iterations/neb0_image04_iter12_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 01:39:46
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 2.79 19 2.79
18 2.79
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 2.79 21 2.79
19 2.79
3 0.410 0.662 0.002- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.79 25 2.79
26 2.79
4 0.160 0.912 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.79
26 2.79
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 2.79 24 2.79
20 2.79
6 0.910 0.162 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 29 2.79 24 2.79
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 2.79 29 2.79
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 23 2.79 24 2.79
22 2.79
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 2.79 32 2.79
28 2.79
10 0.910 0.662 0.002- 1 2.77 11 2.77 5 2.77 12 2.77 9 2.77 16 2.77 17 2.79 20 2.79
28 2.79
11 0.660 0.912 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.79 21 2.79
17 2.79
12 0.160 0.662 0.002- 14 2.77 16 2.77 3 2.77 10 2.77 9 2.77 4 2.77 26 2.79 28 2.79
27 2.79
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 2.79 30 2.79
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 2.79 25 2.79
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 2.79 22 2.79
21 2.79
16 0.160 0.412 0.002- 15 2.77 8 2.77 5 2.77 12 2.77 10 2.77 14 2.77 20 2.79 22 2.79
27 2.79
17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.76 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77
28 2.77 10 2.79 1 2.79 11 2.79
18 0.743 0.495 0.080- 36 2.76 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 2.79 7 2.79 1 2.79
19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 18 2.77
26 2.77 3 2.79 1 2.79 2 2.79
20 0.993 0.495 0.080- 36 2.76 34 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.79 10 2.79 5 2.79
21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 17 2.77 31 2.77 22 2.77
30 2.77 11 2.79 15 2.79 2 2.79
22 0.243 0.246 0.080- 35 2.76 39 2.76 31 2.77 33 2.77 24 2.77 20 2.77 27 2.77 21 2.77
23 2.77 16 2.79 15 2.79 8 2.79
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 2.79 2 2.79 8 2.79
24 0.993 0.245 0.080- 46 2.76 44 2.76 35 2.76 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77
32 2.78 5 2.79 8 2.79 6 2.79
25 0.493 0.496 0.080- 41 2.76 42 2.76 26 2.77 27 2.77 43 2.77 19 2.77 31 2.77 18 2.77
29 2.77 14 2.79 3 2.79 7 2.79
26 0.243 0.745 0.080- 45 2.76 47 2.77 25 2.77 28 2.77 32 2.77 27 2.77 19 2.77 43 2.77
23 2.77 12 2.79 3 2.79 4 2.79
27 0.243 0.496 0.080- 34 2.76 43 2.77 28 2.77 20 2.77 26 2.77 33 2.77 25 2.77 22 2.77
31 2.77 16 2.79 14 2.79 12 2.79
28 0.994 0.745 0.080- 40 2.76 27 2.77 47 2.77 20 2.77 26 2.77 34 2.77 32 2.77 17 2.77
30 2.77 12 2.79 10 2.79 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 2.78 13 2.79 6 2.79 7 2.79
30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.77 9 2.79 11 2.79 13 2.79
31 0.493 0.246 0.080- 42 2.76 37 2.76 33 2.77 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.77 15 2.79 14 2.79 13 2.79
32 0.994 0.995 0.080- 46 2.75 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.78 24 2.78
47 2.78 9 2.79 4 2.79 6 2.79
33 0.327 0.328 0.158- 31 2.77 43 2.77 34 2.77 22 2.77 27 2.77 35 2.77 42 2.77 37 2.77
39 2.78 51 2.79 49 2.80 50 2.80
34 0.077 0.578 0.158- 27 2.76 47 2.76 20 2.76 43 2.77 35 2.77 33 2.77 28 2.77 36 2.77
40 2.78 55 2.80 53 2.80 51 2.81
35 0.077 0.328 0.158- 22 2.76 24 2.76 20 2.77 34 2.77 36 2.77 33 2.77 39 2.77 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 2.76 35 2.77 44 2.77 41 2.77 38 2.77 34 2.77
40 2.78 55 2.78 64 2.81 58 2.81
37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.76 48 2.77 40 2.77 42 2.77 33 2.77 39 2.78
38 2.78 50 2.80 56 2.81 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 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 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.828 0.158- 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 2.80
41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 19 2.77 36 2.77 43 2.77 38 2.77
45 2.78 62 2.80 64 2.80 60 2.83
42 0.577 0.328 0.158- 29 2.76 31 2.76 25 2.76 41 2.76 44 2.77 48 2.77 37 2.77 33 2.77
43 2.77 49 2.80 52 2.82 60 2.82
43 0.327 0.578 0.158- 47 2.76 27 2.77 34 2.77 33 2.77 25 2.77 45 2.77 41 2.77 26 2.77
42 2.77 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 18 2.77 42 2.77 41 2.77 46 2.77 36 2.77
35 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 39 2.77 38 2.77 43 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.077 0.078 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.78
47 2.78 57 2.80 59 2.80 63 2.81
47 0.077 0.827 0.158- 43 2.76 34 2.76 26 2.77 28 2.77 45 2.77 40 2.77 46 2.78 32 2.78
48 2.78 63 2.80 54 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 2.75 50 2.78 62 2.79 42 2.80 53 2.80 33 2.80 51 2.80
43 2.81
50 0.411 0.159 0.237- 56 2.76 61 2.76 51 2.77 52 2.77 57 2.78 49 2.78 37 2.80 39 2.80
33 2.80
51 0.160 0.408 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- 49 2.75 54 2.75 60 2.77 59 2.77 56 2.77 50 2.77 37 2.81 48 2.81
42 2.82
53 0.160 0.661 0.238- 68 2.55 54 2.78 63 2.78 55 2.79 62 2.79 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 36 2.78 54 2.78 53 2.79 40 2.79 34 2.80
51 2.80
56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.80
37 2.81
57 0.161 0.160 0.237- 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 63 2.77 60 2.77 52 2.77 48 2.80 46 2.80
44 2.81
60 0.661 0.410 0.238- 65 2.74 49 2.75 58 2.76 59 2.77 52 2.77 62 2.77 64 2.77 44 2.82
42 2.82 41 2.83
61 0.411 0.910 0.237- 62 2.76 63 2.76 50 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 2.18 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.79 41 2.80
43 2.80 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.78 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 0.594 0.342 0.321- 71 1.31 66 2.26 60 2.74
66 0.451 0.571 0.306- 69 1.13 62 2.18 65 2.26
67 0.252 0.508 0.325- 70 1.06 68 1.52 72 1.59
68 0.129 0.656 0.324- 70 0.96 67 1.52 53 2.55
69 0.441 0.567 0.345- 66 1.13
70 0.149 0.568 0.313- 68 0.96 67 1.06
71 0.626 0.350 0.364- 65 1.31
72 0.324 0.473 0.375- 67 1.59
73 0.460 0.466 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)
0.659917760 0.662167600 0.001685340
0.409923420 0.912191170 0.001661150
0.409986370 0.662144080 0.001725300
0.159951840 0.912214870 0.001708690
0.909919720 0.412117120 0.001703750
0.909925720 0.162172570 0.001669240
0.660003210 0.412139670 0.001674030
0.159907600 0.162125880 0.001652680
0.909912690 0.912206760 0.001729550
0.909893970 0.662167400 0.001708010
0.659893040 0.912160300 0.001710840
0.159948640 0.662145630 0.001689600
0.659983200 0.162138370 0.001677460
0.409989750 0.412125360 0.001734810
0.409955010 0.162135150 0.001715680
0.159940540 0.412115220 0.001713460
0.743293270 0.745412120 0.080269830
0.743298410 0.495418360 0.080281530
0.493210700 0.745557600 0.080286100
0.993493410 0.495468520 0.080321450
0.493256270 0.995387770 0.080291870
0.243318510 0.245509870 0.080308830
0.243378700 0.995413990 0.080225060
0.993465510 0.245483260 0.080293590
0.493013490 0.495599750 0.080352950
0.243240460 0.745238650 0.080362510
0.243173090 0.495519360 0.080450870
0.993564360 0.745104860 0.080372110
0.743293810 0.245441480 0.080260040
0.743311080 0.995348390 0.080286690
0.493052030 0.245508310 0.080323650
0.993522130 0.995023240 0.080371550
0.326954890 0.328376260 0.158158420
0.077099500 0.577969140 0.158052890
0.077073990 0.328263990 0.157887510
0.826914180 0.577753790 0.157644600
0.577097080 0.078336520 0.157736130
0.576903320 0.827916270 0.157747300
0.326840680 0.078036700 0.157688510
0.826767710 0.828275590 0.157677650
0.577070840 0.577592910 0.157812410
0.577004400 0.328265590 0.157765760
0.326607800 0.578259970 0.158258190
0.826835950 0.327954240 0.157807390
0.326799250 0.828160160 0.157709920
0.076574860 0.078190060 0.157629070
0.077428270 0.827141460 0.158281170
0.826803140 0.078422180 0.157700130
0.413130140 0.408963930 0.237300240
0.411229620 0.159326450 0.236828870
0.160404840 0.408438300 0.236812520
0.660785510 0.160417530 0.237475620
0.159907010 0.660919210 0.237551110
0.909193050 0.911886430 0.236804140
0.908086380 0.661393170 0.236381580
0.660131850 0.910691520 0.236940550
0.160687900 0.159770510 0.236849180
0.909996300 0.410311140 0.236899120
0.910757640 0.160460880 0.237021790
0.661002710 0.409993040 0.237958780
0.410810290 0.910212420 0.236979750
0.411898690 0.661096390 0.237072330
0.160944800 0.911352360 0.236911570
0.660473480 0.660499780 0.237048750
0.593520060 0.342134810 0.320967090
0.450700710 0.571072890 0.305980000
0.252132890 0.508382340 0.325342490
0.128970870 0.656483070 0.324446340
0.440631050 0.566663160 0.344710390
0.148644210 0.567528610 0.312535210
0.625892060 0.349928680 0.363922120
0.323507910 0.473063990 0.374889770
0.460010650 0.465511330 0.382376810
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)
0.65991776 0.66216760 0.00168534
0.40992342 0.91219117 0.00166115
0.40998637 0.66214408 0.00172530
0.15995184 0.91221487 0.00170869
0.90991972 0.41211712 0.00170375
0.90992572 0.16217257 0.00166924
0.66000321 0.41213967 0.00167403
0.15990760 0.16212588 0.00165268
0.90991269 0.91220676 0.00172955
0.90989397 0.66216740 0.00170801
0.65989304 0.91216030 0.00171084
0.15994864 0.66214563 0.00168960
0.65998320 0.16213837 0.00167746
0.40998975 0.41212536 0.00173481
0.40995501 0.16213515 0.00171568
0.15994054 0.41211522 0.00171346
0.74329327 0.74541212 0.08026983
0.74329841 0.49541836 0.08028153
0.49321070 0.74555760 0.08028610
0.99349341 0.49546852 0.08032145
0.49325627 0.99538777 0.08029187
0.24331851 0.24550987 0.08030883
0.24337870 0.99541399 0.08022506
0.99346551 0.24548326 0.08029359
0.49301349 0.49559975 0.08035295
0.24324046 0.74523865 0.08036251
0.24317309 0.49551936 0.08045087
0.99356436 0.74510486 0.08037211
0.74329381 0.24544148 0.08026004
0.74331108 0.99534839 0.08028669
0.49305203 0.24550831 0.08032365
0.99352213 0.99502324 0.08037155
0.32695489 0.32837626 0.15815842
0.07709950 0.57796914 0.15805289
0.07707399 0.32826399 0.15788751
0.82691418 0.57775379 0.15764460
0.57709708 0.07833652 0.15773613
0.57690332 0.82791627 0.15774730
0.32684068 0.07803670 0.15768851
0.82676771 0.82827559 0.15767765
0.57707084 0.57759291 0.15781241
0.57700440 0.32826559 0.15776576
0.32660780 0.57825997 0.15825819
0.82683595 0.32795424 0.15780739
0.32679925 0.82816016 0.15770992
0.07657486 0.07819006 0.15762907
0.07742827 0.82714146 0.15828117
0.82680314 0.07842218 0.15770013
0.41313014 0.40896393 0.23730024
0.41122962 0.15932645 0.23682887
0.16040484 0.40843830 0.23681252
0.66078551 0.16041753 0.23747562
0.15990701 0.66091921 0.23755111
0.90919305 0.91188643 0.23680414
0.90808638 0.66139317 0.23638158
0.66013185 0.91069152 0.23694055
0.16068790 0.15977051 0.23684918
0.90999630 0.41031114 0.23689912
0.91075764 0.16046088 0.23702179
0.66100271 0.40999304 0.23795878
0.41081029 0.91021242 0.23697975
0.41189869 0.66109639 0.23707233
0.16094480 0.91135236 0.23691157
0.66047348 0.66049978 0.23704875
0.59352006 0.34213481 0.32096709
0.45070071 0.57107289 0.30598000
0.25213289 0.50838234 0.32534249
0.12897087 0.65648307 0.32444634
0.44063105 0.56666316 0.34471039
0.14864421 0.56752861 0.31253521
0.62589206 0.34992868 0.36392212
0.32350791 0.47306399 0.37488977
0.46001065 0.46551133 0.38237681
position of ions in cartesian coordinates (Angst):
10.98713366 6.35782618 0.04896319
9.60146462 8.75843653 0.04826042
8.21603926 6.35760035 0.05012413
6.83018641 8.75866409 0.04964157
12.37273800 3.95695744 0.04949805
10.98724967 1.55710580 0.04849545
9.60206397 3.95717396 0.04863461
2.67161590 1.55665750 0.04801434
15.14488144 8.75858622 0.05024760
13.75859347 6.35782425 0.04962181
12.37268136 8.75814013 0.04970403
5.44390486 6.35761523 0.04908696
8.21597268 1.55677743 0.04873426
6.83011073 3.95703656 0.05040042
5.44391761 1.55674651 0.04984464
4.05778425 3.95693920 0.04978015
12.37297124 7.15710145 2.33203222
10.98720058 4.75677731 2.33237213
9.60113757 7.15849828 2.33250490
13.76136527 4.75725893 2.33353190
10.98656359 9.55725170 2.33267253
4.05861911 2.35727190 2.33316526
8.21634163 9.55750345 2.33073154
12.37527542 2.35701640 2.33272250
8.21332254 4.75851894 2.33444705
6.82797475 7.15543587 2.33472479
5.44292169 4.75774707 2.33729187
15.14599819 7.15415128 2.33500370
9.60141551 2.35661525 2.33174779
13.75867765 9.55687359 2.33252204
6.82738071 2.35725692 2.33359582
16.53093977 9.55375165 2.33498743
5.44525279 3.15291654 4.59488367
4.05873677 5.54939161 4.59181776
2.67422619 3.15183858 4.58701308
12.37066241 5.54732392 4.57995596
6.83247138 0.75215093 4.58261512
10.98558026 7.94926803 4.58293964
4.05624198 0.74927220 4.58123165
13.75779332 7.95271805 4.58091614
9.59978277 5.54577923 4.58483124
8.21691289 3.15185394 4.58347595
6.82662222 5.55218403 4.59778223
10.98504403 3.14886450 4.58468540
8.21405375 7.95160975 4.58185366
1.28242032 0.75074469 4.57950477
5.44365584 7.94182866 4.59844985
9.60141203 0.75297340 4.58156924
6.84740269 3.92668197 6.89414447
5.44247919 1.52977868 6.88045003
4.04254908 3.92163512 6.87997503
8.21532842 1.54025472 6.89923968
5.43664472 6.34583971 6.90143285
15.13512714 8.75551056 6.87973157
13.73426100 6.35039046 6.86745518
12.36718691 8.74403759 6.88369461
2.66721014 1.53404233 6.88104009
12.36357568 3.93961726 6.88249097
10.98698442 1.54067095 6.88605483
9.60124559 3.93656301 6.91327665
9.60032816 8.73943749 6.88483346
8.23143315 6.34754091 6.88752314
6.83641397 8.75038267 6.88285267
10.98404939 6.34181254 6.88683808
8.47690365 3.28501976 9.32486831
8.16258654 5.48317702 8.88945719
5.61356336 4.88125144 9.45198424
5.06906735 6.30324595 9.42594892
8.02650012 5.44083684 10.01466846
4.79406917 5.44914649 9.07990186
8.87901366 3.35985288 10.57281557
6.20910551 4.54214102 10.89145226
7.68062978 4.46962388 11.10896883
--------------------------------------------------------------------------------------------------------
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 4603 (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) : 0.4229137E+04 (-0.2538710E+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] -14317.079285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012042 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66437944
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -406025.92457842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19056499
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00205983
eigenvalues EBANDS = 2481.75078430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.13698802 eV
energy without entropy = 4229.13492819 energy(sigma->0) = 4229.13630141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4330987E+04 (-0.3924328E+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] -14317.079285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012042 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66437944
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -406025.92457842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19056499
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00241386
eigenvalues EBANDS = -1849.23152062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.84979059 eV
energy without entropy = -101.84737673 energy(sigma->0) = -101.84898597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3229234E+03 (-0.3019627E+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] -14317.079285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012042 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66437944
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -406025.92457842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19056499
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00682698
eigenvalues EBANDS = -2172.16412356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.77315270 eV
energy without entropy = -424.77997968 energy(sigma->0) = -424.77542836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8594070E+01 (-0.8481580E+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] -14317.079285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012042 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66437944
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -406025.92457842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19056499
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00983570
eigenvalues EBANDS = -2180.76120269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.36722310 eV
energy without entropy = -433.37705880 energy(sigma->0) = -433.37050167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.3015282E+00 (-0.3006401E+00)
number of electron 674.0000010 magnetization 69.8013559
augmentation part 188.5161409 magnetization 54.4233721
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14317.079285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10034E+02 rms(broyden)= 0.10033E+02
rms(prec ) = 0.10104E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66437944
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -406025.92457842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19056499
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01000935
eigenvalues EBANDS = -2181.06290454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.66875131 eV
energy without entropy = -433.67876066 energy(sigma->0) = -433.67208776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9662
total energy-change (2. order) : 0.5394411E+02 (-0.1110557E+02)
number of electron 674.0000010 magnetization 66.9603530
augmentation part 199.1018983 magnetization 49.4758829
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.528442 electrons x Angstroem
Tr[quadrupol] -14306.283336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008170 eV
added-field ion interaction 1.133791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71752E+01 rms(broyden)= 0.71745E+01
rms(prec ) = 0.76106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.77795884
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405247.61911446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.25339859
PAW double counting = 52115.24045607 -50406.82459136
entropy T*S EENTRO = 0.01803209
eigenvalues EBANDS = -2823.17263426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.72464031 eV
energy without entropy = -379.74267240 energy(sigma->0) = -379.73065101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) :-0.3752711E+03 (-0.3929666E+02)
number of electron 674.0000009 magnetization 65.3648876
augmentation part 182.5953893 magnetization 48.1962761
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.049836 electrons x Angstroem
Tr[quadrupol] -14324.844341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.070769 eV
added-field ion interaction -103.232683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14737E+02 rms(broyden)= 0.14737E+02
rms(prec ) = 0.19347E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6248
1.0928 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1249.34888609
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -406038.06903371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.41765871
PAW double counting = 56290.35530148 -54617.32433140
entropy T*S EENTRO = -0.01901741
eigenvalues EBANDS = -2254.30710064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -754.99578271 eV
energy without entropy = -754.97676530 energy(sigma->0) = -754.98944357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10036
total energy-change (2. order) : 0.2607086E+03 (-0.1044611E+02)
number of electron 674.0000010 magnetization 62.5693985
augmentation part 196.2600854 magnetization 50.4245653
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.176152 electrons x Angstroem
Tr[quadrupol] -14321.780432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.138544 eV
added-field ion interaction 56.611780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89914E+01 rms(broyden)= 0.89911E+01
rms(prec ) = 0.10223E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
1.4509 0.3473 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.12557367
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405765.24362605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86673398
PAW double counting = 58374.44809802 -56726.15780227
entropy T*S EENTRO = -0.00182963
eigenvalues EBANDS = -2402.92621359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.28721171 eV
energy without entropy = -494.28538208 energy(sigma->0) = -494.28660183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) : 0.8147321E+02 (-0.7111931E+01)
number of electron 674.0000010 magnetization 60.4037720
augmentation part 200.8888071 magnetization 48.5719980
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.258056 electrons x Angstroem
Tr[quadrupol] -14300.212787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001948 eV
added-field ion interaction -5.173345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55624E+01 rms(broyden)= 0.55622E+01
rms(prec ) = 0.73062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
1.7257 0.6005 0.3785 0.1240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47704402
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405106.58100581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.70798116
PAW double counting = 61120.24862843 -59501.11848511
entropy T*S EENTRO = -0.01176351
eigenvalues EBANDS = -2894.13825895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81400561 eV
energy without entropy = -412.80224209 energy(sigma->0) = -412.81008444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) : 0.4077469E+02 (-0.3192939E+01)
number of electron 674.0000010 magnetization 58.2249245
augmentation part 200.4699711 magnetization 40.9266155
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.126282 electrons x Angstroem
Tr[quadrupol] -14319.989053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037111 eV
added-field ion interaction -36.020645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22939E+01 rms(broyden)= 0.22937E+01
rms(prec ) = 0.29346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7344
1.9571 0.6130 0.6130 0.3629 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.59458207
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405620.59313204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.52884318
PAW double counting = 61362.41320070 -59737.02791416
entropy T*S EENTRO = -0.00132228
eigenvalues EBANDS = -2316.55542742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.03931579 eV
energy without entropy = -372.03799350 energy(sigma->0) = -372.03887503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) :-0.1354550E+02 (-0.1373564E+01)
number of electron 674.0000011 magnetization 57.1730855
augmentation part 200.5611903 magnetization 41.1817214
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.560038 electrons x Angstroem
Tr[quadrupol] -14324.133836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009176 eV
added-field ion interaction 19.582040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38684E+01 rms(broyden)= 0.38681E+01
rms(prec ) = 0.50924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6884
2.1461 0.6362 0.4694 0.4694 0.1266 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.22520194
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405670.60501475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.32049041
PAW double counting = 61969.49128328 -60348.15250805
entropy T*S EENTRO = -0.00556554
eigenvalues EBANDS = -2330.46055712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58481565 eV
energy without entropy = -385.57925011 energy(sigma->0) = -385.58296047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9868
total energy-change (2. order) : 0.1282913E+02 (-0.4176167E+00)
number of electron 674.0000010 magnetization 56.1044609
augmentation part 200.8432709 magnetization 40.1650167
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.393268 electrons x Angstroem
Tr[quadrupol] -14319.368005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004525 eV
added-field ion interaction 7.883973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20757E+01 rms(broyden)= 0.20757E+01
rms(prec ) = 0.25286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6495
2.0956 0.5502 0.5502 0.4816 0.4816 0.1264 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.53178632
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405580.59595465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.39554604
PAW double counting = 62334.93454652 -60717.77314118
entropy T*S EENTRO = -0.00832234
eigenvalues EBANDS = -2391.84199691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.75568203 eV
energy without entropy = -372.74735969 energy(sigma->0) = -372.75290791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10230
total energy-change (2. order) : 0.8798690E+00 (-0.2037885E+00)
number of electron 674.0000010 magnetization 55.2138397
augmentation part 200.9262087 magnetization 39.2656574
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.425965 electrons x Angstroem
Tr[quadrupol] -14315.662418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005308 eV
added-field ion interaction 5.997622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14363E+01 rms(broyden)= 0.14362E+01
rms(prec ) = 0.15827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6297
2.1086 0.6469 0.6469 0.5048 0.1265 0.3641 0.3641 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.64465116
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405504.77274798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.30647955
PAW double counting = 62194.74707040 -60575.92222250
entropy T*S EENTRO = -0.01176849
eigenvalues EBANDS = -2466.46912937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.87581306 eV
energy without entropy = -371.86404457 energy(sigma->0) = -371.87189023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10233
total energy-change (2. order) :-0.2084142E+01 (-0.9107072E-01)
number of electron 674.0000010 magnetization 52.0359197
augmentation part 200.9011983 magnetization 35.8929393
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.480735 electrons x Angstroem
Tr[quadrupol] -14314.066242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006761 eV
added-field ion interaction 5.334450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11236E+01 rms(broyden)= 0.11235E+01
rms(prec ) = 0.11662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
2.1708 0.9110 0.9110 0.6317 0.4160 0.4160 0.1265 0.2863 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.98002656
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405476.77033277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.10022284
PAW double counting = 62207.57263189 -60588.64257964
entropy T*S EENTRO = -0.00827448
eigenvalues EBANDS = -2493.79350369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.95995511 eV
energy without entropy = -373.95168064 energy(sigma->0) = -373.95719695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.7727368E+01 (-0.1694657E+00)
number of electron 674.0000010 magnetization 50.0650827
augmentation part 200.8882853 magnetization 34.8227995
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.563052 electrons x Angstroem
Tr[quadrupol] -14311.484042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009275 eV
added-field ion interaction 28.087106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16714E+01 rms(broyden)= 0.16714E+01
rms(prec ) = 0.20731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6550
2.0080 0.9233 0.9233 0.5972 0.5972 0.4550 0.4550 0.1265 0.2550 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.73016929
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405423.84210623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.91290613
PAW double counting = 62378.16306558 -60760.33582097
entropy T*S EENTRO = -0.01266081
eigenvalues EBANDS = -2571.90473001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.68732285 eV
energy without entropy = -381.67466204 energy(sigma->0) = -381.68310258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10593
total energy-change (2. order) :-0.1632486E+01 (-0.1108632E+00)
number of electron 674.0000010 magnetization 48.0205776
augmentation part 200.5091348 magnetization 32.4130062
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.633292 electrons x Angstroem
Tr[quadrupol] -14312.365625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011733 eV
added-field ion interaction 20.253889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11864E+01 rms(broyden)= 0.11864E+01
rms(prec ) = 0.14387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6804
1.8087 1.8087 0.6989 0.6989 0.7152 0.4428 0.4428 0.1265 0.2743 0.2743
0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.89449364
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405472.09742828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96641862
PAW double counting = 62256.61100713 -60636.44643109
entropy T*S EENTRO = -0.00215626
eigenvalues EBANDS = -2518.84756702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31980909 eV
energy without entropy = -383.31765283 energy(sigma->0) = -383.31909033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) :-0.3964004E+01 (-0.1257240E+00)
number of electron 674.0000010 magnetization 44.9867816
augmentation part 200.1876939 magnetization 30.0302279
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.622880 electrons x Angstroem
Tr[quadrupol] -14313.772024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011351 eV
added-field ion interaction 14.345543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71477E+00 rms(broyden)= 0.71473E+00
rms(prec ) = 0.75987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
2.0125 2.0125 0.8013 0.8013 0.6401 0.6401 0.3881 0.3881 0.1265 0.2767
0.2306 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.98653014
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405516.64097400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.93649276
PAW double counting = 62092.85336894 -60470.38452799
entropy T*S EENTRO = -0.00426803
eigenvalues EBANDS = -2471.63228930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.28381330 eV
energy without entropy = -387.27954527 energy(sigma->0) = -387.28239062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10979
total energy-change (2. order) :-0.4655104E+01 (-0.9438793E-01)
number of electron 674.0000010 magnetization 42.3078940
augmentation part 200.2656267 magnetization 28.3840940
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.717377 electrons x Angstroem
Tr[quadrupol] -14314.203543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015056 eV
added-field ion interaction 35.785413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62155E+00 rms(broyden)= 0.62153E+00
rms(prec ) = 0.65203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7177
2.1131 2.1131 0.8315 0.8315 0.6834 0.6834 0.4131 0.4131 0.4135 0.1265
0.2596 0.2565 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.42269512
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405500.49620458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.46270439
PAW double counting = 62129.13666264 -60507.64973501
entropy T*S EENTRO = -0.01063134
eigenvalues EBANDS = -2509.40626290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.93891750 eV
energy without entropy = -391.92828616 energy(sigma->0) = -391.93537372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.3135901E+01 (-0.7434839E-01)
number of electron 674.0000010 magnetization 38.5771595
augmentation part 200.4347775 magnetization 25.7013212
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.763755 electrons x Angstroem
Tr[quadrupol] -14313.820558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017065 eV
added-field ion interaction 44.935242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64258E+00 rms(broyden)= 0.64257E+00
rms(prec ) = 0.68551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
2.2496 2.2496 1.0151 1.0151 0.6934 0.6934 0.5857 0.4103 0.4103 0.1265
0.3124 0.2725 0.2408 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.57051460
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405471.80558180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.20785700
PAW double counting = 62109.84581304 -60488.82474415
entropy T*S EENTRO = -0.01504545
eigenvalues EBANDS = -2547.65548629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.07481886 eV
energy without entropy = -395.05977341 energy(sigma->0) = -395.06980371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11956
total energy-change (2. order) :-0.3478126E+01 (-0.1374666E+00)
number of electron 674.0000010 magnetization 35.6431004
augmentation part 200.4830263 magnetization 24.3903328
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.804453 electrons x Angstroem
Tr[quadrupol] -14313.734381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018933 eV
added-field ion interaction 44.929500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64208E+00 rms(broyden)= 0.64206E+00
rms(prec ) = 0.67016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
2.2847 2.2847 1.1912 1.1912 0.6739 0.6739 0.5328 0.4109 0.4109 0.4053
0.1265 0.2668 0.2458 0.1925 0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.56290524
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405459.02431677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.99912210
PAW double counting = 62009.28055303 -60387.69805957
entropy T*S EENTRO = -0.01590926
eigenvalues EBANDS = -2562.25909331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.55294437 eV
energy without entropy = -398.53703511 energy(sigma->0) = -398.54764128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.2426356E+01 (-0.7132964E-01)
number of electron 674.0000010 magnetization 31.3063825
augmentation part 200.4112336 magnetization 20.9776113
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.806758 electrons x Angstroem
Tr[quadrupol] -14314.168386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019041 eV
added-field ion interaction 45.058253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55803E+00 rms(broyden)= 0.55802E+00
rms(prec ) = 0.58691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
2.6851 2.3109 1.4271 1.4271 0.6798 0.6798 0.6353 0.6353 0.4034 0.4034
0.1265 0.3645 0.2746 0.2409 0.1909 0.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.69154923
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405463.48867827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.28963754
PAW double counting = 61950.28225982 -60328.27554127
entropy T*S EENTRO = -0.00859783
eigenvalues EBANDS = -2559.07178388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.97930048 eV
energy without entropy = -400.97070266 energy(sigma->0) = -400.97643454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12221
total energy-change (2. order) :-0.3636903E+01 (-0.1193070E+00)
number of electron 674.0000010 magnetization 24.4197485
augmentation part 200.2481876 magnetization 15.4624290
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.751327 electrons x Angstroem
Tr[quadrupol] -14314.649867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016515 eV
added-field ion interaction 37.478973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55238E+00 rms(broyden)= 0.55237E+00
rms(prec ) = 0.57569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9869
6.2463 2.2565 1.4054 1.4054 0.6956 0.6956 0.8121 0.5658 0.5658 0.4001
0.4001 0.1265 0.3015 0.2663 0.2442 0.1913 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.11479593
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405478.78016508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42043132
PAW double counting = 61904.74957752 -60282.55600250
entropy T*S EENTRO = -0.01299055
eigenvalues EBANDS = -2537.15370412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.61620328 eV
energy without entropy = -404.60321274 energy(sigma->0) = -404.61187310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13428
total energy-change (2. order) :-0.4349164E+01 (-0.2328428E+00)
number of electron 674.0000010 magnetization 20.1822382
augmentation part 200.0785999 magnetization 14.1592987
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.546592 electrons x Angstroem
Tr[quadrupol] -14315.640632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008740 eV
added-field ion interaction 22.373550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67445E+00 rms(broyden)= 0.67442E+00
rms(prec ) = 0.72242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
7.6947 2.3823 1.4311 1.4311 0.7070 0.7070 0.7991 0.6023 0.6023 0.3972
0.3972 0.1265 0.3187 0.2594 0.2521 0.2205 0.1913 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.01714730
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405498.53970038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.08354602
PAW double counting = 61749.65843185 -60126.61526661
entropy T*S EENTRO = -0.02448215
eigenvalues EBANDS = -2504.14689776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.96536756 eV
energy without entropy = -408.94088542 energy(sigma->0) = -408.95720685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11914
total energy-change (2. order) :-0.1220347E+01 (-0.6528367E-01)
number of electron 674.0000010 magnetization 19.6885530
augmentation part 199.9777511 magnetization 15.3291127
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.360937 electrons x Angstroem
Tr[quadrupol] -14317.245116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003811 eV
added-field ion interaction 11.543450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58798E+00 rms(broyden)= 0.58797E+00
rms(prec ) = 0.60486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9851
7.6469 2.3739 1.4274 1.4274 0.7062 0.7062 0.8075 0.5991 0.5991 0.3975
0.3975 0.1265 0.3208 0.2567 0.2567 0.2275 0.1913 0.1876 0.0621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.19197599
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405524.99238073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17291588
PAW double counting = 61608.71376123 -59984.72221198
entropy T*S EENTRO = -0.02510272
eigenvalues EBANDS = -2468.12652690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18571506 eV
energy without entropy = -410.16061233 energy(sigma->0) = -410.17734748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10694
total energy-change (2. order) :-0.4833911E+00 (-0.3611415E-02)
number of electron 674.0000010 magnetization 19.8479739
augmentation part 199.9607214 magnetization 15.7183900
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.328491 electrons x Angstroem
Tr[quadrupol] -14317.418056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003157 eV
added-field ion interaction 8.545561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57825E+00 rms(broyden)= 0.57825E+00
rms(prec ) = 0.59350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9460
7.6280 2.3712 1.4251 1.4251 0.7059 0.7059 0.8101 0.5991 0.5991 0.3975
0.3975 0.1265 0.3214 0.2567 0.2567 0.2271 0.1914 0.1868 0.1970 0.0924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.19474178
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405529.57358989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71470874
PAW double counting = 61597.64769788 -59973.60305393
entropy T*S EENTRO = -0.02463708
eigenvalues EBANDS = -2460.62682786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.66910617 eV
energy without entropy = -410.64446910 energy(sigma->0) = -410.66089381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11020
total energy-change (2. order) :-0.3350192E-01 (-0.7379873E-03)
number of electron 674.0000010 magnetization 18.0919504
augmentation part 199.9633726 magnetization 13.8839127
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.335119 electrons x Angstroem
Tr[quadrupol] -14317.248767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003286 eV
added-field ion interaction 7.718111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57673E+00 rms(broyden)= 0.57673E+00
rms(prec ) = 0.59245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9622
7.9330 2.3794 1.4381 1.4381 0.7059 0.7059 0.8025 0.5301 0.5301 0.5974
0.5974 0.3979 0.3979 0.1265 0.3226 0.2594 0.2594 0.2342 0.1914 0.1884
0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.36716318
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405528.20718212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67985212
PAW double counting = 61600.24031792 -59976.19941561
entropy T*S EENTRO = -0.02506602
eigenvalues EBANDS = -2461.16013174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.70260809 eV
energy without entropy = -410.67754207 energy(sigma->0) = -410.69425275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12248
total energy-change (2. order) :-0.4348132E+00 (-0.5123475E-02)
number of electron 674.0000010 magnetization 12.5512830
augmentation part 199.9385958 magnetization 9.0865966
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.237265 electrons x Angstroem
Tr[quadrupol] -14317.955268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001647 eV
added-field ion interaction 1.924885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58731E+00 rms(broyden)= 0.58731E+00
rms(prec ) = 0.60762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
9.0541 2.3723 1.4652 1.4652 1.2016 1.2016 0.7009 0.7009 0.7967 0.5941
0.5941 0.3987 0.3987 0.1265 0.3440 0.2781 0.2781 0.2629 0.2415 0.1913
0.1934 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.57557611
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405540.26870405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30574314
PAW double counting = 61580.34885105 -59956.28554680
entropy T*S EENTRO = -0.02107791
eigenvalues EBANDS = -2443.39411703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.13742131 eV
energy without entropy = -411.11634340 energy(sigma->0) = -411.13039534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15024
total energy-change (2. order) :-0.7000896E+00 (-0.2548870E-01)
number of electron 674.0000010 magnetization 5.6202514
augmentation part 199.9146592 magnetization 3.7026698
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.019684 electrons x Angstroem
Tr[quadrupol] -14320.454449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.159693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53077E+00 rms(broyden)= 0.53077E+00
rms(prec ) = 0.55697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
12.1154 2.1370 1.8450 1.8450 1.3615 1.3615 0.6989 0.6989 0.7962 0.6079
0.6079 0.4009 0.4009 0.3773 0.3773 0.1265 0.3228 0.2611 0.2611 0.2384
0.1913 0.1921 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81201896
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405570.08818442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75136291
PAW double counting = 61534.17907273 -59910.08021999
entropy T*S EENTRO = 0.00097117
eigenvalues EBANDS = -2412.01438645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83751093 eV
energy without entropy = -411.83848210 energy(sigma->0) = -411.83783465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15101
total energy-change (2. order) : 0.7719766E-01 (-0.1706040E-01)
number of electron 674.0000010 magnetization 5.0784889
augmentation part 199.9049843 magnetization 4.3271228
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.232249 electrons x Angstroem
Tr[quadrupol] -14324.072028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001578 eV
added-field ion interaction -1.884190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47115E+00 rms(broyden)= 0.47114E+00
rms(prec ) = 0.50936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
13.6893 2.0473 2.0473 2.0030 1.1295 1.1295 0.7034 0.7034 0.7696 0.7696
0.7165 0.4643 0.4643 0.3981 0.3981 0.1265 0.3421 0.2773 0.2773 0.2452
0.2379 0.1915 0.1915 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76657010
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405614.97916105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77289441
PAW double counting = 61550.38784449 -59926.97728622
entropy T*S EENTRO = 0.00162492
eigenvalues EBANDS = -2364.33465409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76031327 eV
energy without entropy = -411.76193819 energy(sigma->0) = -411.76085491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12956
total energy-change (2. order) :-0.1185895E+00 (-0.6376369E-02)
number of electron 674.0000010 magnetization 5.3604578
augmentation part 199.9080224 magnetization 4.6821980
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.267257 electrons x Angstroem
Tr[quadrupol] -14324.605768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002090 eV
added-field ion interaction -2.168204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44352E+00 rms(broyden)= 0.44352E+00
rms(prec ) = 0.48165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
15.2346 2.0974 2.0974 2.0097 1.1588 1.1588 0.9506 0.9506 0.6961 0.6961
0.6401 0.5145 0.5145 0.3981 0.3981 0.3622 0.1265 0.2963 0.2680 0.2531
0.2390 0.1922 0.1902 0.1880 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48204392
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405619.80780337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59695406
PAW double counting = 61593.34054805 -59970.46736342
entropy T*S EENTRO = -0.00063017
eigenvalues EBANDS = -2358.62450597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87890272 eV
energy without entropy = -411.87827256 energy(sigma->0) = -411.87869267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12647
total energy-change (2. order) :-0.3294058E+00 (-0.5527169E-02)
number of electron 674.0000010 magnetization 4.2456314
augmentation part 199.9081343 magnetization 3.4209453
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.306317 electrons x Angstroem
Tr[quadrupol] -14324.656717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002745 eV
added-field ion interaction -2.485094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35395E+00 rms(broyden)= 0.35394E+00
rms(prec ) = 0.38012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
17.9719 2.1138 2.1138 2.0748 1.2796 1.2796 1.0886 1.0886 0.6924 0.6924
0.5764 0.5764 0.6054 0.3993 0.3993 0.4294 0.1265 0.3276 0.2934 0.2666
0.2549 0.2387 0.1914 0.1920 0.1723 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16449872
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405615.38610326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16544863
PAW double counting = 61609.28070682 -59986.66846886
entropy T*S EENTRO = 0.00245119
eigenvalues EBANDS = -2362.36869594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20830852 eV
energy without entropy = -412.21075971 energy(sigma->0) = -412.20912558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12609
total energy-change (2. order) :-0.6086011E+00 (-0.5278098E-02)
number of electron 674.0000010 magnetization 3.7725419
augmentation part 199.9665107 magnetization 3.0784802
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.303258 electrons x Angstroem
Tr[quadrupol] -14324.433417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002691 eV
added-field ion interaction -14.222835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31673E+00 rms(broyden)= 0.31672E+00
rms(prec ) = 0.35333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
20.3224 2.2554 2.2554 2.0251 1.3124 1.3124 1.2791 1.2791 0.6966 0.6966
0.6437 0.6437 0.5543 0.4862 0.3997 0.3997 0.1265 0.3748 0.3255 0.2715
0.2715 0.2488 0.2382 0.1915 0.1919 0.1723 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.42681265
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405605.15654491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36163170
PAW double counting = 61604.16964919 -59981.82480383
entropy T*S EENTRO = 0.00231329
eigenvalues EBANDS = -2360.39782191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81690965 eV
energy without entropy = -412.81922294 energy(sigma->0) = -412.81768075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11909
total energy-change (2. order) :-0.3614941E+00 (-0.3341082E-02)
number of electron 674.0000010 magnetization 3.7915084
augmentation part 200.0039875 magnetization 3.1625852
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.313371 electrons x Angstroem
Tr[quadrupol] -14324.404986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002873 eV
added-field ion interaction -9.087217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23726E+00 rms(broyden)= 0.23725E+00
rms(prec ) = 0.26512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
21.0525 2.4014 2.4014 1.9326 1.4019 1.4019 1.2304 1.2304 0.6984 0.6984
0.6836 0.6836 0.5728 0.4472 0.4472 0.3992 0.3992 0.3513 0.1265 0.2932
0.2697 0.2503 0.2503 0.2386 0.1915 0.1919 0.1722 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.56224768
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405586.98136612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76427361
PAW double counting = 61636.63031616 -60014.75501295
entropy T*S EENTRO = 0.00382704
eigenvalues EBANDS = -2383.00454335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.17840375 eV
energy without entropy = -413.18223080 energy(sigma->0) = -413.17967943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10672
total energy-change (2. order) :-0.3176600E+00 (-0.1209092E-02)
number of electron 674.0000010 magnetization 3.7319057
augmentation part 200.0179154 magnetization 3.1119177
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.247025 electrons x Angstroem
Tr[quadrupol] -14323.754016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001785 eV
added-field ion interaction -13.059550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22529E+00 rms(broyden)= 0.22529E+00
rms(prec ) = 0.26303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
21.5898 2.5617 2.5617 1.8569 1.4780 1.4780 1.1619 1.1619 0.6986 0.6986
0.7441 0.7441 0.5873 0.4970 0.4970 0.3986 0.3986 0.3675 0.1265 0.3064
0.2690 0.2605 0.2605 0.2387 0.1931 0.1912 0.1899 0.1723 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.59100202
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405575.16796620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35866735
PAW double counting = 61656.81118052 -60035.12545963
entropy T*S EENTRO = 0.00488575
eigenvalues EBANDS = -2390.57022774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.49606376 eV
energy without entropy = -413.50094950 energy(sigma->0) = -413.49769234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10577
total energy-change (2. order) :-0.8429939E-01 (-0.8561675E-03)
number of electron 674.0000010 magnetization 3.2680863
augmentation part 200.0379441 magnetization 2.6459797
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.191675 electrons x Angstroem
Tr[quadrupol] -14323.135709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001075 eV
added-field ion interaction -12.420892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18975E+00 rms(broyden)= 0.18975E+00
rms(prec ) = 0.22094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
22.1688 2.6358 2.6358 1.9046 1.4998 1.4998 1.1412 1.1412 0.8085 0.8085
0.6963 0.6963 0.5789 0.5336 0.5336 0.3990 0.3990 0.3912 0.1265 0.3268
0.3116 0.2668 0.2668 0.2483 0.2384 0.1914 0.1919 0.1729 0.1649 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.23037050
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405559.33728709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18033026
PAW double counting = 61675.52042790 -60053.98701808
entropy T*S EENTRO = 0.00373701
eigenvalues EBANDS = -2406.79277782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58036315 eV
energy without entropy = -413.58410016 energy(sigma->0) = -413.58160882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10677
total energy-change (2. order) :-0.1052099E+00 (-0.6266772E-03)
number of electron 674.0000010 magnetization 2.4304980
augmentation part 200.0608480 magnetization 1.8955618
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.155622 electrons x Angstroem
Tr[quadrupol] -14322.535954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000709 eV
added-field ion interaction -11.013245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14900E+00 rms(broyden)= 0.14899E+00
rms(prec ) = 0.16893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
22.8302 2.7071 2.7071 2.0546 1.5003 1.5003 1.1761 1.1761 0.9279 0.9279
0.6942 0.6942 0.5834 0.5834 0.5221 0.4723 0.3993 0.3993 0.3887 0.1265
0.3214 0.2833 0.2706 0.2513 0.2513 0.2386 0.1915 0.1919 0.1724 0.1638
0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.63838436
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405542.09706105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97558982
PAW double counting = 61685.46418253 -60064.02591256
entropy T*S EENTRO = 0.00283219
eigenvalues EBANDS = -2425.24544252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68557306 eV
energy without entropy = -413.68840525 energy(sigma->0) = -413.68651712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11230
total energy-change (2. order) :-0.1514688E+00 (-0.7760721E-03)
number of electron 674.0000010 magnetization 2.1181929
augmentation part 200.0873410 magnetization 1.7515815
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.118121 electrons x Angstroem
Tr[quadrupol] -14321.894326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction -8.359358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11077E+00 rms(broyden)= 0.11076E+00
rms(prec ) = 0.12505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
22.9615 2.8500 2.8500 2.1547 1.4598 1.4598 1.2109 1.2109 1.0193 1.0193
0.6954 0.6954 0.6279 0.6279 0.5377 0.4920 0.4920 0.3991 0.3991 0.3581
0.1265 0.3037 0.2793 0.2624 0.2624 0.2427 0.2388 0.1915 0.1919 0.1723
0.1638 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.29257127
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405519.71849933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70388283
PAW double counting = 61694.26108782 -60072.91920638
entropy T*S EENTRO = 0.00068016
eigenvalues EBANDS = -2450.05941239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.83704185 eV
energy without entropy = -413.83772201 energy(sigma->0) = -413.83726857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10715
total energy-change (2. order) :-0.1026982E+00 (-0.4238229E-03)
number of electron 674.0000010 magnetization 1.9197224
augmentation part 200.1017861 magnetization 1.6170666
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.072763 electrons x Angstroem
Tr[quadrupol] -14321.313368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -4.932302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10458E+00 rms(broyden)= 0.10458E+00
rms(prec ) = 0.12328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
23.1296 3.0548 3.0548 2.2074 1.4183 1.4183 1.2620 1.2620 1.1383 1.1383
0.6963 0.6963 0.6821 0.6821 0.5578 0.5262 0.5262 0.3990 0.3990 0.3728
0.1265 0.3076 0.3027 0.2679 0.2679 0.2465 0.2387 0.2240 0.1915 0.1919
0.1723 0.1637 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71988115
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405501.25948316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52839533
PAW double counting = 61702.22948426 -60080.93679523
entropy T*S EENTRO = 0.00004192
eigenvalues EBANDS = -2471.82311852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93974006 eV
energy without entropy = -413.93978199 energy(sigma->0) = -413.93975404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.5975252E-01 (-0.4980434E-03)
number of electron 674.0000010 magnetization 1.5211802
augmentation part 200.1182325 magnetization 1.2481483
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.015926 electrons x Angstroem
Tr[quadrupol] -14320.556525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.032054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10466E+00 rms(broyden)= 0.10466E+00
rms(prec ) = 0.12803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4431
23.4783 3.3079 3.3079 2.2631 1.4678 1.4678 1.2857 1.2857 1.1914 1.1914
0.6962 0.6962 0.7293 0.7293 0.5411 0.5411 0.5341 0.3990 0.3990 0.4255
0.3520 0.1265 0.3072 0.2715 0.2715 0.2522 0.2461 0.2380 0.1914 0.1919
0.1766 0.1721 0.1638 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62027679
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405479.95048714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39834931
PAW double counting = 61709.48300575 -60088.21977709
entropy T*S EENTRO = -0.00097955
eigenvalues EBANDS = -2496.93173483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99949259 eV
energy without entropy = -413.99851304 energy(sigma->0) = -413.99916607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12070
total energy-change (2. order) :-0.7029700E-01 (-0.7903299E-03)
number of electron 674.0000010 magnetization 0.8627492
augmentation part 200.1428524 magnetization 0.6561910
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.065749 electrons x Angstroem
Tr[quadrupol] -14319.277212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 3.868289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75905E-01 rms(broyden)= 0.75901E-01
rms(prec ) = 0.94773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
23.9151 3.5122 3.5122 2.3137 1.6025 1.6025 1.2696 1.2696 1.2187 1.2187
0.6959 0.6959 0.8072 0.8072 0.5684 0.5684 0.5056 0.5056 0.3991 0.3991
0.3978 0.1265 0.3347 0.3090 0.2703 0.2703 0.2544 0.2428 0.2382 0.1915
0.1919 0.1725 0.1636 0.1669 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52050009
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405446.48409229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22004694
PAW double counting = 61718.03739102 -60096.80677577
entropy T*S EENTRO = -0.00162896
eigenvalues EBANDS = -2535.15708479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06978959 eV
energy without entropy = -414.06816063 energy(sigma->0) = -414.06924660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12209
total energy-change (2. order) :-0.9350368E-01 (-0.8192448E-03)
number of electron 674.0000010 magnetization 0.3205942
augmentation part 200.1702578 magnetization 0.2336022
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.141460 electrons x Angstroem
Tr[quadrupol] -14317.826759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000585 eV
added-field ion interaction 7.478590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43383E-01 rms(broyden)= 0.43374E-01
rms(prec ) = 0.47970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
24.3149 4.7471 2.8809 2.3750 1.7289 1.7289 1.4390 1.4390 1.2545 1.2545
0.8804 0.8804 0.6959 0.6959 0.5825 0.5825 0.5271 0.5271 0.4840 0.3991
0.3991 0.3612 0.1265 0.3165 0.3056 0.2690 0.2690 0.2543 0.2423 0.2379
0.1915 0.1919 0.1724 0.1696 0.1636 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.13034255
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405410.30161446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01096781
PAW double counting = 61727.92281376 -60106.75984664
entropy T*S EENTRO = -0.00238017
eigenvalues EBANDS = -2574.76543030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16329327 eV
energy without entropy = -414.16091310 energy(sigma->0) = -414.16249988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12558
total energy-change (2. order) :-0.1189444E+00 (-0.1065770E-02)
number of electron 674.0000010 magnetization 0.3592300
augmentation part 200.1870881 magnetization 0.3605797
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.234402 electrons x Angstroem
Tr[quadrupol] -14315.940013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001607 eV
added-field ion interaction 10.294107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42989E-01 rms(broyden)= 0.42982E-01
rms(prec ) = 0.46060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
24.4554 5.5581 2.6569 2.6569 2.4578 1.5386 1.5386 1.2589 1.2589 1.2340
0.8982 0.8982 0.6960 0.6960 0.6042 0.5512 0.5512 0.5577 0.5577 0.3991
0.3991 0.4143 0.3526 0.1265 0.3069 0.2932 0.2677 0.2677 0.2545 0.2425
0.2380 0.1915 0.1919 0.1724 0.1693 0.1636 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.94483756
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405368.46379612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78181517
PAW double counting = 61739.91883228 -60118.81735095
entropy T*S EENTRO = -0.00244335
eigenvalues EBANDS = -2619.24598645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28223768 eV
energy without entropy = -414.27979433 energy(sigma->0) = -414.28142323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.4442839E-01 (-0.3781352E-03)
number of electron 674.0000010 magnetization 0.4931580
augmentation part 200.1845594 magnetization 0.4665039
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.264274 electrons x Angstroem
Tr[quadrupol] -14315.077058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002043 eV
added-field ion interaction 9.240496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37096E-01 rms(broyden)= 0.37095E-01
rms(prec ) = 0.40923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4945
24.4641 5.8092 2.9840 2.9840 2.4386 1.5516 1.5516 1.2592 1.2592 1.1067
1.1067 0.6960 0.6960 0.8130 0.8130 0.5735 0.5735 0.5289 0.5289 0.5359
0.3991 0.3991 0.3679 0.1265 0.3227 0.3075 0.2749 0.2652 0.2652 0.2532
0.2422 0.2379 0.1915 0.1919 0.1724 0.1694 0.1636 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.89079023
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405354.41764773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71682833
PAW double counting = 61742.94623663 -60121.84276821
entropy T*S EENTRO = -0.00228403
eigenvalues EBANDS = -2632.21967547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32666607 eV
energy without entropy = -414.32438204 energy(sigma->0) = -414.32590473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11142
total energy-change (2. order) :-0.4279127E-01 (-0.2939867E-03)
number of electron 674.0000010 magnetization 0.4255567
augmentation part 200.1760214 magnetization 0.3543236
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.263605 electrons x Angstroem
Tr[quadrupol] -14314.731325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002033 eV
added-field ion interaction 7.644099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27975E-01 rms(broyden)= 0.27974E-01
rms(prec ) = 0.31486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
24.4264 6.4117 3.0384 3.0384 2.5427 1.6005 1.6005 1.2559 1.2559 1.2603
1.2603 0.8511 0.8511 0.6959 0.6959 0.6133 0.5788 0.5788 0.5341 0.5341
0.3991 0.3991 0.4264 0.3580 0.1265 0.3159 0.3087 0.2697 0.2697 0.2552
0.2484 0.2379 0.2420 0.1915 0.1919 0.1724 0.1694 0.1636 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.29440379
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405351.62284402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68561765
PAW double counting = 61742.10710096 -60120.97852455
entropy T*S EENTRO = -0.00217439
eigenvalues EBANDS = -2633.45489097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36945734 eV
energy without entropy = -414.36728295 energy(sigma->0) = -414.36873255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.5977559E-01 (-0.2958571E-03)
number of electron 674.0000010 magnetization 0.1847583
augmentation part 200.1698673 magnetization 0.1162585
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.258592 electrons x Angstroem
Tr[quadrupol] -14314.493090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001956 eV
added-field ion interaction 6.727184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20731E-01 rms(broyden)= 0.20730E-01
rms(prec ) = 0.23100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
24.5716 7.7736 3.1454 3.1454 2.4400 1.6031 1.6031 1.2583 1.2583 1.4150
1.4150 0.9153 0.9153 0.6959 0.6959 0.6625 0.6625 0.5708 0.5708 0.5272
0.5272 0.3991 0.3991 0.3853 0.3564 0.1265 0.3146 0.3027 0.2692 0.2692
0.2563 0.2463 0.2378 0.2423 0.1915 0.1919 0.1724 0.1694 0.1636 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.37756562
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405349.57617395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63743779
PAW double counting = 61742.62481668 -60121.48821459
entropy T*S EENTRO = -0.00213048
eigenvalues EBANDS = -2634.60438818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42923294 eV
energy without entropy = -414.42710246 energy(sigma->0) = -414.42852278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11938
total energy-change (2. order) :-0.6073601E-01 (-0.3855821E-03)
number of electron 674.0000010 magnetization -0.0787615
augmentation part 200.1678050 magnetization -0.1018150
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.255324 electrons x Angstroem
Tr[quadrupol] -14314.289650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001907 eV
added-field ion interaction 6.642159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17612E-01 rms(broyden)= 0.17611E-01
rms(prec ) = 0.18980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
24.8476 8.9920 3.3617 3.3617 2.2318 1.8027 1.5894 1.5894 1.2600 1.2600
1.2103 0.9589 0.9589 0.6959 0.6959 0.7782 0.7511 0.5698 0.5698 0.5242
0.5242 0.3991 0.3991 0.4254 0.1265 0.3587 0.3394 0.3085 0.3022 0.2693
0.2693 0.2555 0.2462 0.2378 0.2419 0.1915 0.1919 0.1724 0.1694 0.1636
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.29259004
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405346.47543280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58038064
PAW double counting = 61742.88597546 -60121.75505976
entropy T*S EENTRO = -0.00212353
eigenvalues EBANDS = -2637.61815317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48996895 eV
energy without entropy = -414.48784541 energy(sigma->0) = -414.48926110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11770
total energy-change (2. order) :-0.3838681E-01 (-0.2978943E-03)
number of electron 674.0000010 magnetization -0.1716856
augmentation part 200.1687378 magnetization -0.1412348
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.249225 electrons x Angstroem
Tr[quadrupol] -14314.130895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001817 eV
added-field ion interaction 6.483485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15993E-01 rms(broyden)= 0.15992E-01
rms(prec ) = 0.17398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5674
25.0243 9.7768 3.5163 3.5163 2.1623 1.5819 1.5819 1.6090 1.6090 1.2593
1.2593 0.9939 0.9939 0.6959 0.6959 0.8005 0.8005 0.5768 0.5768 0.5901
0.5178 0.5178 0.3991 0.3991 0.4053 0.3594 0.1265 0.3200 0.3053 0.2880
0.2692 0.2692 0.2550 0.2378 0.2456 0.2420 0.1915 0.1919 0.1724 0.1694
0.1636 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.13400545
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405343.89980756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54178942
PAW double counting = 61741.38580079 -60120.25860189
entropy T*S EENTRO = -0.00219559
eigenvalues EBANDS = -2640.03120055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52835576 eV
energy without entropy = -414.52616017 energy(sigma->0) = -414.52762390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10991
total energy-change (2. order) :-0.2897020E-01 (-0.7735583E-04)
number of electron 674.0000010 magnetization -0.1911908
augmentation part 200.1680019 magnetization -0.1409091
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.241565 electrons x Angstroem
Tr[quadrupol] -14314.117631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001707 eV
added-field ion interaction 6.284213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15874E-01 rms(broyden)= 0.15873E-01
rms(prec ) = 0.17917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
25.0855 10.4133 3.6330 3.6330 2.0565 1.8770 1.8770 1.5651 1.5651 1.2585
1.2585 1.0356 1.0356 0.6959 0.6959 0.8059 0.8059 0.6213 0.5934 0.5934
0.5291 0.5291 0.3991 0.3991 0.4349 0.1265 0.3593 0.3593 0.3141 0.3040
0.2719 0.2719 0.2661 0.2559 0.2377 0.2450 0.2421 0.1915 0.1919 0.1724
0.1636 0.1694 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.93484378
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405344.25073059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51799236
PAW double counting = 61740.08045917 -60118.95189619
entropy T*S EENTRO = -0.00207651
eigenvalues EBANDS = -2639.48777217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55732596 eV
energy without entropy = -414.55524946 energy(sigma->0) = -414.55663379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11234
total energy-change (2. order) :-0.3491483E-01 (-0.6406632E-04)
number of electron 674.0000010 magnetization -0.1486695
augmentation part 200.1661404 magnetization -0.0941507
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.232161 electrons x Angstroem
Tr[quadrupol] -14314.496804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001577 eV
added-field ion interaction 12.966436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13797E-01 rms(broyden)= 0.13796E-01
rms(prec ) = 0.16317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
25.0896 10.9537 3.7023 3.7023 2.2590 2.2590 1.7314 1.5709 1.5709 1.2588
1.2588 1.0926 1.0926 0.8514 0.8514 0.6959 0.6959 0.6307 0.6307 0.5775
0.5775 0.5218 0.5218 0.3991 0.3991 0.4086 0.1265 0.3611 0.3266 0.3077
0.3003 0.2695 0.2695 0.2571 0.2541 0.2378 0.2451 0.2419 0.1915 0.1919
0.1724 0.1636 0.1694 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.61719711
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405345.84956391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49378563
PAW double counting = 61738.72594953 -60117.58997117
entropy T*S EENTRO = -0.00208408
eigenvalues EBANDS = -2644.58940807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59224079 eV
energy without entropy = -414.59015671 energy(sigma->0) = -414.59154610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.3203312E-01 (-0.4880595E-04)
number of electron 674.0000010 magnetization -0.0902514
augmentation part 200.1632065 magnetization -0.0459866
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.221631 electrons x Angstroem
Tr[quadrupol] -14314.662247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001437 eV
added-field ion interaction 14.362100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88556E-02 rms(broyden)= 0.88551E-02
rms(prec ) = 0.10303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5971
25.2390 10.8543 3.1197 2.6384 1.9053 1.9053 1.7016 1.7016 1.2180 1.2180
0.9731 0.9731 0.9188 0.9188 0.6714 0.6714 0.7115 0.5372 0.5372 0.4871
0.1036 0.3465 0.3465 0.3620 0.3620 0.1641 0.1665 0.1695 0.1721 0.1919
0.1919 0.3150 0.3032 0.2961 0.2699 0.2367 0.2510 0.2459 0.2459 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.01300116
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405348.52747538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47710939
PAW double counting = 61736.27251545 -60115.11416547
entropy T*S EENTRO = -0.00203307
eigenvalues EBANDS = -2643.34508017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62427391 eV
energy without entropy = -414.62224085 energy(sigma->0) = -414.62359622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11046
total energy-change (2. order) :-0.1762710E-01 (-0.2838416E-04)
number of electron 674.0000010 magnetization -0.0497332
augmentation part 200.1610815 magnetization -0.0207511
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.211241 electrons x Angstroem
Tr[quadrupol] -14314.660989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001305 eV
added-field ion interaction 11.797994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45886E-02 rms(broyden)= 0.45876E-02
rms(prec ) = 0.51296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
25.1822 11.3626 3.5119 2.6424 1.8776 1.8776 1.6988 1.6988 1.2035 1.2035
1.1133 1.1133 0.9079 0.9079 0.8210 0.6716 0.6716 0.5706 0.5390 0.5390
0.1011 0.3988 0.3516 0.3516 0.3574 0.1640 0.1665 0.1695 0.1720 0.1918
0.1918 0.3233 0.3129 0.3035 0.2846 0.2697 0.2365 0.2498 0.2455 0.2455
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.44902617
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405351.78724769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47412405
PAW double counting = 61732.94044691 -60111.75434113
entropy T*S EENTRO = -0.00196867
eigenvalues EBANDS = -2637.56379482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64190102 eV
energy without entropy = -414.63993234 energy(sigma->0) = -414.64124479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9492
total energy-change (2. order) :-0.6209425E-02 (-0.1049558E-04)
number of electron 674.0000010 magnetization -0.0259210
augmentation part 200.1601886 magnetization -0.0087415
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.206544 electrons x Angstroem
Tr[quadrupol] -14314.634690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001248 eV
added-field ion interaction 10.303170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32256E-02 rms(broyden)= 0.32252E-02
rms(prec ) = 0.40058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5879
25.1099 11.6117 3.6948 2.6422 1.9557 1.9557 1.7043 1.7043 1.1964 1.1964
1.1611 1.1611 0.9138 0.9138 0.9338 0.6718 0.6718 0.5835 0.5383 0.5383
0.5339 0.1011 0.3998 0.3481 0.3481 0.3392 0.3260 0.1640 0.1665 0.1695
0.1719 0.1917 0.1917 0.3081 0.3039 0.2824 0.2698 0.2366 0.2484 0.2458
0.2458 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.95425923
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405353.06068119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47249980
PAW double counting = 61732.59863898 -60111.40909305
entropy T*S EENTRO = -0.00196474
eigenvalues EBANDS = -2634.80362365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64811044 eV
energy without entropy = -414.64614570 energy(sigma->0) = -414.64745553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8228
total energy-change (2. order) :-0.2006893E-02 (-0.4068576E-05)
number of electron 674.0000010 magnetization 0.0020589
augmentation part 200.1601217 magnetization 0.0120322
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.204051 electrons x Angstroem
Tr[quadrupol] -14314.629780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001218 eV
added-field ion interaction 9.570001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25294E-02 rms(broyden)= 0.25292E-02
rms(prec ) = 0.33632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5902
25.0277 11.8446 3.8582 2.6405 2.1917 2.1917 1.7522 1.7522 1.1861 1.1861
1.2854 1.2854 0.9813 0.9125 0.9125 0.6712 0.6712 0.6769 0.6158 0.5420
0.5420 0.1013 0.4139 0.3487 0.3487 0.3634 0.3444 0.1641 0.1665 0.1695
0.1718 0.1917 0.1917 0.3129 0.3016 0.3016 0.2725 0.2676 0.2366 0.2482
0.2456 0.2456 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.22112090
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405353.78149803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47196007
PAW double counting = 61732.47689051 -60111.28727878
entropy T*S EENTRO = -0.00195565
eigenvalues EBANDS = -2633.35121053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65011734 eV
energy without entropy = -414.64816168 energy(sigma->0) = -414.64946545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7962
total energy-change (2. order) :-0.1654618E-02 (-0.3761979E-05)
number of electron 674.0000010 magnetization 0.0044968
augmentation part 200.1605068 magnetization 0.0059732
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.201320 electrons x Angstroem
Tr[quadrupol] -14314.635012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001186 eV
added-field ion interaction 8.841243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15208E-02 rms(broyden)= 0.15204E-02
rms(prec ) = 0.19778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
24.9946 11.9842 4.0986 2.6400 2.3149 2.3149 1.7852 1.7852 1.1847 1.1847
1.3366 1.3366 1.0948 0.9257 0.9257 0.6745 0.6745 0.7218 0.7218 0.5576
0.5358 0.5358 0.1008 0.4017 0.3475 0.3475 0.3603 0.3315 0.1640 0.1665
0.1695 0.1718 0.1917 0.1917 0.3139 0.3040 0.2969 0.2726 0.2675 0.2365
0.2482 0.2456 0.2456 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.49239521
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405354.63939260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47114675
PAW double counting = 61732.42760890 -60111.23983421
entropy T*S EENTRO = -0.00193674
eigenvalues EBANDS = -2631.76361342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65177195 eV
energy without entropy = -414.64983521 energy(sigma->0) = -414.65112637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7140
total energy-change (2. order) :-0.7441811E-03 (-0.1658889E-05)
number of electron 674.0000010 magnetization -0.0028618
augmentation part 200.1606114 magnetization -0.0026816
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.198740 electrons x Angstroem
Tr[quadrupol] -14314.665480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001156 eV
added-field ion interaction 8.727942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15537E-02 rms(broyden)= 0.15534E-02
rms(prec ) = 0.20699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
18.5054 10.8278 3.9096 2.2885 2.2241 2.2241 1.5493 1.5493 1.6250 1.1245
1.1245 0.9774 0.6830 0.6830 0.6175 0.6175 0.6225 0.5956 0.5956 0.1226
0.4227 0.4108 0.3643 0.3643 0.3545 0.1637 0.1665 0.1741 0.1694 0.1919
0.2118 0.3168 0.3018 0.2970 0.2672 0.2413 0.2456 0.2456 0.2472 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.37912413
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405355.31514099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47107109
PAW double counting = 61732.62529828 -60111.44073251
entropy T*S EENTRO = -0.00192836
eigenvalues EBANDS = -2630.97206195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65251613 eV
energy without entropy = -414.65058778 energy(sigma->0) = -414.65187335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6662
total energy-change (2. order) :-0.4013541E-03 (-0.8655644E-06)
number of electron 674.0000010 magnetization -0.0007820
augmentation part 200.1606862 magnetization 0.0010935
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.196795 electrons x Angstroem
Tr[quadrupol] -14314.720854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001133 eV
added-field ion interaction 9.229715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10077E-02 rms(broyden)= 0.10073E-02
rms(prec ) = 0.13828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
18.9621 11.2621 4.0675 2.3011 2.3011 2.3445 1.5400 1.5400 1.5972 1.1447
1.1447 1.0152 0.7201 0.7201 0.6124 0.6124 0.6420 0.6420 0.6180 0.5364
0.4125 0.1231 0.3737 0.3695 0.3624 0.1637 0.1665 0.1745 0.1694 0.1918
0.2122 0.3284 0.3054 0.3054 0.2948 0.2716 0.2670 0.2412 0.2451 0.2451
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.88091964
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405355.81404512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47107405
PAW double counting = 61732.71809617 -60111.53518312
entropy T*S EENTRO = -0.00193119
eigenvalues EBANDS = -2630.97370208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65291749 eV
energy without entropy = -414.65098630 energy(sigma->0) = -414.65227376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5487
total energy-change (2. order) :-0.2739986E-03 (-0.6036300E-06)
number of electron 674.0000010 magnetization -0.0002435
augmentation part 200.1605858 magnetization 0.0008942
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.195234 electrons x Angstroem
Tr[quadrupol] -14314.769811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001115 eV
added-field ion interaction 9.738983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72268E-03 rms(broyden)= 0.72221E-03
rms(prec ) = 0.95063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
18.9734 11.3542 4.1512 2.4568 2.2948 2.2948 1.5415 1.5415 1.5887 1.1915
1.1915 0.9070 0.9070 0.6932 0.6932 0.6115 0.6115 0.6472 0.6384 0.5569
0.4321 0.1238 0.4040 0.3660 0.3660 0.3607 0.1637 0.1744 0.1665 0.1694
0.1919 0.2116 0.3185 0.3013 0.3013 0.2909 0.2717 0.2665 0.2412 0.2450
0.2450 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.39020609
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405356.24681602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47147070
PAW double counting = 61732.81762907 -60111.63545540
entropy T*S EENTRO = -0.00193074
eigenvalues EBANDS = -2631.05014936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65319149 eV
energy without entropy = -414.65126075 energy(sigma->0) = -414.65254791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4641
total energy-change (2. order) :-0.1262025E-03 (-0.3147383E-06)
number of electron 674.0000010 magnetization -0.0016312
augmentation part 200.1605390 magnetization -0.0008012
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.194235 electrons x Angstroem
Tr[quadrupol] -14314.811612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001104 eV
added-field ion interaction 10.268671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45382E-03 rms(broyden)= 0.45308E-03
rms(prec ) = 0.59717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
19.0060 11.3614 4.2633 2.5235 2.3738 2.3002 1.5502 1.5502 1.5924 1.4191
1.2626 1.0231 1.0231 0.7016 0.7016 0.6065 0.6065 0.6299 0.6299 0.5831
0.5523 0.4125 0.1260 0.3847 0.3664 0.3664 0.3416 0.1637 0.1665 0.1748
0.1693 0.1920 0.3167 0.2116 0.3014 0.2976 0.2726 0.2695 0.2671 0.2412
0.2479 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.91990487
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405356.51892363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47172722
PAW double counting = 61732.83829935 -60111.65623445
entropy T*S EENTRO = -0.00192981
eigenvalues EBANDS = -2631.30801542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65331769 eV
energy without entropy = -414.65138788 energy(sigma->0) = -414.65267442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4660
total energy-change (2. order) :-0.1101407E-03 (-0.2350904E-06)
number of electron 674.0000010 magnetization -0.0029359
augmentation part 200.1605285 magnetization -0.0018864
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.193163 electrons x Angstroem
Tr[quadrupol] -14314.881372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001092 eV
added-field ion interaction 11.364665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40310E-03 rms(broyden)= 0.40228E-03
rms(prec ) = 0.53304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
19.0603 11.3594 4.3706 2.7577 2.3995 2.2732 1.5640 1.5640 1.6523 1.6523
1.2121 1.0501 1.0501 0.7209 0.7209 0.6956 0.6066 0.6066 0.6118 0.5888
0.5888 0.4649 0.4122 0.1232 0.3703 0.3703 0.3635 0.3350 0.1636 0.1744
0.1665 0.1693 0.1920 0.2113 0.3128 0.3028 0.2972 0.2682 0.2719 0.2553
0.2411 0.2449 0.2449 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.01591103
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405356.76215640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47190521
PAW double counting = 61732.84898323 -60111.66710725
entropy T*S EENTRO = -0.00192943
eigenvalues EBANDS = -2632.16088839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65342783 eV
energy without entropy = -414.65149840 energy(sigma->0) = -414.65278469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5127
total energy-change (2. order) :-0.1058698E-03 (-0.2272574E-06)
number of electron 674.0000010 magnetization 0.0000522
augmentation part 200.1605956 magnetization 0.0013256
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.193864 electrons x Angstroem
Tr[quadrupol] -14314.537918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001100 eV
added-field ion interaction 4.464875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10862E-02 rms(broyden)= 0.10859E-02
rms(prec ) = 0.15684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
11.1927 7.9538 2.8951 2.2983 2.2983 1.7165 1.7165 1.8164 1.8164 1.5195
1.0042 1.0042 0.7493 0.7068 0.7068 0.6693 0.6693 0.0270 0.5495 0.5495
0.4476 0.4298 0.4077 0.3633 0.3633 0.1634 0.1663 0.1716 0.1695 0.2031
0.3257 0.3146 0.2953 0.2773 0.2375 0.2422 0.2464 0.2612 0.2559 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.11611289
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405356.94104698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47196909
PAW double counting = 61732.84061194 -60111.65879954
entropy T*S EENTRO = -0.00192834
eigenvalues EBANDS = -2625.08230693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65353370 eV
energy without entropy = -414.65160536 energy(sigma->0) = -414.65289092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2817
total energy-change (2. order) :-0.4901580E-05 (-0.2254973E-07)
number of electron 674.0000010 magnetization 0.0000522
augmentation part 200.1605956 magnetization 0.0013256
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.194166 electrons x Angstroem
Tr[quadrupol] -14314.360898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001103 eV
added-field ion interaction 0.995910 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.64714506
Ewald energy TEWEN = 355531.65122086
-Hartree energ DENC = -405356.92689421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47201928
PAW double counting = 61732.82969755 -60111.64767675
entropy T*S EENTRO = -0.00192728
eigenvalues EBANDS = -2621.62775643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65353860 eV
energy without entropy = -414.65161132 energy(sigma->0) = -414.65289618
--------------------------------------------------------------------------------------------------------
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 -74.0310 2 -74.0243 3 -74.0268 4 -74.0246 5 -74.0191
6 -74.0090 7 -74.0165 8 -74.0206 9 -74.0266 10 -74.0220
11 -74.0317 12 -74.0135 13 -74.0275 14 -74.0274 15 -74.0281
16 -74.0235 17 -74.5499 18 -74.5479 19 -74.5396 20 -74.5281
21 -74.5422 22 -74.5354 23 -74.5245 24 -74.5481 25 -74.5290
26 -74.5352 27 -74.5299 28 -74.5337 29 -74.5551 30 -74.5485
31 -74.5397 32 -74.5359 33 -74.5250 34 -74.5012 35 -74.5420
36 -74.5366 37 -74.5289 38 -74.5270 39 -74.5353 40 -74.5351
41 -74.5145 42 -74.5113 43 -74.5113 44 -74.5177 45 -74.5030
46 -74.5324 47 -74.5770 48 -74.5215 49 -73.9801 50 -74.0141
51 -73.9843 52 -74.0209 53 -74.1828 54 -73.9936 55 -73.9962
56 -74.0232 57 -74.0228 58 -74.0041 59 -74.0123 60 -74.0189
61 -74.0272 62 -74.0378 63 -74.0011 64 -74.0263 65 -38.0348
66 -38.8210 67 -38.7797 68 -40.5109 69 -76.3133 70 -76.6351
71 -76.0788 72 -75.7165 73 -94.6536
E-fermi : -0.3572 XC(G=0): -5.1238 alpha+bet : -5.3823
Fermi energy: -0.3572401921
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3109 1.00000
2 -21.0230 1.00000
3 -19.9941 1.00000
4 -19.1293 1.00000
5 -11.8861 1.00000
6 -9.9743 1.00000
7 -8.8776 1.00000
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27 -7.0404 1.00000
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286 -1.5491 1.00000
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290 -1.4219 1.00000
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293 -1.4122 1.00000
294 -1.3752 1.00000
295 -1.3147 1.00000
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298 -1.1423 1.00000
299 -1.1117 1.00000
300 -1.0850 1.00000
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302 -0.9058 1.00000
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305 -0.8920 1.00000
306 -0.8863 1.00000
307 -0.8363 1.00000
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316 -0.5794 1.00000
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318 -0.5166 1.00003
319 -0.4938 1.00039
320 -0.4884 1.00066
321 -0.4834 1.00104
322 -0.3877 0.92384
323 -0.3723 0.74266
324 -0.3353 0.16572
325 -0.3274 0.08180
326 -0.3242 0.05426
327 -0.3160 0.00377
328 -0.3158 0.00279
329 -0.3146 -0.00239
330 -0.3137 -0.00592
331 -0.3096 -0.01963
332 -0.3087 -0.02190
333 -0.3071 -0.02549
334 -0.3034 -0.03137
335 -0.2920 -0.03458
336 -0.2657 -0.01329
337 -0.2648 -0.01265
338 -0.2604 -0.00977
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340 -0.1219 -0.00000
341 -0.0841 -0.00000
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348 -0.0599 -0.00000
349 -0.0552 -0.00000
350 -0.0544 -0.00000
351 -0.0501 -0.00000
352 -0.0481 -0.00000
353 0.0572 -0.00000
354 0.2202 -0.00000
355 0.2211 -0.00000
356 0.2255 -0.00000
357 0.2455 -0.00000
358 0.2466 -0.00000
359 0.2523 -0.00000
360 0.3473 -0.00000
361 0.5643 -0.00000
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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) -37.84958
E6 (eV) : -20.0240
E8 (eV) : -17.8256
% E8 : 47.10
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 391135.79794390477.36018************ -322.02729 -283.88998 86.20099
Hartree401286.20581400780.96412************ -237.28323 -193.89438 81.17803
E(xc) -2990.56415 -2991.10756 -3008.93588 -0.34470 -0.40707 0.03298
Local ************************810629.00247 551.20300 474.88963 -166.19172
n-local 308.72043 304.59968 252.28308 -0.61363 0.38806 2.04865
augment 3336.93138 3338.90127 3447.65822 0.73133 -0.82316 -0.73752
Kinetic 9864.59897 9873.85774 10138.38451 11.59569 3.61236 -4.41267
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76702 -39.72778 -26.48250 0.02722 0.04582 0.08947
-------------------------------------------------------------------------------------
Total -66.71041 -61.23269 -6.05566 3.28840 -0.07871 -1.79180
in kB -34.55980 -31.72203 -3.13718 1.70358 -0.04078 -0.92825
external pressure = -23.14 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
-----------------------------------------------------------------------------------------------
-.348E+00 -.171E+00 0.288E+04 0.340E+00 0.176E+00 -.288E+04 0.378E-02 -.161E-02 -.112E+01 0.275E-03 0.127E-03 0.120E-01
-.154E+00 -.135E+00 0.288E+04 0.145E+00 0.149E+00 -.288E+04 0.147E-01 -.852E-02 -.106E+01 -.139E-02 -.120E-03 0.126E-01
0.786E-01 -.475E+00 0.288E+04 -.613E-01 0.458E+00 -.288E+04 -.881E-02 0.228E-01 -.109E+01 -.145E-02 0.108E-02 0.120E-01
0.594E+00 -.154E+00 0.288E+04 -.586E+00 0.182E+00 -.288E+04 -.743E-02 -.224E-01 -.108E+01 -.533E-03 -.814E-03 0.126E-01
-.291E+00 0.408E-01 0.288E+04 0.275E+00 -.677E-01 -.288E+04 0.144E-01 0.259E-01 -.109E+01 0.145E-02 0.362E-04 0.123E-01
-.196E+00 0.759E+00 0.288E+04 0.192E+00 -.718E+00 -.288E+04 0.898E-02 -.351E-01 -.113E+01 0.863E-03 -.111E-02 0.122E-01
-.324E-01 0.176E+00 0.288E+04 0.696E-01 -.193E+00 -.288E+04 -.332E-01 0.229E-01 -.112E+01 0.297E-04 0.214E-03 0.112E-01
0.848E-01 -.527E-01 0.288E+04 -.111E+00 0.630E-01 -.288E+04 0.207E-01 0.390E-02 -.111E+01 -.217E-03 0.244E-04 0.130E-01
-.639E-01 0.301E-01 0.288E+04 0.810E-01 -.218E-02 -.288E+04 -.144E-01 -.209E-01 -.109E+01 0.117E-02 -.163E-02 0.129E-01
-.287E-01 -.393E+00 0.288E+04 0.155E-01 0.384E+00 -.288E+04 0.773E-02 0.155E-01 -.110E+01 0.177E-02 -.339E-03 0.131E-01
-.366E+00 -.870E-01 0.288E+04 0.361E+00 0.910E-01 -.288E+04 -.733E-03 0.265E-02 -.107E+01 0.750E-03 -.739E-03 0.127E-01
0.298E+00 -.518E+00 0.288E+04 -.296E+00 0.532E+00 -.288E+04 0.320E-02 -.136E-01 -.105E+01 -.601E-03 0.477E-03 0.132E-01
0.323E-01 0.572E+00 0.288E+04 -.650E-02 -.574E+00 -.288E+04 -.239E-01 0.628E-02 -.114E+01 0.279E-03 -.375E-03 0.123E-01
0.234E+00 0.225E+00 0.288E+04 -.218E+00 -.215E+00 -.288E+04 -.934E-02 -.552E-02 -.110E+01 -.138E-02 0.122E-02 0.124E-01
0.574E-01 0.347E+00 0.288E+04 -.492E-01 -.331E+00 -.288E+04 -.770E-02 -.147E-01 -.106E+01 -.925E-03 0.793E-03 0.131E-01
0.155E+00 0.111E+00 0.288E+04 -.179E+00 -.109E+00 -.288E+04 0.242E-01 -.385E-02 -.109E+01 -.103E-03 0.115E-02 0.134E-01
0.361E+00 -.137E+01 0.107E+04 -.355E+00 0.138E+01 -.107E+04 -.939E-02 -.167E-01 -.354E+00 0.199E-02 -.151E-04 0.463E-01
-.173E+01 0.430E+00 0.107E+04 0.174E+01 -.413E+00 -.107E+04 -.802E-02 -.267E-01 -.366E+00 0.175E-02 0.339E-03 0.454E-01
-.206E+01 -.191E+01 0.107E+04 0.203E+01 0.194E+01 -.107E+04 0.227E-01 -.286E-01 -.354E+00 -.720E-03 0.143E-02 0.453E-01
0.279E+01 0.854E+00 0.107E+04 -.277E+01 -.842E+00 -.107E+04 -.168E-01 -.192E-01 -.322E+00 0.240E-02 0.151E-03 0.469E-01
-.284E+00 0.653E+00 0.106E+04 0.265E+00 -.640E+00 -.106E+04 0.186E-01 -.163E-01 -.325E+00 -.521E-03 0.910E-03 0.471E-01
0.174E+01 0.294E+01 0.107E+04 -.174E+01 -.294E+01 -.107E+04 -.177E-02 -.127E-01 -.319E+00 -.149E-03 0.110E-02 0.477E-01
0.443E+00 -.147E+01 0.107E+04 -.436E+00 0.151E+01 -.107E+04 -.428E-04 -.182E-01 -.345E+00 -.183E-03 0.427E-03 0.460E-01
0.380E+00 0.164E+01 0.107E+04 -.318E+00 -.164E+01 -.107E+04 -.495E-01 -.163E-01 -.366E+00 0.215E-02 -.458E-03 0.462E-01
-.216E+01 0.359E+00 0.107E+04 0.212E+01 -.307E+00 -.107E+04 0.284E-01 -.513E-01 -.364E+00 -.214E-02 0.773E-03 0.455E-01
-.290E+00 -.432E+01 0.107E+04 0.303E+00 0.433E+01 -.107E+04 -.279E-01 -.219E-01 -.292E+00 -.172E-02 0.294E-03 0.452E-01
0.121E+01 0.133E+01 0.107E+04 -.122E+01 -.133E+01 -.107E+04 0.330E-02 -.792E-03 -.310E+00 -.202E-02 0.526E-03 0.469E-01
0.199E+01 -.388E+01 0.107E+04 -.198E+01 0.386E+01 -.107E+04 0.471E-02 -.696E-02 -.289E+00 0.441E-03 -.114E-02 0.462E-01
-.219E+01 0.280E+01 0.107E+04 0.220E+01 -.279E+01 -.107E+04 -.273E-02 -.150E-01 -.364E+00 0.367E-04 -.150E-02 0.457E-01
-.139E+00 0.668E+00 0.107E+04 0.131E+00 -.680E+00 -.107E+04 0.512E-02 0.198E-02 -.373E+00 0.415E-03 -.125E-02 0.468E-01
0.647E-01 0.394E+01 0.107E+04 -.123E+00 -.392E+01 -.107E+04 0.463E-01 -.166E-01 -.353E+00 -.204E-02 0.211E-04 0.472E-01
0.151E-01 -.131E+01 0.106E+04 0.123E-02 0.120E+01 -.106E+04 -.117E-01 0.646E-01 -.396E+00 0.286E-03 -.161E-02 0.455E-01
0.845E+01 0.184E+02 -.753E+03 -.839E+01 -.183E+02 0.753E+03 -.294E-01 -.975E-01 0.327E+00 -.200E-02 0.466E-03 0.495E-01
0.158E+02 -.396E+01 -.751E+03 -.158E+02 0.394E+01 0.750E+03 -.750E-01 0.483E-02 0.288E+00 0.105E-03 -.973E-03 0.493E-01
0.101E+02 0.107E+02 -.768E+03 -.101E+02 -.106E+02 0.768E+03 -.442E-01 -.678E-01 0.432E+00 0.264E-02 0.673E-03 0.493E-01
0.254E+01 -.273E+01 -.764E+03 -.256E+01 0.267E+01 0.763E+03 -.116E-02 0.479E-01 0.491E+00 0.340E-02 0.282E-04 0.498E-01
0.273E+01 0.128E+02 -.768E+03 -.269E+01 -.128E+02 0.768E+03 -.340E-01 -.211E-01 0.483E+00 -.977E-03 0.473E-03 0.496E-01
-.405E+01 -.670E+01 -.774E+03 0.403E+01 0.669E+01 0.773E+03 0.216E-01 0.651E-02 0.494E+00 0.911E-03 0.143E-02 0.492E-01
0.244E+01 0.505E+01 -.773E+03 -.245E+01 -.508E+01 0.773E+03 0.981E-02 0.171E-01 0.488E+00 0.377E-03 0.212E-02 0.491E-01
0.701E+01 -.717E+01 -.767E+03 -.697E+01 0.719E+01 0.767E+03 -.325E-01 -.747E-02 0.473E+00 0.101E-02 -.103E-02 0.492E-01
-.155E+02 -.629E+01 -.751E+03 0.155E+02 0.624E+01 0.751E+03 0.612E-01 0.237E-01 0.491E+00 -.953E-04 0.647E-03 0.494E-01
-.840E+01 0.148E+02 -.744E+03 0.844E+01 -.148E+02 0.744E+03 0.373E-02 -.520E-01 0.612E+00 -.252E-02 -.100E-02 0.501E-01
-.295E+01 -.674E+01 -.740E+03 0.289E+01 0.678E+01 0.740E+03 0.734E-01 -.393E-01 0.220E+00 -.341E-02 -.463E-03 0.490E-01
-.953E+01 0.626E+01 -.767E+03 0.948E+01 -.625E+01 0.766E+03 0.245E-01 0.145E-01 0.504E+00 0.187E-02 -.778E-03 0.499E-01
-.673E+01 -.169E+02 -.760E+03 0.673E+01 0.169E+02 0.759E+03 0.154E-01 0.772E-01 0.442E+00 -.717E-03 0.120E-02 0.483E-01
-.215E+01 -.226E+01 -.772E+03 0.211E+01 0.227E+01 0.772E+03 0.371E-01 -.134E-01 0.522E+00 0.116E-02 0.198E-03 0.488E-01
0.376E+01 -.206E+02 -.767E+03 -.375E+01 0.203E+02 0.767E+03 0.318E-02 0.221E+00 0.238E+00 -.120E-02 -.147E-02 0.485E-01
-.315E+01 0.562E+01 -.768E+03 0.316E+01 -.558E+01 0.768E+03 -.871E-02 -.503E-01 0.522E+00 -.565E-03 -.152E-02 0.494E-01
0.117E+02 0.637E+02 -.245E+04 -.114E+02 -.642E+02 0.245E+04 -.329E+00 0.421E+00 0.838E+00 -.241E-02 -.850E-03 0.168E-01
0.264E+02 0.607E+02 -.260E+04 -.264E+02 -.608E+02 0.260E+04 -.861E-02 0.131E+00 0.105E+01 -.267E-03 0.137E-02 0.164E-01
0.742E+02 0.657E+02 -.252E+04 -.747E+02 -.669E+02 0.252E+04 0.481E+00 0.102E+01 0.207E+01 0.377E-03 0.548E-03 0.160E-01
-.767E+01 0.723E+02 -.258E+04 0.767E+01 -.723E+02 0.258E+04 -.504E-02 0.222E-01 0.815E+00 -.995E-03 -.242E-03 0.172E-01
0.178E+02 -.902E+02 -.244E+04 -.173E+02 0.912E+02 0.244E+04 -.595E+00 -.113E+01 0.229E+01 -.212E-02 -.139E-02 0.158E-01
0.145E+02 -.289E+02 -.261E+04 -.146E+02 0.291E+02 0.260E+04 0.111E+00 -.189E+00 0.996E+00 -.534E-03 -.996E-03 0.172E-01
0.584E+02 -.285E+02 -.257E+04 -.589E+02 0.287E+02 0.257E+04 0.543E+00 -.198E+00 0.140E+01 0.141E-02 -.886E-03 0.171E-01
0.843E+01 0.334E+01 -.263E+04 -.847E+01 -.330E+01 0.263E+04 0.361E-01 -.695E-02 0.101E+01 0.652E-03 0.234E-03 0.171E-01
0.106E+02 0.169E+02 -.263E+04 -.106E+02 -.170E+02 0.263E+04 0.315E-01 0.938E-01 0.104E+01 0.115E-02 0.134E-02 0.166E-01
-.519E+01 0.151E+02 -.261E+04 0.508E+01 -.151E+02 0.261E+04 0.991E-01 0.132E-01 0.108E+01 0.222E-02 0.324E-03 0.173E-01
-.294E+02 0.209E+02 -.261E+04 0.294E+02 -.209E+02 0.261E+04 -.381E-01 0.189E-01 0.103E+01 0.118E-03 -.260E-03 0.177E-01
-.810E+02 0.254E+02 -.252E+04 0.811E+02 -.256E+02 0.252E+04 -.360E-01 0.128E+00 0.738E+00 -.118E-03 -.918E-03 0.179E-01
-.170E+02 -.321E+02 -.262E+04 0.170E+02 0.321E+02 0.262E+04 0.776E-02 0.626E-01 0.102E+01 0.571E-03 0.153E-02 0.173E-01
-.449E+02 -.827E+02 -.248E+04 0.451E+02 0.823E+02 0.248E+04 -.309E+00 0.251E+00 -.342E+00 -.108E-02 -.229E-03 0.176E-01
-.604E+01 -.600E+02 -.260E+04 0.620E+01 0.602E+02 0.260E+04 -.156E+00 -.165E+00 0.102E+01 -.677E-03 0.329E-03 0.173E-01
-.420E+02 -.313E+02 -.260E+04 0.420E+02 0.313E+02 0.260E+04 -.926E-02 -.156E-01 0.104E+01 0.185E-02 0.140E-03 0.179E-01
-.234E+01 0.337E+02 -.252E+03 0.346E+01 -.340E+02 0.253E+03 0.706E+00 0.238E+00 0.232E+01 -.158E-05 -.333E-04 -.115E-02
-.217E+02 -.192E+02 -.246E+03 0.221E+02 0.190E+02 0.244E+03 -.506E+00 -.335E+00 0.364E+01 -.752E-04 -.278E-04 -.982E-03
-.178E+02 0.356E+02 -.300E+03 0.206E+02 -.381E+02 0.302E+03 -.427E+01 0.316E+01 -.189E+01 -.339E-03 0.129E-03 -.131E-02
-.211E+01 -.943E+02 -.336E+03 0.433E+01 0.103E+03 0.340E+03 -.239E+01 -.775E+01 -.313E+01 -.213E-03 -.281E-03 -.128E-02
-.138E+03 -.249E+03 -.165E+04 0.145E+03 0.282E+03 0.165E+04 -.514E+01 -.288E+02 0.252E+01 -.345E-03 -.358E-04 -.751E-02
0.182E+03 -.184E+02 -.183E+04 -.217E+03 -.238E+01 0.182E+04 0.356E+02 0.199E+02 0.145E+02 -.618E-03 -.541E-04 -.777E-02
-.211E+03 0.213E+03 -.169E+04 0.235E+03 -.228E+03 0.170E+04 -.280E+02 0.140E+02 -.136E+02 0.124E-03 -.298E-03 -.702E-02
0.266E+03 0.548E+02 -.173E+04 -.309E+03 -.524E+02 0.173E+04 0.425E+02 -.493E+01 -.819E-01 -.880E-03 0.218E-03 -.743E-02
-.842E+02 0.615E+02 -.185E+04 0.845E+02 -.562E+02 0.187E+04 0.667E+00 -.545E+01 -.161E+02 -.222E-03 -.682E-04 -.680E-02
-----------------------------------------------------------------------------------------------
-.391E+02 0.965E+01 0.870E+01 -.853E-13 -.568E-13 -.864E-11 0.391E+02 -.965E+01 -.107E+02 -.248E-02 -.412E-03 0.196E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98713 6.35783 0.04896 -0.004168 0.003453 -0.100026
9.60146 8.75844 0.04826 0.004905 0.005550 -0.109114
8.21604 6.35760 0.05012 0.007197 0.006734 -0.078750
6.83019 8.75866 0.04964 0.000661 0.005349 -0.080439
12.37274 3.95696 0.04950 0.000515 -0.000913 -0.087764
10.98725 1.55711 0.04850 0.006127 0.004403 -0.098429
9.60206 3.95717 0.04863 0.004139 0.005895 -0.099296
2.67162 1.55666 0.04801 -0.005350 0.014175 -0.121233
15.14488 8.75859 0.05025 0.003950 0.005494 -0.068481
13.75859 6.35782 0.04962 -0.003844 0.006061 -0.090514
12.37268 8.75814 0.04970 -0.005246 0.005867 -0.088561
5.44390 6.35762 0.04909 0.004004 0.001101 -0.091784
8.21597 1.55678 0.04873 0.002222 0.004465 -0.099591
6.83011 3.95704 0.05040 0.005659 0.004862 -0.068941
5.44392 1.55675 0.04984 -0.000415 0.002099 -0.082188
4.05778 3.95694 0.04978 0.000364 -0.000947 -0.084992
12.37297 7.15710 2.33203 -0.001520 -0.006882 0.031220
10.98720 4.75678 2.33237 0.003402 -0.009746 0.030601
9.60114 7.15850 2.33250 -0.007042 0.008089 0.046064
13.76137 4.75726 2.33353 0.006219 -0.006626 0.021316
10.98656 9.55725 2.33267 -0.000387 -0.002449 0.043699
4.05862 2.35727 2.33317 0.005060 -0.006358 0.034761
8.21634 9.55750 2.33073 0.006610 0.017209 -0.010900
12.37528 2.35702 2.33272 0.014142 -0.011044 0.048244
8.21332 4.75852 2.33445 -0.017065 0.002089 0.065717
6.82797 7.15544 2.33472 -0.016539 -0.014385 0.072153
5.44292 4.75775 2.33729 -0.007308 -0.006101 0.053202
15.14600 7.15415 2.33500 0.014610 -0.022643 0.061096
9.60142 2.35662 2.33175 0.005806 -0.007759 0.025748
13.75868 9.55687 2.33252 -0.002752 -0.011125 0.042908
6.82738 2.35726 2.33360 -0.013722 0.002739 0.052772
16.53094 9.55375 2.33499 0.004937 -0.045918 0.087446
5.44525 3.15292 4.59488 0.028793 -0.010766 0.028683
4.05874 5.54939 4.59182 -0.041115 -0.010971 -0.050619
2.67423 3.15184 4.58701 -0.035433 -0.021756 0.015535
12.37066 5.54732 4.57996 -0.016704 -0.004812 0.049367
6.83247 0.75215 4.58262 0.009623 0.009856 0.078686
10.98558 7.94927 4.58294 -0.003018 -0.004455 0.059137
4.05624 0.74927 4.58123 0.003100 -0.003158 0.055435
13.75779 7.95272 4.58092 0.002601 0.017497 0.069171
9.59978 5.54578 4.58483 0.006349 -0.020563 0.087421
8.21691 3.15185 4.58348 0.034929 -0.013148 0.091080
6.82662 5.55218 4.59778 0.006466 -0.005262 0.042993
10.98504 3.14886 4.58469 -0.024848 0.020407 0.110059
8.21405 7.95161 4.58185 0.014235 0.015882 0.059562
1.28242 0.75074 4.57950 -0.000585 -0.003130 0.061732
5.44366 7.94183 4.59845 0.017384 -0.073565 0.190776
9.60141 0.75297 4.58157 -0.007443 -0.004987 0.080336
6.84740 3.92668 6.89414 -0.020170 -0.030878 0.002543
5.44248 1.52978 6.88045 0.015878 0.047787 0.017266
4.04255 3.92164 6.87998 -0.057441 -0.120740 -0.290131
8.21533 1.54025 6.89924 -0.008551 0.015251 0.024541
5.43664 6.34584 6.90143 -0.064838 -0.178485 -0.019569
15.13513 8.75551 6.87973 0.001343 -0.004515 0.036023
13.73426 6.35039 6.86746 -0.034262 0.002643 -0.105803
12.36719 8.74404 6.88369 0.001322 0.028069 -0.011708
2.66721 1.53404 6.88104 0.007393 0.012628 0.011945
12.36358 3.93962 6.88249 -0.012765 0.000635 0.014419
10.98698 1.54067 6.88605 -0.027769 0.015162 -0.016571
9.60125 3.93656 6.91328 -0.024825 -0.011540 0.094061
9.60033 8.73944 6.88483 -0.009183 0.002096 -0.024728
8.23143 6.34754 6.88752 -0.068390 -0.184479 0.364158
6.83641 8.75038 6.88285 0.004241 -0.004061 0.004300
10.98405 6.34181 6.88684 -0.004236 -0.017065 -0.023532
8.47690 3.28502 9.32487 1.732340 -0.141922 3.372336
8.16259 5.48318 8.88946 -0.183816 -0.558117 1.908238
5.61356 4.88125 9.45198 -1.485540 0.573996 0.007821
5.06907 6.30325 9.42595 -0.168322 1.028331 0.569720
8.02650 5.44084 10.01467 1.876228 3.995294 -3.504369
4.79407 5.44915 9.07990 1.403978 -0.861741 -0.240615
8.87901 3.35985 10.57282 -3.361196 -0.802977 -3.601377
6.20911 4.54214 10.89145 -0.495847 -2.498859 0.740812
7.68063 4.46962 11.10897 0.974924 -0.146319 0.384922
-----------------------------------------------------------------------------------
total drift: -0.000155 -0.000048 0.002578
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.5031218155 eV
energy without entropy= -452.5011945353 energy(sigma->0) = -452.50247939
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.203 7.794
2 0.376 0.216 7.203 7.794
3 0.375 0.216 7.203 7.794
4 0.375 0.215 7.203 7.794
5 0.375 0.215 7.204 7.794
6 0.376 0.215 7.205 7.795
7 0.376 0.215 7.204 7.795
8 0.375 0.215 7.204 7.794
9 0.376 0.215 7.203 7.794
10 0.375 0.215 7.203 7.794
11 0.376 0.216 7.202 7.794
12 0.376 0.215 7.203 7.794
13 0.376 0.215 7.203 7.794
14 0.376 0.215 7.203 7.794
15 0.376 0.216 7.203 7.794
16 0.376 0.215 7.203 7.794
17 0.367 0.276 7.197 7.840
18 0.366 0.275 7.197 7.839
19 0.366 0.275 7.198 7.840
20 0.366 0.275 7.200 7.841
21 0.367 0.275 7.198 7.840
22 0.366 0.275 7.199 7.840
23 0.366 0.275 7.200 7.841
24 0.366 0.275 7.197 7.838
25 0.366 0.275 7.199 7.840
26 0.366 0.275 7.198 7.839
27 0.366 0.275 7.199 7.839
28 0.366 0.275 7.199 7.840
29 0.366 0.275 7.196 7.838
30 0.367 0.276 7.197 7.839
31 0.366 0.275 7.198 7.839
32 0.366 0.275 7.199 7.839
33 0.365 0.273 7.197 7.836
34 0.365 0.273 7.201 7.840
35 0.366 0.274 7.195 7.836
36 0.366 0.274 7.197 7.837
37 0.365 0.273 7.198 7.836
38 0.365 0.273 7.198 7.836
39 0.366 0.273 7.197 7.836
40 0.366 0.274 7.197 7.837
41 0.365 0.272 7.199 7.837
42 0.365 0.272 7.199 7.836
43 0.366 0.273 7.198 7.837
44 0.365 0.273 7.199 7.837
45 0.366 0.272 7.203 7.841
46 0.366 0.274 7.197 7.837
47 0.367 0.275 7.189 7.831
48 0.366 0.273 7.198 7.837
49 0.372 0.214 7.218 7.804
50 0.375 0.215 7.202 7.792
51 0.365 0.208 7.220 7.793
52 0.375 0.216 7.201 7.792
53 0.357 0.224 7.192 7.774
54 0.375 0.214 7.206 7.795
55 0.373 0.211 7.213 7.797
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.201 7.792
58 0.375 0.214 7.204 7.792
59 0.375 0.214 7.202 7.791
60 0.373 0.217 7.203 7.793
61 0.376 0.215 7.201 7.792
62 0.383 0.226 7.208 7.816
63 0.374 0.214 7.205 7.793
64 0.375 0.215 7.201 7.792
65 0.818 0.249 0.117 1.184
66 0.942 0.499 0.223 1.664
67 1.063 0.652 0.308 2.022
68 1.196 0.667 0.371 2.234
69 0.147 0.648 0.000 0.795
70 0.150 0.633 0.000 0.783
71 0.157 0.605 0.000 0.762
72 0.153 0.628 0.000 0.782
73 0.518 0.670 0.107 1.296
--------------------------------------------------
tot 28.84 20.92 461.99 511.75
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): 5398.650
User time (sec): 4241.627
System time (sec): 1157.023
Elapsed time (sec): 5400.477
Maximum memory used (kb): 217968.
Average memory used (kb): N/A
Minor page faults: 220902
Major page faults: 8
Voluntary context switches: 3314