma->0) = -408.94132169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10803
total energy-change (2. order) :-0.4108456E+00 (-0.1088826E-01)
number of electron 674.0000011 magnetization 21.4639393
augmentation part 199.9141496 magnetization 17.0225617
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.278471 electrons x Angstroem
Tr[quadrupol] -14332.837806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002269 eV
added-field ion interaction 20.535110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54319E+00 rms(broyden)= 0.54319E+00
rms(prec ) = 0.58307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
6.5794 2.2773 1.5087 1.5087 0.6308 0.8122 0.7593 0.7593 0.5697 0.5697
0.6419 0.1219 0.3299 0.3299 0.3208 0.2724 0.2427 0.2070 0.1956 0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.18517884
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405825.29381314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12162469
PAW double counting = 62273.08991761 -60649.21615113
entropy T*S EENTRO = -0.02351827
eigenvalues EBANDS = -2467.89820233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.36065015 eV
energy without entropy = -409.33713188 energy(sigma->0) = -409.35281073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) :-0.7919547E-02 (-0.2493689E-02)
number of electron 674.0000011 magnetization 22.8206645
augmentation part 199.9234262 magnetization 17.8658736
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.348765 electrons x Angstroem
Tr[quadrupol] -14332.852596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003559 eV
added-field ion interaction 31.962228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52357E+00 rms(broyden)= 0.52356E+00
rms(prec ) = 0.54638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9597
6.4379 2.2713 1.6527 1.5138 1.5138 0.8070 0.8070 0.8104 0.5702 0.5702
0.6606 0.1219 0.3620 0.3620 0.3143 0.3034 0.2479 0.2479 0.1956 0.2076
0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.61100713
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405820.62159464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.08025419
PAW double counting = 62289.32263216 -60665.47654938
entropy T*S EENTRO = -0.02687215
eigenvalues EBANDS = -2483.93176058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.36856970 eV
energy without entropy = -409.34169755 energy(sigma->0) = -409.35961232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10488
total energy-change (2. order) : 0.4978437E-01 (-0.2636958E-02)
number of electron 674.0000011 magnetization 26.3536714
augmentation part 199.9454345 magnetization 20.6383413
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.354634 electrons x Angstroem
Tr[quadrupol] -14331.817326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003679 eV
added-field ion interaction 22.977219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52771E+00 rms(broyden)= 0.52771E+00
rms(prec ) = 0.57011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
6.4017 3.8429 2.3027 1.5591 1.5591 0.9020 0.9020 0.5705 0.5705 0.7157
0.7157 0.4580 0.4580 0.1219 0.3314 0.3087 0.3087 0.2597 0.2451 0.1956
0.2071 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.62587703
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405812.42046179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.13464050
PAW double counting = 62299.35404852 -60675.54485853
entropy T*S EENTRO = -0.02630144
eigenvalues EBANDS = -2483.11604320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31878533 eV
energy without entropy = -409.29248389 energy(sigma->0) = -409.31001818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12282
total energy-change (2. order) : 0.4784956E+00 (-0.1002616E-01)
number of electron 674.0000011 magnetization 30.0632584
augmentation part 199.9687844 magnetization 22.4063248
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.401829 electrons x Angstroem
Tr[quadrupol] -14330.638230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004724 eV
added-field ion interaction 20.040488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50649E+00 rms(broyden)= 0.50648E+00
rms(prec ) = 0.54956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
6.8410 6.2720 2.3385 1.5925 1.5925 0.9814 0.9814 0.5710 0.5710 0.7384
0.5895 0.5895 0.5791 0.1219 0.3396 0.3156 0.3156 0.2670 0.1957 0.2070
0.2404 0.2404 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.68810239
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405802.21293933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.74431515
PAW double counting = 62320.70126859 -60696.90608385
entropy T*S EENTRO = -0.01837057
eigenvalues EBANDS = -2490.51089568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.84028972 eV
energy without entropy = -408.82191915 energy(sigma->0) = -408.83416619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13237
total energy-change (2. order) : 0.5265164E+00 (-0.1295420E-01)
number of electron 674.0000011 magnetization 33.0825164
augmentation part 199.9654017 magnetization 23.9509969
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.420296 electrons x Angstroem
Tr[quadrupol] -14330.125723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005168 eV
added-field ion interaction 17.199480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56113E+00 rms(broyden)= 0.56112E+00
rms(prec ) = 0.57572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
7.8056 6.7350 2.3580 1.5857 1.5857 1.0013 1.0013 0.7560 0.5710 0.5710
0.6223 0.6223 0.5756 0.1219 0.3300 0.3223 0.3223 0.2814 0.2470 0.2470
0.2071 0.1957 0.1760 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.84664974
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405803.14337339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.60614056
PAW double counting = 62328.45973730 -60704.58416761
entropy T*S EENTRO = -0.01342658
eigenvalues EBANDS = -2487.15964688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31377327 eV
energy without entropy = -408.30034669 energy(sigma->0) = -408.30929775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11615
total energy-change (2. order) : 0.4540866E+00 (-0.5536491E-02)
number of electron 674.0000011 magnetization 22.0041570
augmentation part 199.9616103 magnetization 12.1018463
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.455968 electrons x Angstroem
Tr[quadrupol] -14329.587113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006082 eV
added-field ion interaction 17.298819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65226E+00 rms(broyden)= 0.65226E+00
rms(prec ) = 0.65769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
8.5385 2.7429 2.2773 1.4765 1.6409 1.6409 0.9992 0.9992 0.5709 0.5709
0.7231 0.6567 0.6567 0.5401 0.1219 0.3581 0.3225 0.3051 0.3051 0.2554
0.2458 0.2071 0.1957 0.1760 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.94507471
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405800.42558601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.32295098
PAW double counting = 62339.53641251 -60715.59131746
entropy T*S EENTRO = -0.01137729
eigenvalues EBANDS = -2490.31015773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.85968671 eV
energy without entropy = -407.84830941 energy(sigma->0) = -407.85589428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15208
total energy-change (2. order) :-0.1530831E+01 (-0.5875073E-01)
number of electron 674.0000011 magnetization 14.2788073
augmentation part 199.9253448 magnetization 8.4850839
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.137556 electrons x Angstroem
Tr[quadrupol] -14333.433969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000554 eV
added-field ion interaction 2.345778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57120E+00 rms(broyden)= 0.57117E+00
rms(prec ) = 0.57984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
11.0349 2.8079 2.8079 2.2472 1.7075 1.7075 1.0303 1.0303 0.7036 0.7036
0.5707 0.5707 0.6635 0.5724 0.1219 0.3983 0.3590 0.3098 0.3098 0.2931
0.2553 0.2462 0.2072 0.1956 0.1760 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99756223
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405846.58693360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.30453236
PAW double counting = 62266.64916321 -60642.85733825
entropy T*S EENTRO = -0.02949067
eigenvalues EBANDS = -2428.54232625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39051739 eV
energy without entropy = -409.36102672 energy(sigma->0) = -409.38068716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14784
total energy-change (2. order) :-0.1239953E+01 (-0.3367636E-01)
number of electron 674.0000011 magnetization 5.9105724
augmentation part 199.8872811 magnetization 3.5073481
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.052964 electrons x Angstroem
Tr[quadrupol] -14336.737712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 3.115556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67465E+00 rms(broyden)= 0.67463E+00
rms(prec ) = 0.72381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
13.5483 3.0409 3.0409 2.1995 1.7216 1.7216 1.0401 1.0401 0.7279 0.7279
0.5706 0.5706 0.6083 0.6083 0.3828 0.3828 0.1219 0.3267 0.3038 0.3038
0.2605 0.2433 0.2191 0.2071 0.1957 0.1760 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.76781173
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405881.32823433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03607323
PAW double counting = 62221.82331244 -60598.22941442
entropy T*S EENTRO = 0.00256225
eigenvalues EBANDS = -2394.37689456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.63047007 eV
energy without entropy = -410.63303233 energy(sigma->0) = -410.63132416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13832
total energy-change (2. order) :-0.4626996E+00 (-0.2173217E-01)
number of electron 674.0000011 magnetization 4.5962974
augmentation part 199.9142924 magnetization 3.5456438
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.082010 electrons x Angstroem
Tr[quadrupol] -14338.755613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction -6.047569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42323E+00 rms(broyden)= 0.42321E+00
rms(prec ) = 0.46450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
14.3787 3.0180 3.0180 2.1799 1.7225 1.7225 1.0302 1.0302 0.7489 0.7489
0.5704 0.5704 0.6486 0.5574 0.1219 0.3764 0.3764 0.3316 0.2968 0.2968
0.2662 0.2662 0.2573 0.2448 0.2071 0.1956 0.1760 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.60457203
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405899.61202874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38918096
PAW double counting = 62193.29794776 -60570.09160049
entropy T*S EENTRO = 0.00882269
eigenvalues EBANDS = -2366.36437748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09316969 eV
energy without entropy = -411.10199238 energy(sigma->0) = -411.09611059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10693
total energy-change (2. order) :-0.5096277E+00 (-0.1997409E-02)
number of electron 674.0000011 magnetization 4.9512782
augmentation part 199.9294125 magnetization 4.1760089
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.111279 electrons x Angstroem
Tr[quadrupol] -14338.920517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction -9.202039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35249E+00 rms(broyden)= 0.35248E+00
rms(prec ) = 0.37870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
14.7971 3.0369 3.0369 2.1369 1.7491 1.7491 1.0330 1.0330 0.7705 0.7705
0.5699 0.5699 0.6813 0.4615 0.4615 0.5128 0.4603 0.1219 0.3491 0.3140
0.3140 0.2953 0.2558 0.2451 0.2072 0.2109 0.1957 0.1760 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.44993650
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405897.65017774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82195818
PAW double counting = 62203.62146052 -60580.59828864
entropy T*S EENTRO = 0.00435373
eigenvalues EBANDS = -2364.92635351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60279738 eV
energy without entropy = -411.60715111 energy(sigma->0) = -411.60424862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) :-0.2064924E+00 (-0.1793055E-02)
number of electron 674.0000011 magnetization 4.5327255
augmentation part 199.9530331 magnetization 3.7303816
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.119409 electrons x Angstroem
Tr[quadrupol] -14338.672117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -10.586890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31260E+00 rms(broyden)= 0.31260E+00
rms(prec ) = 0.33245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
17.1216 3.1237 3.1237 2.0507 2.0507 1.6797 1.2050 1.2050 0.8843 0.8843
0.5707 0.5707 0.6205 0.6205 0.6176 0.6176 0.4513 0.1219 0.3698 0.3159
0.3109 0.3109 0.2619 0.2465 0.2465 0.2072 0.1956 0.1881 0.1760 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.06503097
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405890.37192518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57489080
PAW double counting = 62232.92764763 -60610.18499773
entropy T*S EENTRO = 0.00503133
eigenvalues EBANDS = -2370.49928116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80928976 eV
energy without entropy = -411.81432109 energy(sigma->0) = -411.81096687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11394
total energy-change (2. order) :-0.2607208E+00 (-0.3296405E-02)
number of electron 674.0000011 magnetization 3.1202336
augmentation part 200.0295808 magnetization 2.4203062
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.155560 electrons x Angstroem
Tr[quadrupol] -14338.634857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000708 eV
added-field ion interaction -13.791991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21758E+00 rms(broyden)= 0.21758E+00
rms(prec ) = 0.22917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4125
19.6053 2.9776 2.9776 2.2977 2.2977 1.4481 1.2874 1.2874 0.9602 0.9602
0.5706 0.5706 0.6729 0.6729 0.5937 0.5937 0.4578 0.4578 0.1219 0.3363
0.3363 0.3079 0.3079 0.2617 0.2456 0.2456 0.2071 0.1956 0.1882 0.1760
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.85963861
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405873.70306821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07687887
PAW double counting = 62305.83297312 -60684.08702083
entropy T*S EENTRO = 0.00411971
eigenvalues EBANDS = -2382.72784544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07001059 eV
energy without entropy = -412.07413031 energy(sigma->0) = -412.07138383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.2207747E+00 (-0.2239649E-02)
number of electron 674.0000011 magnetization 2.0078217
augmentation part 200.0915251 magnetization 1.5874198
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.178806 electrons x Angstroem
Tr[quadrupol] -14338.781087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000935 eV
added-field ion interaction -15.319568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16612E+00 rms(broyden)= 0.16612E+00
rms(prec ) = 0.17675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
21.3783 2.8245 2.8245 2.4423 2.4423 1.4185 1.4185 1.4142 1.0481 1.0481
0.7313 0.7313 0.5706 0.5706 0.6070 0.5308 0.5308 0.4722 0.1219 0.3771
0.3360 0.3139 0.3139 0.2906 0.2584 0.2439 0.2439 0.2071 0.1956 0.1881
0.1760 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.33183412
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405861.19991682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65403230
PAW double counting = 62323.28986013 -60702.05149967
entropy T*S EENTRO = 0.00133803
eigenvalues EBANDS = -2392.99074690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29078525 eV
energy without entropy = -412.29212327 energy(sigma->0) = -412.29123126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10482
total energy-change (2. order) :-0.1462076E+00 (-0.1330975E-02)
number of electron 674.0000011 magnetization 1.8315269
augmentation part 200.1313280 magnetization 1.6587977
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.165742 electrons x Angstroem
Tr[quadrupol] -14338.573474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000804 eV
added-field ion interaction -13.705720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13884E+00 rms(broyden)= 0.13883E+00
rms(prec ) = 0.15455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
21.6372 2.7762 2.7762 2.5261 2.5261 1.5197 1.5197 1.3429 1.0641 1.0641
0.7583 0.7583 0.5705 0.5705 0.5943 0.5078 0.5078 0.5127 0.5127 0.1219
0.3565 0.3149 0.3149 0.3106 0.2754 0.2600 0.2438 0.2438 0.2071 0.1956
0.1881 0.1760 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.94581379
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405842.09251841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32797596
PAW double counting = 62326.01116698 -60705.01644557
entropy T*S EENTRO = 0.00033797
eigenvalues EBANDS = -2413.28763716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.43699287 eV
energy without entropy = -412.43733084 energy(sigma->0) = -412.43710553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) :-0.1527321E+00 (-0.6690044E-03)
number of electron 674.0000011 magnetization 2.1249896
augmentation part 200.1518710 magnetization 1.9966787
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.129649 electrons x Angstroem
Tr[quadrupol] -14338.110804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction -10.334264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12869E+00 rms(broyden)= 0.12869E+00
rms(prec ) = 0.14922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
21.5352 2.7651 2.7651 2.5886 2.5886 1.5538 1.5538 1.3203 1.0672 1.0672
0.7890 0.7890 0.5706 0.5706 0.5568 0.5568 0.5572 0.5572 0.5388 0.1219
0.3608 0.3272 0.3272 0.3017 0.3017 0.2621 0.2475 0.2475 0.2274 0.2072
0.1956 0.1881 0.1760 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.31758228
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405824.69293559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08347433
PAW double counting = 62334.42739326 -60713.53711911
entropy T*S EENTRO = -0.00028839
eigenvalues EBANDS = -2433.86214533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58972499 eV
energy without entropy = -412.58943659 energy(sigma->0) = -412.58962886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10988
total energy-change (2. order) :-0.8782464E-01 (-0.7072684E-03)
number of electron 674.0000011 magnetization 2.3041977
augmentation part 200.1686954 magnetization 2.1091136
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.075907 electrons x Angstroem
Tr[quadrupol] -14337.335572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction -5.824003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11460E+00 rms(broyden)= 0.11460E+00
rms(prec ) = 0.13459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
21.5296 2.7250 2.7250 2.7176 2.7176 1.5125 1.4420 1.4420 1.1392 1.1392
0.8863 0.8863 0.5706 0.5706 0.6514 0.6514 0.5828 0.5828 0.4586 0.4586
0.1219 0.3565 0.3282 0.3077 0.3077 0.2862 0.2592 0.2432 0.2432 0.2071
0.1956 0.1760 0.1683 0.1882 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.82816572
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405801.83560865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90877343
PAW double counting = 62344.38956414 -60723.55617527
entropy T*S EENTRO = -0.00054310
eigenvalues EBANDS = -2461.08603947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67754963 eV
energy without entropy = -412.67700653 energy(sigma->0) = -412.67736860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11824
total energy-change (2. order) :-0.8839546E-01 (-0.1147754E-02)
number of electron 674.0000011 magnetization 2.1482878
augmentation part 200.1873789 magnetization 1.8896441
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.001276 electrons x Angstroem
Tr[quadrupol] -14336.184859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.094121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97166E-01 rms(broyden)= 0.97161E-01
rms(prec ) = 0.11272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4048
21.7226 2.9445 2.9445 2.6865 2.6865 2.2671 1.3728 1.3728 1.0581 1.0581
0.9623 0.9623 0.7008 0.7008 0.5706 0.5706 0.5913 0.5913 0.4740 0.4740
0.1219 0.3534 0.3415 0.3206 0.3056 0.3056 0.2636 0.2559 0.2432 0.2432
0.2071 0.1956 0.1881 0.1760 0.1682 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74645885
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405768.94354193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69965206
PAW double counting = 62351.12356219 -60730.30385358
entropy T*S EENTRO = -0.00091079
eigenvalues EBANDS = -2499.76162547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76594509 eV
energy without entropy = -412.76503429 energy(sigma->0) = -412.76564149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11962
total energy-change (2. order) :-0.9758576E-01 (-0.1173526E-02)
number of electron 674.0000011 magnetization 1.6072776
augmentation part 200.2048644 magnetization 1.3313973
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.064574 electrons x Angstroem
Tr[quadrupol] -14334.754475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction 2.835203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69423E-01 rms(broyden)= 0.69417E-01
rms(prec ) = 0.73901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
22.0442 3.0848 3.0848 2.6713 2.6713 2.6261 1.4217 1.4217 1.0491 1.0491
0.9537 0.9537 0.7127 0.7127 0.5706 0.5706 0.6207 0.6207 0.5085 0.5085
0.4483 0.1219 0.3662 0.3265 0.3137 0.3137 0.2947 0.2585 0.2534 0.2431
0.2431 0.2071 0.1956 0.1881 0.1760 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.48741862
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405732.44555362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47261540
PAW double counting = 62350.40307696 -60729.54081291
entropy T*S EENTRO = -0.00101677
eigenvalues EBANDS = -2538.91357212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86353085 eV
energy without entropy = -412.86251408 energy(sigma->0) = -412.86319193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11169
total energy-change (2. order) :-0.1466966E+00 (-0.6191832E-03)
number of electron 674.0000011 magnetization 1.0699075
augmentation part 200.2137177 magnetization 0.8716715
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.114149 electrons x Angstroem
Tr[quadrupol] -14333.951448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction 5.692960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54961E-01 rms(broyden)= 0.54959E-01
rms(prec ) = 0.64717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
22.3204 3.3421 3.3421 3.0438 2.6754 2.6754 1.4109 1.4109 1.0929 1.0929
1.0161 1.0161 0.5706 0.5706 0.7096 0.7096 0.6973 0.6973 0.5431 0.5431
0.4458 0.4383 0.1219 0.3513 0.3291 0.3082 0.3082 0.2926 0.2602 0.2477
0.2431 0.2431 0.2071 0.1956 0.1881 0.1760 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.34491637
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405711.20920168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26332038
PAW double counting = 62343.88152134 -60722.93477900
entropy T*S EENTRO = -0.00125955
eigenvalues EBANDS = -2563.02905893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01022750 eV
energy without entropy = -413.00896794 energy(sigma->0) = -413.00980764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12329
total energy-change (2. order) :-0.1348648E+00 (-0.1411010E-02)
number of electron 674.0000011 magnetization 0.7510559
augmentation part 200.2377802 magnetization 0.6184548
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.200641 electrons x Angstroem
Tr[quadrupol] -14332.083620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001178 eV
added-field ion interaction 5.217481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41034E-01 rms(broyden)= 0.41026E-01
rms(prec ) = 0.47657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
22.4341 4.9529 2.8202 2.8202 2.6886 2.6886 1.5879 1.3565 1.3565 1.0435
1.0435 1.0062 0.8023 0.8023 0.5706 0.5706 0.6833 0.6833 0.5387 0.5387
0.5108 0.5108 0.1219 0.3539 0.3539 0.3199 0.3076 0.3076 0.2873 0.2586
0.2441 0.2441 0.2433 0.2071 0.1956 0.1881 0.1760 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.86864104
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405672.99294438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01725241
PAW double counting = 62354.65918776 -60733.75307836
entropy T*S EENTRO = -0.00184089
eigenvalues EBANDS = -2600.61662348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14509233 eV
energy without entropy = -413.14325144 energy(sigma->0) = -413.14447870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11562
total energy-change (2. order) :-0.7403100E-01 (-0.6221683E-03)
number of electron 674.0000011 magnetization 0.2536619
augmentation part 200.2487865 magnetization 0.1675150
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.254103 electrons x Angstroem
Tr[quadrupol] -14330.959653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001889 eV
added-field ion interaction 7.365868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40837E-01 rms(broyden)= 0.40834E-01
rms(prec ) = 0.43673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
22.6406 6.8523 2.7030 2.7030 2.6032 2.6032 2.2483 1.4226 1.4226 1.0980
0.9926 0.9926 0.8580 0.8580 0.5706 0.5706 0.6904 0.6904 0.6306 0.5264
0.5264 0.5083 0.4040 0.1219 0.3636 0.3236 0.3112 0.3112 0.3020 0.2773
0.2587 0.2434 0.2434 0.2446 0.2071 0.1956 0.1881 0.1760 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.01631689
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405648.26777480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87361511
PAW double counting = 62370.96793867 -60750.15564116
entropy T*S EENTRO = -0.00210802
eigenvalues EBANDS = -2627.32578361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.21912333 eV
energy without entropy = -413.21701531 energy(sigma->0) = -413.21842066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12141
total energy-change (2. order) :-0.8276216E-01 (-0.1054171E-02)
number of electron 674.0000011 magnetization -0.1714904
augmentation part 200.2509555 magnetization -0.1701106
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.286162 electrons x Angstroem
Tr[quadrupol] -14330.330034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002396 eV
added-field ion interaction 20.248466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41846E-01 rms(broyden)= 0.41845E-01
rms(prec ) = 0.49489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
23.0646 7.5788 2.7083 2.7083 2.7354 2.7354 2.3150 1.4470 1.4470 1.1544
0.9967 0.9967 0.8642 0.7931 0.7931 0.5706 0.5706 0.6763 0.6763 0.5926
0.5926 0.4747 0.4747 0.1219 0.3806 0.3604 0.3243 0.3096 0.3096 0.3009
0.2758 0.2587 0.2437 0.2437 0.2431 0.2071 0.1956 0.1881 0.1760 0.1685
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.89840833
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405624.00175243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74282962
PAW double counting = 62386.64352110 -60765.88726400
entropy T*S EENTRO = -0.00210220
eigenvalues EBANDS = -2664.36983948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30188549 eV
energy without entropy = -413.29978328 energy(sigma->0) = -413.30118475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.1920461E-01 (-0.2009654E-03)
number of electron 674.0000011 magnetization -0.2540081
augmentation part 200.2488255 magnetization -0.1629966
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.284245 electrons x Angstroem
Tr[quadrupol] -14329.885535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002364 eV
added-field ion interaction 12.480035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33454E-01 rms(broyden)= 0.33453E-01
rms(prec ) = 0.35059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
23.0720 8.5607 2.7020 2.7020 2.8075 2.8075 2.3760 1.4472 1.4472 1.2595
1.2595 0.9902 0.9902 0.7949 0.7949 0.5706 0.5706 0.6509 0.6509 0.6171
0.6171 0.4763 0.4763 0.1219 0.3967 0.3756 0.3487 0.3144 0.3144 0.3037
0.3037 0.2699 0.2582 0.2437 0.2437 0.2429 0.2071 0.1956 0.1881 0.1760
0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.13000922
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405623.81015091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72981142
PAW double counting = 62383.47414425 -60762.70136483
entropy T*S EENTRO = -0.00176684
eigenvalues EBANDS = -2656.81608597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.32109009 eV
energy without entropy = -413.31932325 energy(sigma->0) = -413.32050115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11103
total energy-change (2. order) :-0.5459513E-01 (-0.1853061E-03)
number of electron 674.0000011 magnetization -0.0071951
augmentation part 200.2472889 magnetization 0.0973716
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.282054 electrons x Angstroem
Tr[quadrupol] -14329.511038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002327 eV
added-field ion interaction 8.176123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28694E-01 rms(broyden)= 0.28694E-01
rms(prec ) = 0.30310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
22.8296 9.4995 2.6959 2.6959 2.8473 2.8473 2.4044 1.4468 1.4468 1.4247
1.4247 1.0053 1.0053 0.8069 0.8069 0.5706 0.5706 0.6522 0.6522 0.6299
0.6299 0.4997 0.4997 0.4828 0.4028 0.1219 0.3642 0.3248 0.3118 0.3118
0.2995 0.2832 0.2628 0.2583 0.2438 0.2438 0.2430 0.2071 0.1956 0.1881
0.1760 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.82613331
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405622.20389139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68128469
PAW double counting = 62382.87899350 -60762.11768495
entropy T*S EENTRO = -0.00171732
eigenvalues EBANDS = -2654.11311665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37568522 eV
energy without entropy = -413.37396790 energy(sigma->0) = -413.37511278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11358
total energy-change (2. order) :-0.5699443E-01 (-0.1652615E-03)
number of electron 674.0000011 magnetization 0.0804554
augmentation part 200.2440231 magnetization 0.1229266
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.282554 electrons x Angstroem
Tr[quadrupol] -14329.168580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002336 eV
added-field ion interaction 6.504517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26761E-01 rms(broyden)= 0.26760E-01
rms(prec ) = 0.30515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
22.6202 10.6149 3.1251 3.1251 2.6930 2.6930 2.1049 2.1049 1.4441 1.4441
1.2945 1.0104 1.0104 0.8738 0.8738 0.5706 0.5706 0.7044 0.7044 0.6306
0.6306 0.6015 0.4781 0.4781 0.4317 0.1219 0.3766 0.3506 0.3174 0.3174
0.3059 0.3059 0.2780 0.2591 0.2487 0.2438 0.2438 0.2420 0.2071 0.1956
0.1881 0.1760 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.15451914
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405619.38134626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63042063
PAW double counting = 62385.74535897 -60765.00314365
entropy T*S EENTRO = -0.00201910
eigenvalues EBANDS = -2655.25078296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.43267966 eV
energy without entropy = -413.43066056 energy(sigma->0) = -413.43200662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11249
total energy-change (2. order) :-0.4254848E-01 (-0.1142905E-03)
number of electron 674.0000011 magnetization 0.0177808
augmentation part 200.2357239 magnetization 0.0285882
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.259738 electrons x Angstroem
Tr[quadrupol] -14329.749432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001974 eV
added-field ion interaction 16.828764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26311E-01 rms(broyden)= 0.26309E-01
rms(prec ) = 0.34109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
22.7167 9.9218 2.6409 2.6409 2.7130 2.2535 2.2535 1.3880 1.3880 1.1663
1.1663 0.8610 0.8117 0.8117 0.6959 0.6959 0.6308 0.5319 0.4626 0.4626
0.0903 0.4586 0.4586 0.3549 0.3549 0.3306 0.1689 0.1689 0.1749 0.1883
0.1957 0.2066 0.3036 0.2990 0.2760 0.2595 0.2404 0.2441 0.2460 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.47912806
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405623.26429738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61926555
PAW double counting = 62381.83401858 -60761.05521408
entropy T*S EENTRO = -0.00193069
eigenvalues EBANDS = -2661.76051175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47522813 eV
energy without entropy = -413.47329744 energy(sigma->0) = -413.47458457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11185
total energy-change (2. order) : 0.6811713E-02 (-0.9052063E-04)
number of electron 674.0000011 magnetization -0.0043013
augmentation part 200.2240426 magnetization 0.0121347
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.225637 electrons x Angstroem
Tr[quadrupol] -14330.380585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001489 eV
added-field ion interaction 20.005073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11992E-01 rms(broyden)= 0.11986E-01
rms(prec ) = 0.17158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
22.5412 10.9053 2.6440 2.6440 2.7517 2.4952 2.4952 1.3362 1.3362 1.1563
1.1563 1.1216 0.8081 0.8081 0.7157 0.7157 0.7507 0.6018 0.6018 0.4623
0.4623 0.4461 0.0917 0.3927 0.3528 0.3310 0.3310 0.3012 0.3012 0.1688
0.1688 0.1754 0.1883 0.1957 0.2064 0.2747 0.2597 0.2460 0.2460 0.2418
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.65592142
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405634.57162978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67590573
PAW double counting = 62371.36342418 -60750.50581363
entropy T*S EENTRO = -0.00169166
eigenvalues EBANDS = -2653.75884627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.46841642 eV
energy without entropy = -413.46672476 energy(sigma->0) = -413.46785254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10604
total energy-change (2. order) :-0.3601580E-01 (-0.3155739E-04)
number of electron 674.0000011 magnetization -0.0006643
augmentation part 200.2217262 magnetization 0.0137350
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.213627 electrons x Angstroem
Tr[quadrupol] -14330.599055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001335 eV
added-field ion interaction 21.489799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73292E-02 rms(broyden)= 0.73281E-02
rms(prec ) = 0.96020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
22.4251 11.7087 2.6464 2.6464 2.8645 2.6954 2.3532 1.3852 1.3852 1.3755
1.1607 1.1607 0.8081 0.8081 0.7891 0.7138 0.7138 0.6022 0.6022 0.4576
0.4576 0.4883 0.4540 0.0884 0.3710 0.3526 0.3251 0.3251 0.2989 0.2989
0.1688 0.1688 0.1755 0.1883 0.1957 0.2064 0.2749 0.2597 0.2426 0.2426
0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.14080115
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405637.54866554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65436817
PAW double counting = 62370.23308737 -60749.37307277
entropy T*S EENTRO = -0.00171596
eigenvalues EBANDS = -2652.28354822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50443222 eV
energy without entropy = -413.50271625 energy(sigma->0) = -413.50386023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9913
total energy-change (2. order) :-0.1580298E-01 (-0.1841984E-04)
number of electron 674.0000011 magnetization 0.0105494
augmentation part 200.2214775 magnetization 0.0202058
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.206078 electrons x Angstroem
Tr[quadrupol] -14330.675694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001242 eV
added-field ion interaction 21.345299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49500E-02 rms(broyden)= 0.49496E-02
rms(prec ) = 0.62211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5517
22.3684 12.1253 2.6515 2.6515 2.9100 2.7786 2.3185 1.8010 1.3289 1.3289
1.1627 1.1627 0.8164 0.8164 0.7894 0.7278 0.7278 0.6346 0.6346 0.5973
0.4712 0.4712 0.0878 0.4409 0.3832 0.3596 0.3349 0.3349 0.1688 0.1688
0.1755 0.1883 0.1956 0.2065 0.3024 0.3024 0.2906 0.2730 0.2597 0.2460
0.2460 0.2418 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.99639438
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405639.17256563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64485304
PAW double counting = 62370.21841927 -60749.36301277
entropy T*S EENTRO = -0.00167964
eigenvalues EBANDS = -2650.51695743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52023519 eV
energy without entropy = -413.51855555 energy(sigma->0) = -413.51967531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9134
total energy-change (2. order) :-0.6131186E-02 (-0.9016766E-05)
number of electron 674.0000011 magnetization 0.0132526
augmentation part 200.2229221 magnetization 0.0175629
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.200610 electrons x Angstroem
Tr[quadrupol] -14330.715417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001177 eV
added-field ion interaction 20.778881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39031E-02 rms(broyden)= 0.39029E-02
rms(prec ) = 0.48517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
22.3924 12.1798 3.4432 2.6487 2.6487 2.7096 2.1653 2.1653 1.2868 1.2868
1.1644 1.1644 0.9284 0.7934 0.7934 0.7283 0.7283 0.6965 0.6965 0.6209
0.4753 0.4753 0.4778 0.0893 0.4208 0.3999 0.3482 0.3482 0.3273 0.1688
0.1688 0.1755 0.1882 0.1955 0.2065 0.3069 0.2988 0.2789 0.2731 0.2594
0.2408 0.2460 0.2460 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.43004155
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405640.25965702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64062518
PAW double counting = 62370.14321226 -60749.29279116
entropy T*S EENTRO = -0.00164918
eigenvalues EBANDS = -2648.86046158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52636638 eV
energy without entropy = -413.52471719 energy(sigma->0) = -413.52581665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8307
total energy-change (2. order) :-0.2427542E-02 (-0.4485649E-05)
number of electron 674.0000011 magnetization 0.0245847
augmentation part 200.2236793 magnetization 0.0262718
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.195263 electrons x Angstroem
Tr[quadrupol] -14330.769066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001115 eV
added-field ion interaction 20.225130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32173E-02 rms(broyden)= 0.32172E-02
rms(prec ) = 0.39465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
15.2207 11.4019 3.5251 2.5675 2.5675 2.6113 2.0496 1.6057 1.3867 0.8981
0.8981 0.7896 0.7896 0.7251 0.6302 0.6302 0.6491 0.6491 0.5012 0.1059
0.4384 0.4384 0.3774 0.3774 0.3468 0.1688 0.1688 0.1764 0.1874 0.2070
0.3257 0.3076 0.3012 0.2781 0.2740 0.2679 0.2389 0.2419 0.2518 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.87635250
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405641.69935616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64100139
PAW double counting = 62369.75192841 -60748.90348039
entropy T*S EENTRO = -0.00165636
eigenvalues EBANDS = -2646.86789690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52879392 eV
energy without entropy = -413.52713756 energy(sigma->0) = -413.52824180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7540
total energy-change (2. order) :-0.8186096E-03 (-0.2493112E-05)
number of electron 674.0000011 magnetization 0.0047509
augmentation part 200.2237397 magnetization 0.0029293
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.190736 electrons x Angstroem
Tr[quadrupol] -14330.817467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001064 eV
added-field ion interaction 19.756221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27907E-02 rms(broyden)= 0.27904E-02
rms(prec ) = 0.36591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
15.4976 11.9266 3.7480 2.5966 2.5966 2.6022 2.0568 1.5915 1.3824 1.0930
1.0930 0.7940 0.7940 0.7401 0.6333 0.6333 0.6592 0.6592 0.5464 0.5464
0.1072 0.4229 0.4020 0.4020 0.1688 0.1688 0.1763 0.1874 0.3477 0.3477
0.2070 0.3131 0.2976 0.2976 0.2750 0.2720 0.2396 0.2421 0.2562 0.2472
0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.40749429
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405643.09565803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64362280
PAW double counting = 62369.47178237 -60748.62397908
entropy T*S EENTRO = -0.00165624
eigenvalues EBANDS = -2645.00553221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52961253 eV
energy without entropy = -413.52795629 energy(sigma->0) = -413.52906045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7465
total energy-change (2. order) :-0.1638347E-02 (-0.2289972E-05)
number of electron 674.0000011 magnetization -0.0137095
augmentation part 200.2234990 magnetization -0.0114810
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.186675 electrons x Angstroem
Tr[quadrupol] -14330.855923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001019 eV
added-field ion interaction 19.335596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21166E-02 rms(broyden)= 0.21163E-02
rms(prec ) = 0.27202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
15.5724 11.9983 3.8346 2.5989 2.5989 2.5869 2.0341 1.5867 1.5867 1.4009
1.0785 0.8040 0.8040 0.7942 0.6231 0.6231 0.6602 0.6602 0.6784 0.5757
0.1092 0.4176 0.4176 0.4181 0.3550 0.3550 0.1689 0.1689 0.1763 0.1874
0.3370 0.2070 0.3127 0.2997 0.2322 0.2893 0.2745 0.2714 0.2409 0.2462
0.2539 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.98691435
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405644.15441901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64445260
PAW double counting = 62369.52909886 -60748.68243429
entropy T*S EENTRO = -0.00165290
eigenvalues EBANDS = -2643.52752406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53125088 eV
energy without entropy = -413.52959797 energy(sigma->0) = -413.53069991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7009
total energy-change (2. order) :-0.9547149E-03 (-0.1407471E-05)
number of electron 674.0000011 magnetization -0.0187478
augmentation part 200.2234947 magnetization -0.0129305
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.183895 electrons x Angstroem
Tr[quadrupol] -14330.857937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000989 eV
added-field ion interaction 18.498905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17103E-02 rms(broyden)= 0.17101E-02
rms(prec ) = 0.20471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
15.6991 12.0630 3.9804 2.5984 2.5984 2.6122 1.9374 1.9374 1.9160 1.4060
0.9679 0.9679 0.8123 0.8123 0.6254 0.6254 0.6937 0.6671 0.6671 0.5454
0.5454 0.1092 0.4191 0.3967 0.3967 0.3598 0.3469 0.1689 0.1689 0.1763
0.1874 0.2068 0.3141 0.3093 0.2995 0.2786 0.2750 0.2721 0.2317 0.2548
0.2491 0.2464 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.15025308
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405644.89987760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64462439
PAW double counting = 62369.35034821 -60748.50344645
entropy T*S EENTRO = -0.00164455
eigenvalues EBANDS = -2641.94677626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53220559 eV
energy without entropy = -413.53056104 energy(sigma->0) = -413.53165741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6939
total energy-change (2. order) :-0.6500668E-03 (-0.1136855E-05)
number of electron 674.0000011 magnetization -0.0086554
augmentation part 200.2234580 magnetization -0.0022911
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.181690 electrons x Angstroem
Tr[quadrupol] -14330.856684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000966 eV
added-field ion interaction 17.735004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12941E-02 rms(broyden)= 0.12938E-02
rms(prec ) = 0.14004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
15.8747 12.2270 4.2186 2.6388 2.6388 2.6480 2.1543 2.1543 1.8764 1.4443
1.0378 1.0378 0.8149 0.8149 0.6343 0.6343 0.6689 0.6689 0.6929 0.6673
0.5508 0.1098 0.4191 0.4025 0.4025 0.1689 0.1689 0.1762 0.1875 0.3478
0.3478 0.3391 0.2069 0.3139 0.3049 0.2937 0.2776 0.2723 0.2723 0.2319
0.2535 0.2475 0.2466 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.38637578
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405645.57639905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64496666
PAW double counting = 62369.15514390 -60748.30766396
entropy T*S EENTRO = -0.00164288
eigenvalues EBANDS = -2640.50794968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53285566 eV
energy without entropy = -413.53121278 energy(sigma->0) = -413.53230803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6665
total energy-change (2. order) :-0.4004120E-03 (-0.7855918E-06)
number of electron 674.0000011 magnetization -0.0012212
augmentation part 200.2232829 magnetization 0.0023957
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.180246 electrons x Angstroem
Tr[quadrupol] -14330.848309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000950 eV
added-field ion interaction 17.056260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56729E-03 rms(broyden)= 0.56662E-03
rms(prec ) = 0.65845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2129
12.1204 6.0452 2.3909 2.3909 3.0876 2.8088 2.3353 2.3353 1.4909 1.0337
0.9824 0.8203 0.8203 0.8436 0.6660 0.6660 0.6526 0.5721 0.5721 0.5561
0.4625 0.1102 0.3974 0.3573 0.3364 0.1762 0.1689 0.1689 0.1873 0.3107
0.3035 0.2943 0.2943 0.2256 0.2775 0.2677 0.2551 0.2396 0.2461 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.70764773
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405646.10693342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64557311
PAW double counting = 62369.14509280 -60748.29753864
entropy T*S EENTRO = -0.00165358
eigenvalues EBANDS = -2639.29975766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53325607 eV
energy without entropy = -413.53160249 energy(sigma->0) = -413.53270488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5741
total energy-change (2. order) :-0.2098831E-03 (-0.3773493E-06)
number of electron 674.0000011 magnetization -0.0014572
augmentation part 200.2232409 magnetization -0.0001675
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.182268 electrons x Angstroem
Tr[quadrupol] -14330.361143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000972 eV
added-field ion interaction 7.458805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22791E-02 rms(broyden)= 0.22788E-02
rms(prec ) = 0.33410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
12.1230 6.0382 2.4119 2.4119 3.1116 2.8487 2.3364 2.3364 1.4759 1.1053
0.8192 0.8192 0.8800 0.8800 0.7429 0.7429 0.6606 0.5734 0.5734 0.0189
0.5669 0.4745 0.4224 0.4062 0.3600 0.1759 0.1684 0.1687 0.1870 0.3351
0.2208 0.3107 0.3019 0.2964 0.2828 0.2767 0.2651 0.2498 0.2395 0.2449
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.11017095
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405646.31756910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64579840
PAW double counting = 62369.16707773 -60748.31962392
entropy T*S EENTRO = -0.00165690
eigenvalues EBANDS = -2629.49197668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53346595 eV
energy without entropy = -413.53180905 energy(sigma->0) = -413.53291365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) :-0.4202491E-05 (-0.7701376E-07)
number of electron 674.0000011 magnetization -0.0014572
augmentation part 200.2232409 magnetization -0.0001675
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.183283 electrons x Angstroem
Tr[quadrupol] -14330.113164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000983 eV
added-field ion interaction 2.578717 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.23007160
Ewald energy TEWEN = 355822.72368027
-Hartree energ DENC = -405646.33105023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64574296
PAW double counting = 62369.13460445 -60748.28705838
entropy T*S EENTRO = -0.00165870
eigenvalues EBANDS = -2624.59843544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53347016 eV
energy without entropy = -413.53181146 energy(sigma->0) = -413.53291726
--------------------------------------------------------------------------------------------------------
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 -74.0337 2 -74.0266 3 -74.0304 4 -74.0269 5 -74.0215
6 -74.0125 7 -74.0197 8 -74.0247 9 -74.0290 10 -74.0261
11 -74.0338 12 -74.0175 13 -74.0303 14 -74.0303 15 -74.0305
16 -74.0270 17 -74.5476 18 -74.5460 19 -74.5369 20 -74.5235
21 -74.5388 22 -74.5319 23 -74.5260 24 -74.5463 25 -74.5259
26 -74.5308 27 -74.5249 28 -74.5294 29 -74.5540 30 -74.5456
31 -74.5363 32 -74.5354 33 -74.5155 34 -74.4893 35 -74.5317
36 -74.5277 37 -74.5218 38 -74.5203 39 -74.5276 40 -74.5269
41 -74.5078 42 -74.5057 43 -74.5035 44 -74.5114 45 -74.4990
46 -74.5252 47 -74.5697 48 -74.5146 49 -73.9748 50 -74.0056
51 -73.9670 52 -74.0196 53 -74.1693 54 -73.9882 55 -73.9878
56 -74.0160 57 -74.0148 58 -73.9977 59 -74.0033 60 -74.0242
61 -74.0196 62 -74.0100 63 -73.9940 64 -74.0200 65 -38.0247
66 -39.3379 67 -39.0164 68 -40.8109 69 -76.2015 70 -76.5912
71 -76.2601 72 -75.6572 73 -94.6585
E-fermi : -0.3515 XC(G=0): -5.1211 alpha+bet : -5.3800
Fermi energy: -0.3515273370
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0398 1.00000
2 -21.2563 1.00000
3 -20.2653 1.00000
4 -19.4814 1.00000
5 -12.0755 1.00000
6 -9.9705 1.00000
7 -9.1829 1.00000
8 -8.6102 1.00000
9 -8.4525 1.00000
10 -8.1343 1.00000
11 -8.1326 1.00000
12 -8.1314 1.00000
13 -8.1279 1.00000
14 -8.1250 1.00000
15 -8.1228 1.00000
16 -7.5181 1.00000
17 -7.4545 1.00000
18 -7.2561 1.00000
19 -7.2008 1.00000
20 -7.1977 1.00000
21 -7.1962 1.00000
22 -7.1081 1.00000
23 -7.0556 1.00000
24 -7.0555 1.00000
25 -7.0502 1.00000
26 -7.0427 1.00000
27 -7.0413 1.00000
28 -7.0388 1.00000
29 -7.0375 1.00000
30 -7.0244 1.00000
31 -6.9563 1.00000
32 -6.5952 1.00000
33 -6.5942 1.00000
34 -6.5932 1.00000
35 -6.3180 1.00000
36 -6.2927 1.00000
37 -6.2920 1.00000
38 -6.2896 1.00000
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40 -6.2878 1.00000
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55 -6.1285 1.00000
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59 -5.9949 1.00000
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62 -5.9241 1.00000
63 -5.9214 1.00000
64 -5.9160 1.00000
65 -5.8110 1.00000
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69 -5.7987 1.00000
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199 -3.2002 1.00000
200 -3.1712 1.00000
201 -3.1659 1.00000
202 -3.1544 1.00000
203 -3.1522 1.00000
204 -3.1490 1.00000
205 -3.1297 1.00000
206 -3.0995 1.00000
207 -3.0767 1.00000
208 -3.0669 1.00000
209 -3.0615 1.00000
210 -3.0524 1.00000
211 -3.0429 1.00000
212 -3.0337 1.00000
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215 -2.8077 1.00000
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240 -2.3502 1.00000
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249 -2.0024 1.00000
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256 -1.9159 1.00000
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272 -1.6839 1.00000
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274 -1.6576 1.00000
275 -1.6243 1.00000
276 -1.6199 1.00000
277 -1.6164 1.00000
278 -1.5922 1.00000
279 -1.5837 1.00000
280 -1.5775 1.00000
281 -1.5680 1.00000
282 -1.5675 1.00000
283 -1.5569 1.00000
284 -1.5510 1.00000
285 -1.5492 1.00000
286 -1.5251 1.00000
287 -1.4306 1.00000
288 -1.4187 1.00000
289 -1.4183 1.00000
290 -1.4124 1.00000
291 -1.4097 1.00000
292 -1.4084 1.00000
293 -1.3717 1.00000
294 -1.3087 1.00000
295 -1.3008 1.00000
296 -1.2959 1.00000
297 -1.1783 1.00000
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Fermi energy: -0.3515273370
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.87521
E6 (eV) : -20.0405
E8 (eV) : -17.8347
% E8 : 47.09
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 391414.98536390680.55483************ -373.86547 -309.85892 110.61572
Hartree401548.33580400992.47939************ -263.17676 -206.09034 98.67380
E(xc) -2991.69559 -2992.32447 -3010.14644 -0.41430 -0.44448 0.05443
Local ************************811005.50477 627.24827 511.31297 -207.31096
n-local 307.53051 303.26367 251.82703 -0.77898 0.23334 2.12722
augment 3337.63664 3339.38123 3447.90471 0.67570 -0.83032 -0.75534
Kinetic 9872.61960 9879.84084 10144.43242 12.90409 3.85275 -6.06438
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.81529 -39.75478 -26.75702 0.03293 0.03666 0.02205
-------------------------------------------------------------------------------------
Total -59.36017 -56.45587 -2.19285 2.62547 -1.78833 -2.63745
in kB -30.75195 -29.24736 -1.13602 1.36014 -0.92646 -1.36635
external pressure = -20.38 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
-----------------------------------------------------------------------------------------------
-.397E+00 -.245E+00 0.288E+04 0.390E+00 0.253E+00 -.288E+04 0.359E-02 -.110E-02 -.115E+01 -.212E-03 -.200E-02 0.595E-01
-.166E+00 -.234E+00 0.288E+04 0.157E+00 0.248E+00 -.288E+04 0.129E-01 -.801E-02 -.109E+01 0.306E-05 0.164E-02 0.589E-01
0.258E-02 -.527E+00 0.288E+04 0.114E-01 0.511E+00 -.288E+04 -.573E-02 0.231E-01 -.112E+01 0.137E-03 -.137E-02 0.601E-01
0.386E+00 -.260E+00 0.288E+04 -.379E+00 0.285E+00 -.288E+04 -.304E-02 -.173E-01 -.111E+01 -.636E-03 0.128E-02 0.603E-01
-.358E+00 0.656E-01 0.288E+04 0.343E+00 -.908E-01 -.288E+04 0.126E-01 0.247E-01 -.112E+01 -.843E-03 -.134E-02 0.598E-01
-.282E+00 0.607E+00 0.288E+04 0.278E+00 -.572E+00 -.288E+04 0.823E-02 -.302E-01 -.117E+01 -.259E-03 0.121E-02 0.599E-01
-.182E+00 0.168E+00 0.288E+04 0.217E+00 -.183E+00 -.288E+04 -.284E-01 0.210E-01 -.115E+01 0.664E-03 -.117E-02 0.602E-01
0.237E-01 -.343E-01 0.288E+04 -.479E-01 0.394E-01 -.288E+04 0.165E-01 0.323E-02 -.114E+01 0.385E-03 0.132E-02 0.597E-01
0.690E-02 0.513E-01 0.288E+04 0.101E-01 -.260E-01 -.288E+04 -.145E-01 -.171E-01 -.112E+01 0.331E-03 0.117E-02 0.607E-01
0.186E-01 -.295E+00 0.288E+04 -.284E-01 0.286E+00 -.288E+04 0.452E-02 0.160E-01 -.113E+01 0.200E-03 -.716E-03 0.601E-01
-.217E+00 -.366E-01 0.288E+04 0.212E+00 0.394E-01 -.288E+04 -.212E-02 0.150E-02 -.110E+01 0.311E-03 0.147E-02 0.592E-01
0.375E+00 -.437E+00 0.288E+04 -.375E+00 0.452E+00 -.288E+04 0.364E-02 -.122E-01 -.108E+01 -.131E-03 -.294E-03 0.607E-01
0.620E-01 0.598E+00 0.288E+04 -.378E-01 -.602E+00 -.288E+04 -.202E-01 0.602E-02 -.117E+01 0.344E-03 0.107E-02 0.600E-01
0.326E+00 0.253E+00 0.288E+04 -.312E+00 -.241E+00 -.288E+04 -.681E-02 -.651E-02 -.113E+01 0.282E-03 -.147E-02 0.599E-01
0.184E+00 0.379E+00 0.288E+04 -.176E+00 -.363E+00 -.288E+04 -.735E-02 -.158E-01 -.110E+01 -.466E-03 0.123E-02 0.595E-01
0.261E+00 0.162E+00 0.288E+04 -.283E+00 -.157E+00 -.288E+04 0.207E-01 -.429E-02 -.113E+01 -.116E-03 -.202E-02 0.599E-01
0.172E+00 -.125E+01 0.107E+04 -.164E+00 0.126E+01 -.107E+04 -.106E-01 -.167E-01 -.301E+00 0.109E-02 -.790E-03 0.187E+00
-.206E+01 0.284E+00 0.107E+04 0.207E+01 -.263E+00 -.107E+04 -.726E-02 -.282E-01 -.311E+00 -.705E-03 -.141E-02 0.186E+00
-.205E+01 -.221E+01 0.107E+04 0.202E+01 0.224E+01 -.107E+04 0.216E-01 -.190E-01 -.301E+00 -.862E-03 -.161E-02 0.187E+00
0.188E+01 0.661E+00 0.107E+04 -.185E+01 -.648E+00 -.107E+04 -.112E-02 -.146E-01 -.255E+00 -.558E-04 -.774E-03 0.187E+00
-.600E-01 0.599E+00 0.106E+04 0.430E-01 -.586E+00 -.106E+04 0.129E-01 -.203E-01 -.271E+00 0.217E-03 0.200E-02 0.186E+00
0.158E+01 0.248E+01 0.107E+04 -.157E+01 -.247E+01 -.107E+04 0.112E-02 -.920E-02 -.262E+00 -.623E-04 0.261E-03 0.185E+00
0.913E-01 -.152E+01 0.107E+04 -.833E-01 0.155E+01 -.107E+04 0.345E-02 -.228E-01 -.295E+00 -.844E-03 0.873E-03 0.186E+00
-.347E+00 0.134E+01 0.107E+04 0.404E+00 -.133E+01 -.106E+04 -.342E-01 -.116E-01 -.311E+00 -.489E-03 0.474E-03 0.185E+00
-.148E+01 0.483E-01 0.107E+04 0.144E+01 0.392E-02 -.107E+04 0.154E-01 -.409E-01 -.298E+00 0.792E-03 -.541E-03 0.187E+00
0.262E-01 -.375E+01 0.107E+04 -.141E-01 0.375E+01 -.107E+04 -.348E-01 -.287E-01 -.231E+00 -.132E-02 0.119E-03 0.188E+00
0.177E+01 0.111E+01 0.107E+04 -.178E+01 -.111E+01 -.107E+04 -.165E-02 0.498E-02 -.226E+00 -.363E-04 0.824E-04 0.187E+00
0.190E+01 -.278E+01 0.107E+04 -.189E+01 0.277E+01 -.107E+04 0.967E-02 -.245E-01 -.223E+00 0.109E-02 0.102E-02 0.188E+00
-.204E+01 0.264E+01 0.107E+04 0.205E+01 -.263E+01 -.107E+04 -.280E-02 -.138E-01 -.312E+00 0.418E-03 0.242E-03 0.186E+00
0.107E+00 0.961E+00 0.107E+04 -.118E+00 -.974E+00 -.107E+04 0.532E-02 -.219E-02 -.318E+00 0.163E-02 0.575E-03 0.187E+00
0.786E+00 0.365E+01 0.107E+04 -.842E+00 -.363E+01 -.107E+04 0.308E-01 -.126E-01 -.292E+00 0.149E-03 -.153E-04 0.185E+00
-.113E+00 -.828E+00 0.106E+04 0.129E+00 0.724E+00 -.106E+04 -.111E-01 0.468E-01 -.340E+00 -.992E-03 -.456E-03 0.187E+00
0.960E+01 0.181E+02 -.754E+03 -.954E+01 -.180E+02 0.753E+03 -.353E-01 -.974E-01 0.313E+00 -.511E-03 0.153E-03 0.178E+00
0.163E+02 -.337E+01 -.753E+03 -.163E+02 0.335E+01 0.752E+03 -.921E-01 0.828E-03 0.241E+00 0.422E-03 0.135E-02 0.179E+00
0.919E+01 0.101E+02 -.769E+03 -.918E+01 -.100E+02 0.768E+03 -.353E-01 -.613E-01 0.443E+00 0.254E-04 0.859E-03 0.179E+00
0.157E+01 -.274E+01 -.764E+03 -.158E+01 0.269E+01 0.764E+03 0.101E-02 0.492E-01 0.492E+00 0.544E-04 -.748E-03 0.179E+00
0.315E+01 0.129E+02 -.768E+03 -.310E+01 -.128E+02 0.768E+03 -.339E-01 -.215E-01 0.469E+00 0.515E-03 -.363E-03 0.179E+00
-.415E+01 -.678E+01 -.774E+03 0.412E+01 0.677E+01 0.774E+03 0.182E-01 0.706E-02 0.489E+00 0.383E-03 -.358E-03 0.180E+00
0.248E+01 0.466E+01 -.774E+03 -.249E+01 -.467E+01 0.773E+03 0.943E-02 0.108E-01 0.482E+00 0.280E-03 0.713E-03 0.179E+00
0.705E+01 -.645E+01 -.767E+03 -.701E+01 0.647E+01 0.767E+03 -.317E-01 -.531E-02 0.471E+00 0.149E-02 0.221E-04 0.179E+00
-.156E+02 -.668E+01 -.750E+03 0.156E+02 0.663E+01 0.750E+03 0.580E-01 0.271E-01 0.476E+00 -.309E-03 -.527E-03 0.178E+00
-.806E+01 0.149E+02 -.744E+03 0.809E+01 -.149E+02 0.743E+03 0.861E-02 -.537E-01 0.582E+00 0.547E-03 0.626E-03 0.177E+00
-.226E+01 -.703E+01 -.740E+03 0.219E+01 0.705E+01 0.739E+03 0.835E-01 -.233E-01 0.201E+00 -.172E-03 0.167E-02 0.179E+00
-.102E+02 0.625E+01 -.766E+03 0.101E+02 -.624E+01 0.766E+03 0.253E-01 0.165E-01 0.489E+00 -.521E-04 0.118E-02 0.177E+00
-.673E+01 -.171E+02 -.760E+03 0.673E+01 0.171E+02 0.760E+03 0.164E-01 0.667E-01 0.457E+00 -.155E-02 -.135E-02 0.179E+00
-.261E+01 -.248E+01 -.773E+03 0.258E+01 0.249E+01 0.772E+03 0.382E-01 -.983E-02 0.515E+00 -.741E-03 -.814E-03 0.178E+00
0.376E+01 -.197E+02 -.765E+03 -.375E+01 0.195E+02 0.765E+03 0.130E-01 0.199E+00 0.258E+00 -.298E-03 -.103E-02 0.177E+00
-.312E+01 0.573E+01 -.768E+03 0.312E+01 -.568E+01 0.767E+03 -.107E-01 -.457E-01 0.507E+00 -.601E-04 -.124E-02 0.176E+00
0.126E+02 0.651E+02 -.244E+04 -.123E+02 -.655E+02 0.244E+04 -.286E+00 0.369E+00 0.899E+00 -.116E-02 0.175E-02 0.534E-01
0.272E+02 0.606E+02 -.260E+04 -.272E+02 -.607E+02 0.259E+04 -.452E-02 0.152E+00 0.104E+01 -.610E-03 0.182E-05 0.532E-01
0.757E+02 0.659E+02 -.252E+04 -.763E+02 -.670E+02 0.252E+04 0.472E+00 0.965E+00 0.202E+01 0.460E-03 0.921E-03 0.539E-01
-.793E+01 0.725E+02 -.257E+04 0.793E+01 -.725E+02 0.257E+04 -.384E-02 0.962E-01 0.830E+00 -.214E-02 -.112E-03 0.514E-01
0.202E+02 -.902E+02 -.244E+04 -.197E+02 0.911E+02 0.244E+04 -.582E+00 -.115E+01 0.227E+01 0.382E-03 -.112E-02 0.509E-01
0.147E+02 -.289E+02 -.260E+04 -.148E+02 0.291E+02 0.260E+04 0.115E+00 -.189E+00 0.987E+00 -.379E-03 -.233E-02 0.516E-01
0.581E+02 -.279E+02 -.257E+04 -.587E+02 0.281E+02 0.257E+04 0.532E+00 -.182E+00 0.139E+01 0.673E-03 -.791E-03 0.536E-01
0.841E+01 0.361E+01 -.263E+04 -.844E+01 -.359E+01 0.263E+04 0.392E-01 -.332E-02 0.999E+00 -.708E-03 -.155E-03 0.525E-01
0.101E+02 0.160E+02 -.263E+04 -.101E+02 -.161E+02 0.263E+04 0.414E-01 0.111E+00 0.103E+01 0.190E-02 0.529E-03 0.531E-01
-.682E+01 0.153E+02 -.261E+04 0.673E+01 -.153E+02 0.261E+04 0.109E+00 0.130E-01 0.107E+01 0.147E-02 0.137E-02 0.521E-01
-.296E+02 0.211E+02 -.261E+04 0.296E+02 -.211E+02 0.261E+04 -.448E-01 0.214E-01 0.102E+01 0.853E-03 0.281E-03 0.512E-01
-.814E+02 0.262E+02 -.252E+04 0.815E+02 -.264E+02 0.252E+04 -.986E-01 0.727E-01 0.761E+00 -.719E-03 0.241E-02 0.508E-01
-.170E+02 -.324E+02 -.262E+04 0.170E+02 0.323E+02 0.262E+04 0.929E-02 0.591E-01 0.101E+01 0.158E-04 -.105E-03 0.531E-01
-.458E+02 -.838E+02 -.248E+04 0.460E+02 0.835E+02 0.248E+04 -.305E+00 0.210E+00 -.228E+00 -.858E-03 -.170E-03 0.527E-01
-.628E+01 -.607E+02 -.260E+04 0.644E+01 0.609E+02 0.260E+04 -.158E+00 -.156E+00 0.101E+01 0.105E-02 -.239E-02 0.522E-01
-.428E+02 -.320E+02 -.260E+04 0.428E+02 0.320E+02 0.260E+04 -.246E-02 -.135E-01 0.102E+01 -.221E-03 0.194E-04 0.521E-01
-.477E+01 0.371E+02 -.257E+03 0.596E+01 -.372E+02 0.259E+03 0.514E+00 0.316E+00 0.170E+01 -.541E-04 0.287E-03 -.461E-02
-.249E+02 -.268E+02 -.236E+03 0.256E+02 0.269E+02 0.233E+03 -.697E+00 -.843E+00 0.495E+01 -.191E-03 0.411E-04 -.451E-02
-.177E+02 0.373E+02 -.299E+03 0.218E+02 -.408E+02 0.301E+03 -.489E+01 0.362E+01 -.203E+01 -.649E-03 0.522E-03 -.506E-02
-.301E+01 -.979E+02 -.335E+03 0.586E+01 0.108E+03 0.339E+03 -.269E+01 -.844E+01 -.315E+01 -.260E-03 -.107E-02 -.523E-02
-.147E+03 -.259E+03 -.164E+04 0.151E+03 0.290E+03 0.164E+04 -.795E+00 -.247E+02 0.942E+00 -.138E-02 -.176E-02 -.304E-01
0.194E+03 -.208E+02 -.183E+04 -.231E+03 -.598E+00 0.181E+04 0.371E+02 0.200E+02 0.137E+02 0.990E-03 0.442E-04 -.292E-01
-.238E+03 0.226E+03 -.169E+04 0.267E+03 -.243E+03 0.169E+04 -.312E+02 0.141E+02 -.874E+01 -.184E-02 0.179E-02 -.305E-01
0.285E+03 0.471E+02 -.174E+04 -.331E+03 -.411E+02 0.174E+04 0.418E+02 -.950E+01 0.433E+01 0.649E-03 0.114E-02 -.325E-01
-.751E+02 0.755E+02 -.189E+04 0.743E+02 -.699E+02 0.191E+04 0.287E+01 -.551E+01 -.141E+02 -.382E-03 0.505E-03 -.318E-01
-----------------------------------------------------------------------------------------------
-.419E+02 0.107E+02 -.656E+01 0.142E-12 0.384E-12 0.227E-11 0.419E+02 -.107E+02 -.897E+00 -.307E-02 0.182E-02 0.746E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98564 6.35702 0.05340 -0.003204 0.005173 -0.146455
9.59989 8.75757 0.05295 0.004233 0.007297 -0.155942
8.21432 6.35685 0.05416 0.008480 0.005561 -0.125105
6.82849 8.75772 0.05382 0.003487 0.009528 -0.129409
12.37130 3.95630 0.05373 -0.002788 -0.001869 -0.136105
10.98570 1.55628 0.05306 0.004326 0.006166 -0.150005
9.60030 3.95644 0.05316 0.007801 0.004681 -0.147792
2.67023 1.55593 0.05278 -0.007330 0.009561 -0.164862
15.14331 8.75767 0.05419 0.002815 0.009558 -0.118388
13.75716 6.35700 0.05382 -0.005141 0.006369 -0.135750
12.37126 8.75735 0.05389 -0.006341 0.005731 -0.133705
5.44233 6.35687 0.05343 0.003251 0.002117 -0.141393
8.21429 1.55605 0.05323 0.004355 0.003461 -0.148157
6.82843 3.95634 0.05432 0.007380 0.003129 -0.116811
5.44233 1.55603 0.05396 0.000166 0.001905 -0.128675
4.05628 3.95628 0.05392 -0.001043 -0.001010 -0.130960
12.37145 7.15657 2.33030 -0.001275 -0.007072 0.091522
10.98564 4.75622 2.33054 0.003918 -0.009020 0.090953
9.59969 7.15751 2.33059 -0.005928 0.012085 0.104068
13.75910 4.75657 2.33139 0.022984 -0.002307 0.097672
10.98521 9.55677 2.33073 -0.003972 -0.005267 0.103968
4.05686 2.35645 2.33108 0.010433 0.000714 0.102552
8.21453 9.55690 2.32950 0.010606 0.007873 0.053671
12.37304 2.35629 2.33071 0.022327 -0.003908 0.105887
8.21246 4.75742 2.33194 -0.029365 0.010777 0.131752
6.82696 7.15540 2.33210 -0.023978 -0.026148 0.137291
5.44165 4.75692 2.33397 -0.012180 0.002383 0.146321
15.14407 7.15453 2.33235 0.017923 -0.041150 0.132246
9.59982 2.35601 2.33011 0.003087 -0.005519 0.085422
13.75722 9.55654 2.33062 -0.004181 -0.014734 0.100748
6.82655 2.35642 2.33134 -0.024552 0.006071 0.116848
16.52929 9.55440 2.33223 0.004792 -0.058136 0.147242
5.44369 3.15221 4.59573 0.017168 -0.006139 0.015395
4.05839 5.54921 4.59515 -0.051594 -0.017142 -0.090733
2.67270 3.15120 4.58708 -0.023831 -0.014195 0.018014
12.36908 5.54661 4.58011 -0.007725 -0.003180 0.043688
6.83056 0.75117 4.58247 0.010587 0.011077 0.066729
10.98402 7.94860 4.58304 -0.004063 -0.004071 0.050969
4.05454 0.74862 4.58141 0.003620 -0.001906 0.046362
13.75607 7.95184 4.58096 0.003101 0.013556 0.060332
9.59811 5.54573 4.58428 0.005835 -0.025750 0.077731
8.21461 3.15160 4.58372 0.035070 -0.014489 0.065981
6.82472 5.55158 4.59884 0.007363 -0.003403 0.022266
10.98385 3.14764 4.58399 -0.022211 0.023162 0.097314
8.21229 7.95046 4.58211 0.012980 0.026229 0.040905
1.28077 0.74992 4.57946 0.002056 0.000481 0.056375
5.44159 7.94274 4.59616 0.023241 -0.087028 0.189803
9.60018 0.75221 4.58122 -0.011827 0.000261 0.068514
6.84548 3.92679 6.89460 -0.001986 -0.035120 0.026982
5.44089 1.52796 6.88142 0.005097 0.060390 0.011058
4.04182 3.92291 6.88607 -0.053295 -0.121908 -0.304840
8.21384 1.53796 6.89661 -0.008792 0.045380 0.084798
5.43571 6.34887 6.90363 -0.059057 -0.203802 -0.032483
15.13308 8.75533 6.87986 0.007031 -0.010654 0.033914
13.73291 6.34950 6.87038 -0.027481 0.000192 -0.107127
12.36549 8.74309 6.88510 0.000690 0.020879 -0.019041
2.66526 1.53276 6.88194 0.015393 0.028394 0.006761
12.36161 3.93888 6.88342 0.009585 -0.000455 0.006986
10.98542 1.54000 6.88781 -0.017209 0.007666 -0.030106
9.60226 3.93683 6.90848 -0.083296 -0.028648 0.187605
9.59874 8.73888 6.88611 -0.006619 -0.002315 -0.024146
8.23107 6.34699 6.88909 -0.067875 -0.110272 0.193178
6.83507 8.74998 6.88355 0.000188 -0.007734 0.006279
10.98265 6.34114 6.88837 -0.006388 -0.010744 -0.029271
8.46846 3.27733 9.28224 1.676195 0.144906 2.970850
8.15407 5.48413 8.95439 0.060664 -0.755819 1.480408
5.61392 4.90713 9.44288 -0.792286 0.083052 0.207974
5.09463 6.30223 9.41823 0.162082 2.129511 0.969209
8.00532 5.36311 10.00427 3.200519 6.476872 -4.717821
4.81556 5.46175 9.10283 0.226518 -1.381114 -1.097905
8.88000 3.43970 10.60036 -2.437900 -2.736281 -3.348964
6.28249 4.58636 10.80408 -3.781412 -3.474552 1.699672
7.69330 4.42870 11.09898 1.968775 0.040710 1.457739
-----------------------------------------------------------------------------------
total drift: -0.000058 -0.000192 0.005482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.4086830150 eV
energy without entropy= -451.4070243176 energy(sigma->0) = -451.40813012
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.216 7.203 7.796
2 0.376 0.216 7.203 7.796
3 0.376 0.216 7.203 7.795
4 0.376 0.216 7.204 7.796
5 0.376 0.216 7.205 7.796
6 0.376 0.215 7.206 7.797
7 0.376 0.216 7.205 7.797
8 0.375 0.216 7.204 7.796
9 0.376 0.216 7.204 7.796
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.203 7.796
12 0.377 0.216 7.204 7.796
13 0.376 0.216 7.204 7.796
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.796
16 0.376 0.216 7.204 7.796
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.198 7.840
19 0.367 0.276 7.199 7.841
20 0.366 0.275 7.200 7.841
21 0.367 0.276 7.199 7.841
22 0.366 0.275 7.199 7.841
23 0.366 0.276 7.200 7.842
24 0.367 0.276 7.197 7.840
25 0.366 0.275 7.200 7.841
26 0.366 0.275 7.199 7.840
27 0.366 0.275 7.199 7.840
28 0.366 0.275 7.199 7.840
29 0.367 0.276 7.196 7.839
30 0.367 0.276 7.198 7.841
31 0.366 0.275 7.198 7.840
32 0.366 0.276 7.199 7.841
33 0.365 0.273 7.197 7.834
34 0.365 0.272 7.201 7.838
35 0.365 0.274 7.195 7.834
36 0.366 0.274 7.197 7.836
37 0.365 0.273 7.197 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.197 7.835
40 0.366 0.274 7.197 7.836
41 0.365 0.272 7.199 7.837
42 0.365 0.272 7.198 7.836
43 0.365 0.272 7.198 7.835
44 0.365 0.273 7.198 7.837
45 0.365 0.272 7.202 7.839
46 0.366 0.273 7.197 7.836
47 0.366 0.275 7.188 7.830
48 0.366 0.273 7.198 7.837
49 0.371 0.214 7.217 7.803
50 0.375 0.214 7.202 7.792
51 0.364 0.207 7.220 7.791
52 0.374 0.216 7.200 7.791
53 0.357 0.224 7.193 7.774
54 0.375 0.214 7.206 7.795
55 0.373 0.211 7.212 7.796
56 0.376 0.215 7.200 7.792
57 0.375 0.215 7.201 7.791
58 0.375 0.214 7.203 7.792
59 0.375 0.214 7.202 7.791
60 0.373 0.218 7.201 7.792
61 0.376 0.215 7.200 7.792
62 0.382 0.223 7.210 7.815
63 0.375 0.214 7.204 7.792
64 0.376 0.215 7.200 7.791
65 0.758 0.198 0.086 1.042
66 1.005 0.576 0.275 1.856
67 1.111 0.725 0.344 2.179
68 1.226 0.706 0.394 2.326
69 0.145 0.662 0.000 0.807
70 0.149 0.638 0.000 0.787
71 0.157 0.611 0.000 0.767
72 0.153 0.637 0.000 0.790
73 0.509 0.684 0.129 1.322
--------------------------------------------------
tot 28.91 21.11 462.09 512.12
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 -0.000 -0.000 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 0.000 -0.000 -0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5380.323
User time (sec): 4506.420
System time (sec): 873.903
Elapsed time (sec): 5392.033
Maximum memory used (kb): 217604.
Average memory used (kb): N/A
Minor page faults: 123510
Major page faults: 0
Voluntary context switches: 3051